# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_zhy006
_database_code_depnum_ccdc_archive 'CCDC 2015654'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University
China
;
_audit_update_record             
;
2020-07-11 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H25 Br O6'
_chemical_formula_sum            'C28 H25 Br O6'
_chemical_formula_weight         537.39

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.6194(5)
_cell_length_b                   15.9110(9)
_cell_length_c                   16.4920(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2524.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      29.84

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.455
_exptl_crystal_size_min          0.272
_exptl_absorpt_coefficient_mu    1.669
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5125
_exptl_absorpt_correction_T_max  0.7116
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115413
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.474
_diffrn_reflns_theta_max         33.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9563
_reflns_number_gt                8101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+0.7606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3157 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.011(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9563
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.89258(3) 0.80315(2) 0.81347(2) 0.04227(7) Uani 1 1 d . . . . .
O1 O 0.60873(18) 0.30571(10) 0.60559(8) 0.0322(3) Uani 1 1 d . . . . .
O2 O 0.4406(2) 0.39164(12) 0.56017(10) 0.0417(4) Uani 1 1 d . . . . .
O3 O 0.22555(18) 0.42300(11) 0.89497(9) 0.0352(4) Uani 1 1 d . . . . .
O4 O 0.14500(16) 0.51289(11) 0.80153(10) 0.0364(4) Uani 1 1 d . . . . .
O5 O 0.65657(14) 0.40797(9) 0.73099(7) 0.0204(2) Uani 1 1 d . . . . .
O6 O 0.47266(14) 0.41572(9) 0.82410(8) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.6654(4) 0.1679(2) 0.5639(2) 0.0687(10) Uani 1 1 d . . . . .
H1A H 0.642966 0.121859 0.526678 0.103 Uiso 1 1 calc R U . . .
H1B H 0.655349 0.148504 0.619969 0.103 Uiso 1 1 calc R U . . .
H1C H 0.761339 0.186304 0.554667 0.103 Uiso 1 1 calc R U . . .
C2 C 0.5687(3) 0.23974(17) 0.54916(15) 0.0479(7) Uani 1 1 d . . . . .
H2A H 0.577031 0.259797 0.492545 0.057 Uiso 1 1 calc R U . . .
H2B H 0.471266 0.222331 0.558864 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5392(2) 0.37785(14) 0.60244(11) 0.0271(4) Uani 1 1 d . . . . .
C4 C 0.6123(2) 0.44385(11) 0.65624(10) 0.0202(3) Uani 1 1 d . . . . .
C5 C 0.5202(2) 0.52241(12) 0.66945(11) 0.0222(3) Uani 1 1 d . . . . .
H5A H 0.490357 0.541833 0.614480 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3892(2) 0.50753(12) 0.71771(11) 0.0234(3) Uani 1 1 d . . . . .
H6A H 0.307678 0.533659 0.697240 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3727(2) 0.46244(12) 0.78545(11) 0.0222(3) Uani 1 1 d . . . . .
C8 C 0.2416(2) 0.46236(13) 0.83354(12) 0.0252(4) Uani 1 1 d . . . . .
C9 C 0.0186(3) 0.5202(2) 0.84798(17) 0.0507(7) Uani 1 1 d . . . . .
H9A H -0.046554 0.557229 0.819553 0.076 Uiso 1 1 calc R U . . .
H9B H 0.039806 0.543744 0.901465 0.076 Uiso 1 1 calc R U . . .
H9C H -0.023396 0.464451 0.854508 0.076 Uiso 1 1 calc R U . . .
C11 C 0.5558(2) 0.36254(12) 0.77475(11) 0.0210(3) Uani 1 1 d . . . . .
H11A H 0.495334 0.330394 0.736409 0.025 Uiso 1 1 calc R U . . .
C12 C 0.63138(19) 0.30242(12) 0.83020(11) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.5775(2) 0.28236(13) 0.90601(12) 0.0296(4) Uani 1 1 d . . . . .
H13A H 0.494564 0.308566 0.924437 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6447(3) 0.22417(16) 0.95468(14) 0.0402(6) Uani 1 1 d . . . . .
H14A H 0.607560 0.210433 1.006382 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7654(3) 0.18612(18) 0.92833(16) 0.0458(6) Uani 1 1 d . . . . .
H15A H 0.811763 0.146752 0.962153 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8188(3) 0.20519(18) 0.85285(18) 0.0470(6) Uani 1 1 d . . . . .
H16A H 0.901613 0.178644 0.834689 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7517(2) 0.26314(15) 0.80336(15) 0.0357(5) Uani 1 1 d . . . . .
H17A H 0.788234 0.275841 0.751256 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6061(2) 0.59348(11) 0.70617(10) 0.0221(3) Uani 1 1 d . . . . .
C22 C 0.6320(2) 0.59778(13) 0.78929(11) 0.0256(4) Uani 1 1 d . . . . .
H22A H 0.590432 0.557751 0.824507 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7174(2) 0.65962(13) 0.82123(13) 0.0277(4) Uani 1 1 d . . . . .
H23A H 0.735725 0.661452 0.877806 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7756(2) 0.71848(13) 0.77006(13) 0.0278(4) Uani 1 1 d . . . . .
C25 C 0.7493(2) 0.71715(12) 0.68721(14) 0.0315(4) Uani 1 1 d . . . . .
H25A H 0.788234 0.758556 0.652484 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6652(2) 0.65430(13) 0.65632(12) 0.0279(4) Uani 1 1 d . . . . .
H26A H 0.647304 0.652643 0.599690 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7423(2) 0.46796(12) 0.60875(11) 0.0214(3) Uani 1 1 d . . . . .
C32 C 0.8733(2) 0.46631(13) 0.64298(12) 0.0275(4) Uani 1 1 d . . . . .
H32A H 0.884777 0.447982 0.697389 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9885(2) 0.49141(15) 0.59802(15) 0.0343(5) Uani 1 1 d . . . . .
H33A H 1.078307 0.490272 0.621920 0.041 Uiso 1 1 calc R U . . .
C34 C 0.9727(3) 0.51805(14) 0.51852(15) 0.0343(5) Uani 1 1 d . . . . .
H34A H 1.051599 0.534917 0.487907 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8421(3) 0.51998(15) 0.48401(13) 0.0327(5) Uani 1 1 d . . . . .
H35A H 0.830930 0.538566 0.429656 0.039 Uiso 1 1 calc R U . . .
C36 C 0.7274(2) 0.49492(15) 0.52840(12) 0.0292(4) Uani 1 1 d . . . . .
H36A H 0.637832 0.496012 0.504199 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br C24 1.896(2) . ?
O1 C3 1.329(3) . ?
O1 C2 1.455(3) . ?
O2 C3 1.197(3) . ?
O3 C8 1.201(3) . ?
O4 C8 1.337(3) . ?
O4 C9 1.442(3) . ?
O5 C11 1.408(2) . ?
O5 C4 1.424(2) . ?
O6 C7 1.372(2) . ?
O6 C11 1.421(2) . ?
C1 C2 1.493(5) . ?
C3 C4 1.544(3) . ?
C4 C31 1.525(3) . ?
C4 C5 1.547(3) . ?
C5 C6 1.509(3) . ?
C5 C21 1.525(3) . ?
C6 C7 1.337(3) . ?
C7 C8 1.491(3) . ?
C11 C12 1.510(3) . ?
C12 C17 1.388(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.380(4) . ?
C15 C16 1.380(4) . ?
C16 C17 1.390(3) . ?
C21 C26 1.391(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.390(3) . ?
C25 C26 1.383(3) . ?
C31 C32 1.381(3) . ?
C31 C36 1.400(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.380(4) . ?
C35 C36 1.383(3) . ?

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
C3 O1 C2 117.7(2) . . ?
C8 O4 C9 115.11(19) . . ?
C11 O5 C4 116.33(14) . . ?
C7 O6 C11 116.80(14) . . ?
O1 C2 C1 106.4(3) . . ?
O2 C3 O1 125.4(2) . . ?
O2 C3 C4 124.8(2) . . ?
O1 C3 C4 109.64(17) . . ?
O5 C4 C31 107.45(16) . . ?
O5 C4 C3 111.17(15) . . ?
C31 C4 C3 104.43(14) . . ?
O5 C4 C5 111.92(14) . . ?
C31 C4 C5 109.78(15) . . ?
C3 C4 C5 111.73(17) . . ?
C6 C5 C21 111.03(15) . . ?
C6 C5 C4 115.16(16) . . ?
C21 C5 C4 110.20(15) . . ?
C7 C6 C5 128.60(18) . . ?
C6 C7 O6 126.56(18) . . ?
C6 C7 C8 123.06(18) . . ?
O6 C7 C8 110.21(15) . . ?
O3 C8 O4 123.89(19) . . ?
O3 C8 C7 123.91(19) . . ?
O4 C8 C7 112.18(17) . . ?
O5 C11 O6 112.05(15) . . ?
O5 C11 C12 107.73(15) . . ?
O6 C11 C12 107.54(14) . . ?
C17 C12 C13 119.62(19) . . ?
C17 C12 C11 119.57(17) . . ?
C13 C12 C11 120.70(18) . . ?
C14 C13 C12 120.0(2) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 C16 120.1(2) . . ?
C15 C16 C17 120.2(3) . . ?
C12 C17 C16 119.9(2) . . ?
C26 C21 C22 118.27(19) . . ?
C26 C21 C5 120.14(16) . . ?
C22 C21 C5 121.54(17) . . ?
C23 C22 C21 120.94(19) . . ?
C24 C23 C22 119.36(19) . . ?
C23 C24 C25 121.1(2) . . ?
C23 C24 Br 119.50(17) . . ?
C25 C24 Br 119.37(16) . . ?
C26 C25 C24 118.67(19) . . ?
C25 C26 C21 121.61(19) . . ?
C32 C31 C36 119.08(19) . . ?
C32 C31 C4 122.26(17) . . ?
C36 C31 C4 118.63(18) . . ?
C31 C32 C33 120.21(19) . . ?
C34 C33 C32 120.3(2) . . ?
C35 C34 C33 119.8(2) . . ?
C34 C35 C36 120.1(2) . . ?
C35 C36 C31 120.5(2) . . ?

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
C3 O1 C2 C1 178.2(2) . . . . ?
C2 O1 C3 O2 4.6(3) . . . . ?
C2 O1 C3 C4 -170.62(17) . . . . ?
C11 O5 C4 C31 -164.52(15) . . . . ?
C11 O5 C4 C3 -50.8(2) . . . . ?
C11 O5 C4 C5 74.90(19) . . . . ?
O2 C3 C4 O5 142.6(2) . . . . ?
O1 C3 C4 O5 -42.1(2) . . . . ?
O2 C3 C4 C31 -101.8(2) . . . . ?
O1 C3 C4 C31 73.51(18) . . . . ?
O2 C3 C4 C5 16.8(3) . . . . ?
O1 C3 C4 C5 -167.89(15) . . . . ?
O5 C4 C5 C6 -59.3(2) . . . . ?
C31 C4 C5 C6 -178.56(15) . . . . ?
C3 C4 C5 C6 66.07(19) . . . . ?
O5 C4 C5 C21 67.19(19) . . . . ?
C31 C4 C5 C21 -52.03(18) . . . . ?
C3 C4 C5 C21 -167.40(14) . . . . ?
C21 C5 C6 C7 -82.6(2) . . . . ?
C4 C5 C6 C7 43.5(3) . . . . ?
C5 C6 C7 O6 -3.5(3) . . . . ?
C5 C6 C7 C8 171.27(18) . . . . ?
C11 O6 C7 C6 -46.4(3) . . . . ?
C11 O6 C7 C8 138.30(17) . . . . ?
C9 O4 C8 O3 2.3(3) . . . . ?
C9 O4 C8 C7 -176.1(2) . . . . ?
C6 C7 C8 O3 -179.1(2) . . . . ?
O6 C7 C8 O3 -3.6(3) . . . . ?
C6 C7 C8 O4 -0.8(3) . . . . ?
O6 C7 C8 O4 174.76(17) . . . . ?
C4 O5 C11 O6 -84.62(18) . . . . ?
C4 O5 C11 C12 157.29(15) . . . . ?
C7 O6 C11 O5 75.8(2) . . . . ?
C7 O6 C11 C12 -166.04(16) . . . . ?
O5 C11 C12 C17 -37.6(2) . . . . ?
O6 C11 C12 C17 -158.53(19) . . . . ?
O5 C11 C12 C13 146.10(18) . . . . ?
O6 C11 C12 C13 25.1(2) . . . . ?
C17 C12 C13 C14 0.7(3) . . . . ?
C11 C12 C13 C14 177.1(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C13 C12 C17 C16 -1.1(4) . . . . ?
C11 C12 C17 C16 -177.4(2) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C6 C5 C21 C26 -136.12(19) . . . . ?
C4 C5 C21 C26 95.1(2) . . . . ?
C6 C5 C21 C22 46.3(2) . . . . ?
C4 C5 C21 C22 -82.5(2) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
C5 C21 C22 C23 175.83(18) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C22 C23 C24 Br -179.99(16) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
Br C24 C25 C26 179.18(16) . . . . ?
C24 C25 C26 C21 0.6(3) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
C5 C21 C26 C25 -176.70(19) . . . . ?
O5 C4 C31 C32 -9.8(2) . . . . ?
C3 C4 C31 C32 -128.0(2) . . . . ?
C5 C4 C31 C32 112.1(2) . . . . ?
O5 C4 C31 C36 172.00(17) . . . . ?
C3 C4 C31 C36 53.9(2) . . . . ?
C5 C4 C31 C36 -66.1(2) . . . . ?
C36 C31 C32 C33 0.2(3) . . . . ?
C4 C31 C32 C33 -177.96(19) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C4 C31 C36 C35 177.88(19) . . . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.053



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_ktf005
_database_code_depnum_ccdc_archive 'CCDC 2025197'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H58 N4 O4 Sm, 3(C F3 O3 S), 2(C2 H6 O)'
_chemical_formula_sum            'C45 H70 F9 N4 O15 S3 Sm'
_chemical_formula_weight         1324.58

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.8034(9)
_cell_length_b                   13.3417(9)
_cell_length_c                   21.6804(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.981(3)
_cell_angle_gamma                90
_cell_volume                     3123.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    142(2)
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      29.46

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1358
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    1.126
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      142(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9586
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.422
_diffrn_reflns_theta_max         30.162
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.518
_diffrn_reflns_point_group_measured_fraction_full 0.522
_reflns_number_total             9586
_reflns_number_gt                9066
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+9.2553P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.46(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         9586
_refine_ls_number_parameters     735
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.73471(2) 0.46955(6) 0.25004(2) 0.02388(6) Uani 1 1 d D . . . .
O1 O 0.8781(3) 0.3849(3) 0.30832(18) 0.0285(8) Uani 1 1 d . . . . .
O2 O 0.8288(4) 0.3485(4) 0.18504(19) 0.0311(9) Uani 1 1 d . . . . .
O3 O 0.8767(4) 0.5698(3) 0.20441(18) 0.0274(8) Uani 1 1 d . . . . .
O4 O 0.7978(4) 0.5976(3) 0.32386(17) 0.0298(8) Uani 1 1 d . . . . .
N1 N 0.9656(4) 0.3082(4) 0.3050(2) 0.0301(10) Uani 1 1 d . . . . .
N2 N 0.9444(7) 0.2247(6) 0.1458(3) 0.0385(15) Uani 1 1 d D . . . .
H2N H 1.002(10) 0.177(8) 0.155(6) 0.17(7) Uiso 1 1 d D . . . .
N3 N 0.9523(4) 0.6511(4) 0.2162(2) 0.0288(9) Uani 1 1 d . . . . .
N4 N 0.8863(5) 0.7315(4) 0.3713(2) 0.0306(10) Uani 1 1 d D . . . .
H4N H 0.928(6) 0.788(3) 0.364(3) 0.04(2) Uiso 1 1 d D . . . .
C1 C 1.0954(5) 0.3512(6) 0.2994(3) 0.0374(14) Uani 1 1 d . . . . .
H1A H 1.123553 0.378092 0.340088 0.045 Uiso 1 1 calc R U . . .
H1B H 1.152403 0.296294 0.288674 0.045 Uiso 1 1 calc R U . . .
C2 C 1.1040(5) 0.4331(5) 0.2519(3) 0.0366(14) Uani 1 1 d . . . . .
H2A H 1.038398 0.423307 0.219420 0.044 Uiso 1 1 calc R U . . .
H2B H 1.185127 0.428814 0.232120 0.044 Uiso 1 1 calc R U . . .
C3 C 1.0902(6) 0.5358(5) 0.2801(3) 0.0365(13) Uani 1 1 d . . . . .
H3A H 1.161323 0.548541 0.309077 0.044 Uiso 1 1 calc R U . . .
H3B H 1.013859 0.537286 0.304116 0.044 Uiso 1 1 calc R U . . .
C4 C 1.0837(6) 0.6183(6) 0.2323(3) 0.0414(15) Uani 1 1 d . . . . .
H4A H 1.122866 0.594499 0.194346 0.050 Uiso 1 1 calc R U . . .
H4B H 1.131616 0.676756 0.248007 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9580(6) 0.2454(5) 0.3627(3) 0.0371(13) Uani 1 1 d . . . . .
H11A H 0.951114 0.288327 0.399672 0.044 Uiso 1 1 calc R U . . .
H11B H 1.031958 0.201982 0.368198 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8420(7) 0.1830(6) 0.3519(3) 0.0426(15) Uani 1 1 d . . . . .
H12A H 0.769846 0.216122 0.370172 0.051 Uiso 1 1 calc R U . . .
H12B H 0.852470 0.115729 0.370608 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8238(6) 0.1751(5) 0.2819(3) 0.0389(14) Uani 1 1 d . . . . .
H13A H 0.825124 0.104085 0.268643 0.047 Uiso 1 1 calc R U . . .
H13B H 0.743892 0.205260 0.268107 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9317(7) 0.2324(6) 0.2556(3) 0.0331(16) Uani 1 1 d . . . . .
H14 H 1.002854 0.185234 0.251418 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8984(5) 0.2765(4) 0.1922(3) 0.0282(11) Uani 1 1 d D . . . .
C21 C 0.9077(7) 0.2458(6) 0.0822(3) 0.0439(16) Uani 1 1 d D . . . .
C22 C 0.7970(8) 0.2094(7) 0.0590(3) 0.055(2) Uani 1 1 d . . . . .
C23 C 0.7682(9) 0.2289(9) -0.0035(4) 0.073(3) Uani 1 1 d . . . . .
H23 H 0.693215 0.204275 -0.021965 0.088 Uiso 1 1 calc R U . . .
C24 C 0.8494(10) 0.2845(10) -0.0384(4) 0.084(4) Uani 1 1 d . . . . .
H24 H 0.828784 0.296953 -0.080630 0.100 Uiso 1 1 calc R U . . .
C25 C 0.9571(9) 0.3214(9) -0.0138(3) 0.075(3) Uani 1 1 d . . . . .
H25 H 1.009549 0.360055 -0.038773 0.090 Uiso 1 1 calc R U . . .
C26 C 0.9921(8) 0.3030(7) 0.0485(3) 0.056(2) Uani 1 1 d . . . . .
C27 C 0.7103(8) 0.1511(8) 0.0967(4) 0.067(2) Uani 1 1 d D . . . .
H27A H 0.715609 0.184940 0.137891 0.080 Uiso 0.36(3) 1 calc R U P A 1
H27B H 0.737041 0.156810 0.141201 0.080 Uiso 0.64(3) 1 calc R U P A 2
C28X C 0.752(4) 0.0448(18) 0.111(2) 0.092(4) Uani 0.36(3) 1 d D . P A 1
H28A H 0.682165 0.005950 0.125500 0.139 Uiso 0.36(3) 1 calc R U P A 1
H28B H 0.818929 0.045821 0.142269 0.139 Uiso 0.36(3) 1 calc R U P A 1
H28C H 0.782024 0.013913 0.072893 0.139 Uiso 0.36(3) 1 calc R U P A 1
C29X C 0.5739(18) 0.148(4) 0.081(3) 0.092(4) Uani 0.36(3) 1 d D . P A 1
H29A H 0.532813 0.105733 0.111553 0.139 Uiso 0.36(3) 1 calc R U P A 1
H29B H 0.560066 0.119429 0.039957 0.139 Uiso 0.36(3) 1 calc R U P A 1
H29C H 0.539866 0.215733 0.082449 0.139 Uiso 0.36(3) 1 calc R U P A 1
C28Y C 0.710(2) 0.0416(12) 0.0783(13) 0.092(4) Uani 0.64(3) 1 d D . P A 2
H28D H 0.648174 0.005468 0.101818 0.139 Uiso 0.64(3) 1 calc R U P A 2
H28E H 0.792087 0.012751 0.087208 0.139 Uiso 0.64(3) 1 calc R U P A 2
H28F H 0.689409 0.035689 0.034110 0.139 Uiso 0.64(3) 1 calc R U P A 2
C29Y C 0.5790(14) 0.1873(19) 0.0889(15) 0.092(4) Uani 0.64(3) 1 d D . P A 2
H29D H 0.524503 0.143752 0.112241 0.139 Uiso 0.64(3) 1 calc R U P A 2
H29E H 0.553604 0.185504 0.045078 0.139 Uiso 0.64(3) 1 calc R U P A 2
H29F H 0.573237 0.256126 0.104275 0.139 Uiso 0.64(3) 1 calc R U P A 2
C30 C 1.1132(7) 0.3466(7) 0.0754(4) 0.059(2) Uani 1 1 d D . . . .
H30 H 1.125281 0.319810 0.118236 0.071 Uiso 1 1 calc R U . . .
C31 C 1.2254(8) 0.3161(8) 0.0393(4) 0.070(3) Uani 1 1 d D . . . .
H31A H 1.300802 0.341829 0.060166 0.106 Uiso 1 1 calc R U . . .
H31B H 1.218072 0.344037 -0.002491 0.106 Uiso 1 1 calc R U . . .
H31C H 1.229670 0.242858 0.036933 0.106 Uiso 1 1 calc R U . . .
C32 C 1.1046(9) 0.4623(10) 0.0801(4) 0.078(2) Uani 1 1 d D . . . .
H32A H 1.037019 0.480529 0.106983 0.118 Uiso 1 1 calc R U . . .
H32B H 1.088338 0.490684 0.038900 0.118 Uiso 1 1 calc R U . . .
H32C H 1.182855 0.488987 0.097378 0.118 Uiso 1 1 calc R U . . .
C41 C 0.9515(10) 0.7154(7) 0.1590(4) 0.042(2) Uani 1 1 d . . . . .
H41A H 1.020035 0.764667 0.161061 0.051 Uiso 1 1 calc R U . . .
H41B H 0.959557 0.673668 0.121559 0.051 Uiso 1 1 calc R U . . .
C42 C 0.8283(8) 0.7672(7) 0.1585(3) 0.0542(19) Uani 1 1 d . . . . .
H42A H 0.765711 0.728127 0.134261 0.065 Uiso 1 1 calc R U . . .
H42B H 0.834502 0.834852 0.140050 0.065 Uiso 1 1 calc R U . . .
C43 C 0.7927(6) 0.7745(5) 0.2264(3) 0.0397(14) Uani 1 1 d . . . . .
H43A H 0.784356 0.845290 0.239188 0.048 Uiso 1 1 calc R U . . .
H43B H 0.713583 0.739257 0.233081 0.048 Uiso 1 1 calc R U . . .
C44 C 0.8994(6) 0.7237(6) 0.2619(3) 0.0295(15) Uani 1 1 d . . . . .
H44 H 0.963651 0.775510 0.272270 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8576(4) 0.6769(4) 0.3218(2) 0.0266(10) Uani 1 1 d . . . . .
C51 C 0.8386(5) 0.7118(5) 0.4316(3) 0.0364(13) Uani 1 1 d . . . . .
C52 C 0.8971(8) 0.6415(6) 0.4698(3) 0.0490(18) Uani 1 1 d . . . . .
C53 C 0.8479(10) 0.6258(7) 0.5279(3) 0.066(3) Uani 1 1 d . . . . .
H53 H 0.883523 0.576444 0.554641 0.079 Uiso 1 1 calc R U . . .
C54 C 0.7518(9) 0.6793(10) 0.5461(4) 0.079(4) Uani 1 1 d . . . . .
H54 H 0.721324 0.668241 0.586135 0.095 Uiso 1 1 calc R U . . .
C55 C 0.6957(8) 0.7497(12) 0.5088(4) 0.093(4) Uani 1 1 d . . . . .
H55 H 0.626163 0.785902 0.522596 0.111 Uiso 1 1 calc R U . . .
C56 C 0.7406(7) 0.7683(9) 0.4504(3) 0.069(3) Uani 1 1 d D . . . .
C57 C 1.0072(10) 0.5852(7) 0.4500(3) 0.068(3) Uani 1 1 d . . . . .
H57 H 0.996941 0.574726 0.404427 0.081 Uiso 1 1 calc R U . . .
C58 C 1.0211(12) 0.4813(10) 0.4797(5) 0.099(4) Uani 1 1 d . . . . .
H58A H 0.940411 0.447554 0.478851 0.149 Uiso 1 1 calc R U . . .
H58B H 1.051648 0.488508 0.522537 0.149 Uiso 1 1 calc R U . . .
H58C H 1.079938 0.441296 0.456646 0.149 Uiso 1 1 calc R U . . .
C59 C 1.1215(11) 0.6430(10) 0.4607(5) 0.089(4) Uani 1 1 d . . . . .
H59A H 1.189275 0.611010 0.439139 0.133 Uiso 1 1 calc R U . . .
H59B H 1.142194 0.645272 0.505069 0.133 Uiso 1 1 calc R U . . .
H59C H 1.109485 0.711389 0.445110 0.133 Uiso 1 1 calc R U . . .
C60X C 0.656(2) 0.811(2) 0.404(2) 0.084(3) Uani 0.242(12) 1 d D . P B 1
H60A H 0.687900 0.789994 0.363451 0.101 Uiso 0.242(12) 1 calc R U P B 1
C61X C 0.667(3) 0.9250(19) 0.4051(19) 0.084(3) Uani 0.242(12) 1 d D . P B 1
H61A H 0.589206 0.955087 0.390207 0.126 Uiso 0.242(12) 1 calc R U P B 1
H61B H 0.734082 0.945554 0.378255 0.126 Uiso 0.242(12) 1 calc R U P B 1
H61C H 0.686569 0.947524 0.447346 0.126 Uiso 0.242(12) 1 calc R U P B 1
C62X C 0.517(3) 0.780(3) 0.4023(18) 0.084(3) Uani 0.242(12) 1 d D . P B 1
H62A H 0.468573 0.828620 0.378005 0.126 Uiso 0.242(12) 1 calc R U P B 1
H62B H 0.487506 0.777677 0.444489 0.126 Uiso 0.242(12) 1 calc R U P B 1
H62C H 0.508728 0.713413 0.383430 0.126 Uiso 0.242(12) 1 calc R U P B 1
C60Y C 0.6857(11) 0.8595(13) 0.4079(7) 0.084(3) Uani 0.758(12) 1 d D . P B 2
H60B H 0.753118 0.883177 0.381008 0.101 Uiso 0.758(12) 1 calc R U P B 2
C61Y C 0.6338(10) 0.9503(11) 0.4406(5) 0.084(3) Uani 0.758(12) 1 d D . P B 2
H61D H 0.700104 0.983125 0.465040 0.126 Uiso 0.758(12) 1 calc R U P B 2
H61E H 0.568294 0.928882 0.467819 0.126 Uiso 0.758(12) 1 calc R U P B 2
H61F H 0.599427 0.997583 0.409868 0.126 Uiso 0.758(12) 1 calc R U P B 2
C62Y C 0.5837(11) 0.8104(13) 0.3658(6) 0.084(3) Uani 0.758(12) 1 d D . P B 2
H62D H 0.622149 0.764808 0.336603 0.126 Uiso 0.758(12) 1 calc R U P B 2
H62E H 0.537774 0.862612 0.342932 0.126 Uiso 0.758(12) 1 calc R U P B 2
H62F H 0.526671 0.772598 0.391215 0.126 Uiso 0.758(12) 1 calc R U P B 2
S1S S 0.44748(17) 0.30831(16) 0.24991(9) 0.0395(4) Uani 1 1 d . . . . .
S2S S 0.43915(19) 0.61290(18) 0.22661(12) 0.0495(5) Uani 1 1 d . . . . .
S3S S 0.08785(13) -0.04195(16) 0.31025(7) 0.0350(3) Uani 1 1 d . . . . .
F1S F 0.5205(5) 0.1214(4) 0.2448(3) 0.0637(15) Uani 1 1 d . . . . .
F2S F 0.3583(5) 0.1454(5) 0.2974(3) 0.0735(16) Uani 1 1 d . . . . .
F3S F 0.5394(4) 0.1857(4) 0.3344(2) 0.0672(14) Uani 1 1 d . . . . .
F4S F 0.3276(5) 0.7566(6) 0.1677(4) 0.111(3) Uani 1 1 d . . . . .
F5S F 0.5105(6) 0.7259(6) 0.1366(3) 0.0879(19) Uani 1 1 d . . . . .
F6S F 0.4895(6) 0.8059(5) 0.2195(3) 0.0762(18) Uani 1 1 d . . . . .
F7S F 0.2178(5) -0.2004(4) 0.3376(2) 0.0701(15) Uani 1 1 d . . . . .
F8S F 0.3219(4) -0.0798(4) 0.2990(3) 0.0695(14) Uani 1 1 d . . . . .
F9S F 0.2660(5) -0.0713(4) 0.3921(2) 0.0725(15) Uani 1 1 d . . . . .
O1S O 0.5736(5) 0.3362(5) 0.2364(3) 0.0374(13) Uani 1 1 d . . . . .
O2S O 0.3994(4) 0.3650(5) 0.3007(3) 0.0515(13) Uani 1 1 d . . . . .
O3S O 0.3657(4) 0.2931(4) 0.1983(3) 0.0516(13) Uani 1 1 d . . . . .
O4S O 0.5675(6) 0.5980(4) 0.2446(3) 0.0386(13) Uani 1 1 d . . . . .
O5S O 0.3601(5) 0.6295(6) 0.2757(3) 0.0709(18) Uani 1 1 d . . . . .
O6S O 0.3979(5) 0.5440(5) 0.1793(3) 0.076(2) Uani 1 1 d . . . . .
O7S O -0.0006(5) -0.0769(4) 0.3537(2) 0.0489(12) Uani 1 1 d . . . . .
O8S O 0.0677(5) -0.0828(4) 0.2485(2) 0.0433(11) Uani 1 1 d . . . . .
O9S O 0.1137(4) 0.0623(3) 0.3126(2) 0.0403(10) Uani 1 1 d . . . . .
C1S C 0.4682(7) 0.1830(7) 0.2831(4) 0.0545(19) Uani 1 1 d . . . . .
C2S C 0.4420(7) 0.7312(8) 0.1857(5) 0.063(2) Uani 1 1 d . . . . .
C3S C 0.2314(7) -0.1020(6) 0.3367(3) 0.0467(16) Uani 1 1 d . . . . .
O10S O 0.6214(4) 0.4430(4) 0.34527(19) 0.0388(11) Uani 1 1 d D . . . .
H10O H 0.552(4) 0.426(6) 0.331(4) 0.058 Uiso 1 1 d D U . . .
O12S O 0.6430(4) 0.4870(5) 0.14399(18) 0.0465(15) Uani 1 1 d D . . . .
H12O H 0.566(2) 0.493(7) 0.1480(10) 0.070 Uiso 1 1 d D U . . .
C10S C 0.6357(8) 0.4687(11) 0.4086(3) 0.068(2) Uani 1 1 d D . . . .
H10A H 0.560662 0.505134 0.420969 0.081 Uiso 0.471(17) 1 calc R U P C 1
H10B H 0.706716 0.515255 0.413682 0.081 Uiso 0.471(17) 1 calc R U P C 1
H10C H 0.717806 0.500386 0.415861 0.081 Uiso 0.529(17) 1 calc R U P C 2
H10D H 0.633874 0.406684 0.433619 0.081 Uiso 0.529(17) 1 calc R U P C 2
C11X C 0.656(3) 0.3848(19) 0.4501(12) 0.115(8) Uani 0.471(17) 1 d D . P C 1
H11C H 0.662927 0.409295 0.492696 0.173 Uiso 0.471(17) 1 calc R U P C 1
H11D H 0.732138 0.350013 0.439761 0.173 Uiso 0.471(17) 1 calc R U P C 1
H11E H 0.585652 0.338391 0.445935 0.173 Uiso 0.471(17) 1 calc R U P C 1
C12X C 0.689(14) 0.476(9) 0.084(3) 0.113(5) Uani 0.28(3) 1 d D . P D 1
H12C H 0.642947 0.420252 0.064215 0.136 Uiso 0.28(3) 1 calc R U P D 1
H12D H 0.776344 0.454039 0.089450 0.136 Uiso 0.28(3) 1 calc R U P D 1
C13X C 0.687(7) 0.562(6) 0.0391(19) 0.148(15) Uani 0.28(3) 1 d D . P D 1
H13C H 0.733359 0.543719 0.002708 0.221 Uiso 0.28(3) 1 calc R U P D 1
H13D H 0.725489 0.621337 0.058713 0.221 Uiso 0.28(3) 1 calc R U P D 1
H13E H 0.601255 0.577822 0.026510 0.221 Uiso 0.28(3) 1 calc R U P D 1
C11Y C 0.541(2) 0.5367(19) 0.4294(12) 0.115(8) Uani 0.529(17) 1 d D . P C 2
H11F H 0.576914 0.583467 0.459760 0.173 Uiso 0.529(17) 1 calc R U P C 2
H11G H 0.474648 0.498081 0.448311 0.173 Uiso 0.529(17) 1 calc R U P C 2
H11H H 0.505780 0.574339 0.394020 0.173 Uiso 0.529(17) 1 calc R U P C 2
C12Y C 0.688(5) 0.472(4) 0.0849(12) 0.113(5) Uani 0.72(3) 1 d D . P D 2
H12E H 0.713601 0.401485 0.080557 0.136 Uiso 0.72(3) 1 calc R U P D 2
H12F H 0.761842 0.514922 0.079790 0.136 Uiso 0.72(3) 1 calc R U P D 2
C13Y C 0.593(2) 0.497(2) 0.0355(7) 0.148(15) Uani 0.72(3) 1 d D . P D 2
H13F H 0.630392 0.492478 -0.004934 0.221 Uiso 0.72(3) 1 calc DR U P D 2
H13G H 0.562105 0.565169 0.041756 0.221 Uiso 0.72(3) 1 calc DR U P D 2
H13H H 0.523981 0.449423 0.037259 0.221 Uiso 0.72(3) 1 calc DR U P D 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
Sm O1 2.266(4) . ?
Sm O3 2.286(4) . ?
Sm O2 2.393(4) . ?
Sm O4 2.423(4) . ?
Sm O10S 2.462(4) . ?
Sm O12S 2.483(4) . ?
Sm O4S 2.490(6) . ?
Sm O1S 2.500(6) . ?
O1 N1 1.397(6) . ?
O2 C15 1.227(7) . ?
O3 N3 1.378(6) . ?
O4 C45 1.241(7) . ?
N1 C14 1.507(9) . ?
N1 C11 1.511(7) . ?
N1 C1 1.524(7) . ?
N2 C15 1.331(9) . ?
N2 C21 1.449(9) . ?
N3 C41 1.509(9) . ?
N3 C44 1.511(9) . ?
N3 C4 1.514(8) . ?
N4 C45 1.326(7) . ?
N4 C51 1.446(7) . ?
C1 C2 1.508(9) . ?
C2 C3 1.511(10) . ?
C3 C4 1.512(9) . ?
C11 C12 1.516(10) . ?
C12 C13 1.527(9) . ?
C13 C14 1.522(9) . ?
C14 C15 1.526(9) . ?
C21 C22 1.369(11) . ?
C21 C26 1.413(11) . ?
C22 C23 1.404(11) . ?
C22 C27 1.485(13) . ?
C23 C24 1.392(16) . ?
C24 C25 1.355(15) . ?
C25 C26 1.410(10) . ?
C26 C30 1.529(12) . ?
C27 C29X 1.500(17) . ?
C27 C29Y 1.502(14) . ?
C27 C28Y 1.515(15) . ?
C27 C28X 1.515(18) . ?
C30 C31 1.521(10) . ?
C30 C32 1.550(14) . ?
C41 C42 1.499(13) . ?
C42 C43 1.538(10) . ?
C43 C44 1.522(9) . ?
C44 C45 1.524(8) . ?
C51 C56 1.372(11) . ?
C51 C52 1.389(10) . ?
C52 C53 1.400(10) . ?
C52 C57 1.483(13) . ?
C53 C54 1.331(15) . ?
C54 C55 1.369(17) . ?
C55 C56 1.393(11) . ?
C56 C60X 1.45(4) . ?
C56 C60Y 1.626(19) . ?
C57 C59 1.468(16) . ?
C57 C58 1.534(15) . ?
C60X C61X 1.521(11) . ?
C60X C62X 1.552(14) . ?
C60Y C61Y 1.521(10) . ?
C60Y C62Y 1.552(14) . ?
S1S O3S 1.416(5) . ?
S1S O2S 1.448(5) . ?
S1S O1S 1.452(6) . ?
S1S C1S 1.831(9) . ?
S2S O5S 1.405(6) . ?
S2S O6S 1.437(6) . ?
S2S O4S 1.441(6) . ?
S2S C2S 1.811(10) . ?
S3S O9S 1.419(5) . ?
S3S O7S 1.442(5) . ?
S3S O8S 1.455(5) . ?
S3S C3S 1.820(7) . ?
F1S C1S 1.310(11) . ?
F2S C1S 1.336(8) . ?
F3S C1S 1.330(9) . ?
F4S C2S 1.327(8) . ?
F5S C2S 1.320(11) . ?
F6S C2S 1.330(12) . ?
F7S C3S 1.321(9) . ?
F8S C3S 1.329(9) . ?
F9S C3S 1.312(8) . ?
O10S C10S 1.419(8) . ?
O12S C12Y 1.40(2) . ?
O12S C12X 1.41(5) . ?
C10S C11X 1.45(2) . ?
C10S C11Y 1.45(2) . ?
C12X C13X 1.51(5) . ?
C12Y C13Y 1.49(5) . ?

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 Sm O3 94.39(14) . . ?
O1 Sm O2 72.30(14) . . ?
O3 Sm O2 80.50(14) . . ?
O1 Sm O4 79.15(14) . . ?
O3 Sm O4 72.29(14) . . ?
O2 Sm O4 138.56(14) . . ?
O1 Sm O10S 79.12(15) . . ?
O3 Sm O10S 143.88(15) . . ?
O2 Sm O10S 129.07(16) . . ?
O4 Sm O10S 71.60(13) . . ?
O1 Sm O12S 143.73(17) . . ?
O3 Sm O12S 78.26(17) . . ?
O2 Sm O12S 71.46(17) . . ?
O4 Sm O12S 129.76(19) . . ?
O10S Sm O12S 126.57(14) . . ?
O1 Sm O4S 148.23(17) . . ?
O3 Sm O4S 94.20(19) . . ?
O2 Sm O4S 139.37(16) . . ?
O4 Sm O4S 74.50(17) . . ?
O10S Sm O4S 75.98(18) . . ?
O12S Sm O4S 68.03(19) . . ?
O1 Sm O1S 99.86(19) . . ?
O3 Sm O1S 147.15(17) . . ?
O2 Sm O1S 75.98(18) . . ?
O4 Sm O1S 139.39(16) . . ?
O10S Sm O1S 68.43(16) . . ?
O12S Sm O1S 72.7(2) . . ?
O4S Sm O1S 89.07(13) . . ?
N1 O1 Sm 141.9(3) . . ?
C15 O2 Sm 136.4(4) . . ?
N3 O3 Sm 141.5(3) . . ?
C45 O4 Sm 135.4(4) . . ?
O1 N1 C14 112.4(5) . . ?
O1 N1 C11 107.9(4) . . ?
C14 N1 C11 101.4(5) . . ?
O1 N1 C1 110.7(5) . . ?
C14 N1 C1 113.4(5) . . ?
C11 N1 C1 110.5(5) . . ?
C15 N2 C21 121.5(6) . . ?
O3 N3 C41 107.9(5) . . ?
O3 N3 C44 113.0(4) . . ?
C41 N3 C44 100.5(6) . . ?
O3 N3 C4 111.1(5) . . ?
C41 N3 C4 109.4(5) . . ?
C44 N3 C4 114.1(5) . . ?
C45 N4 C51 123.5(5) . . ?
C2 C1 N1 114.0(5) . . ?
C1 C2 C3 111.8(6) . . ?
C2 C3 C4 112.6(5) . . ?
C3 C4 N3 112.9(5) . . ?
N1 C11 C12 104.1(5) . . ?
C11 C12 C13 105.6(5) . . ?
C14 C13 C12 105.3(6) . . ?
N1 C14 C13 104.0(5) . . ?
N1 C14 C15 115.1(6) . . ?
C13 C14 C15 111.8(6) . . ?
O2 C15 N2 123.6(6) . . ?
O2 C15 C14 122.7(5) . . ?
N2 C15 C14 113.5(6) . . ?
C22 C21 C26 125.0(7) . . ?
C22 C21 N2 119.1(7) . . ?
C26 C21 N2 115.9(7) . . ?
C21 C22 C23 116.7(9) . . ?
C21 C22 C27 122.9(7) . . ?
C23 C22 C27 120.4(9) . . ?
C24 C23 C22 120.0(9) . . ?
C25 C24 C23 121.9(8) . . ?
C24 C25 C26 120.8(10) . . ?
C25 C26 C21 115.6(9) . . ?
C25 C26 C30 119.8(8) . . ?
C21 C26 C30 124.6(6) . . ?
C22 C27 C29X 122(2) . . ?
C22 C27 C29Y 112.4(14) . . ?
C22 C27 C28Y 110.8(11) . . ?
C29Y C27 C28Y 106.6(13) . . ?
C22 C27 C28X 114.2(16) . . ?
C29X C27 C28X 107(2) . . ?
C31 C30 C26 112.9(7) . . ?
C31 C30 C32 110.6(7) . . ?
C26 C30 C32 110.6(7) . . ?
C42 C41 N3 104.4(6) . . ?
C41 C42 C43 105.9(6) . . ?
C44 C43 C42 104.2(6) . . ?
N3 C44 C43 104.6(5) . . ?
N3 C44 C45 115.2(6) . . ?
C43 C44 C45 111.8(5) . . ?
O4 C45 N4 123.2(5) . . ?
O4 C45 C44 123.4(5) . . ?
N4 C45 C44 113.4(5) . . ?
C56 C51 C52 122.2(6) . . ?
C56 C51 N4 118.1(6) . . ?
C52 C51 N4 119.5(6) . . ?
C51 C52 C53 117.3(8) . . ?
C51 C52 C57 121.5(6) . . ?
C53 C52 C57 121.2(8) . . ?
C54 C53 C52 120.8(9) . . ?
C53 C54 C55 121.8(8) . . ?
C54 C55 C56 119.9(10) . . ?
C51 C56 C55 118.0(9) . . ?
C51 C56 C60X 119.1(17) . . ?
C55 C56 C60X 117.7(18) . . ?
C51 C56 C60Y 120.8(7) . . ?
C55 C56 C60Y 121.0(10) . . ?
C59 C57 C52 111.5(8) . . ?
C59 C57 C58 109.8(9) . . ?
C52 C57 C58 113.8(9) . . ?
C56 C60X C61X 110(2) . . ?
C56 C60X C62X 120(3) . . ?
C61X C60X C62X 110.5(9) . . ?
C61Y C60Y C62Y 110.2(8) . . ?
C61Y C60Y C56 117.8(11) . . ?
C62Y C60Y C56 104.8(12) . . ?
O3S S1S O2S 116.4(3) . . ?
O3S S1S O1S 116.2(3) . . ?
O2S S1S O1S 112.6(3) . . ?
O3S S1S C1S 104.1(4) . . ?
O2S S1S C1S 102.7(4) . . ?
O1S S1S C1S 102.1(4) . . ?
O5S S2S O6S 117.4(4) . . ?
O5S S2S O4S 114.9(4) . . ?
O6S S2S O4S 112.2(4) . . ?
O5S S2S C2S 104.8(4) . . ?
O6S S2S C2S 102.6(5) . . ?
O4S S2S C2S 102.7(4) . . ?
O9S S3S O7S 115.3(3) . . ?
O9S S3S O8S 115.0(3) . . ?
O7S S3S O8S 113.5(3) . . ?
O9S S3S C3S 104.8(3) . . ?
O7S S3S C3S 103.2(4) . . ?
O8S S3S C3S 102.9(3) . . ?
S1S O1S Sm 144.4(4) . . ?
S2S O4S Sm 142.8(4) . . ?
F1S C1S F3S 107.3(8) . . ?
F1S C1S F2S 108.6(7) . . ?
F3S C1S F2S 108.0(7) . . ?
F1S C1S S1S 111.9(6) . . ?
F3S C1S S1S 111.3(6) . . ?
F2S C1S S1S 109.7(6) . . ?
F5S C2S F4S 108.5(8) . . ?
F5S C2S F6S 105.5(9) . . ?
F4S C2S F6S 108.0(8) . . ?
F5S C2S S2S 111.6(7) . . ?
F4S C2S S2S 109.6(7) . . ?
F6S C2S S2S 113.3(6) . . ?
F9S C3S F7S 108.9(7) . . ?
F9S C3S F8S 107.5(7) . . ?
F7S C3S F8S 108.3(6) . . ?
F9S C3S S3S 111.4(5) . . ?
F7S C3S S3S 110.4(6) . . ?
F8S C3S S3S 110.2(5) . . ?
C10S O10S Sm 137.4(4) . . ?
C12Y O12S Sm 134(2) . . ?
C12X O12S Sm 134(6) . . ?
O10S C10S C11X 115.0(14) . . ?
O10S C10S C11Y 113.3(13) . . ?
O12S C12X C13X 121(7) . . ?
O12S C12Y C13Y 112(3) . . ?

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
Sm O1 N1 C14 -27.6(7) . . . . ?
Sm O1 N1 C11 -138.6(5) . . . . ?
Sm O1 N1 C1 100.3(6) . . . . ?
Sm O3 N3 C41 -141.4(6) . . . . ?
Sm O3 N3 C44 -31.1(8) . . . . ?
Sm O3 N3 C4 98.6(6) . . . . ?
O1 N1 C1 C2 -47.1(7) . . . . ?
C14 N1 C1 C2 80.3(7) . . . . ?
C11 N1 C1 C2 -166.6(6) . . . . ?
N1 C1 C2 C3 93.7(7) . . . . ?
C1 C2 C3 C4 -173.4(5) . . . . ?
C2 C3 C4 N3 98.4(7) . . . . ?
O3 N3 C4 C3 -48.2(7) . . . . ?
C41 N3 C4 C3 -167.3(6) . . . . ?
C44 N3 C4 C3 81.0(7) . . . . ?
O1 N1 C11 C12 76.1(6) . . . . ?
C14 N1 C11 C12 -42.2(6) . . . . ?
C1 N1 C11 C12 -162.7(5) . . . . ?
N1 C11 C12 C13 25.7(7) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
O1 N1 C14 C13 -72.5(6) . . . . ?
C11 N1 C14 C13 42.5(6) . . . . ?
C1 N1 C14 C13 161.0(5) . . . . ?
O1 N1 C14 C15 50.2(7) . . . . ?
C11 N1 C14 C15 165.2(5) . . . . ?
C1 N1 C14 C15 -76.3(7) . . . . ?
C12 C13 C14 N1 -26.8(7) . . . . ?
C12 C13 C14 C15 -151.6(6) . . . . ?
Sm O2 C15 N2 -175.0(5) . . . . ?
Sm O2 C15 C14 10.4(10) . . . . ?
C21 N2 C15 O2 -4.5(12) . . . . ?
C21 N2 C15 C14 170.6(7) . . . . ?
N1 C14 C15 O2 -45.8(9) . . . . ?
C13 C14 C15 O2 72.5(8) . . . . ?
N1 C14 C15 N2 139.1(7) . . . . ?
C13 C14 C15 N2 -102.5(7) . . . . ?
C15 N2 C21 C22 -79.5(10) . . . . ?
C15 N2 C21 C26 101.0(9) . . . . ?
C26 C21 C22 C23 1.7(12) . . . . ?
N2 C21 C22 C23 -177.8(7) . . . . ?
C26 C21 C22 C27 -178.8(8) . . . . ?
N2 C21 C22 C27 1.8(11) . . . . ?
C21 C22 C23 C24 -1.1(13) . . . . ?
C27 C22 C23 C24 179.3(9) . . . . ?
C22 C23 C24 C25 -0.2(16) . . . . ?
C23 C24 C25 C26 1.2(17) . . . . ?
C24 C25 C26 C21 -0.7(14) . . . . ?
C24 C25 C26 C30 -179.2(9) . . . . ?
C22 C21 C26 C25 -0.8(12) . . . . ?
N2 C21 C26 C25 178.7(7) . . . . ?
C22 C21 C26 C30 177.6(7) . . . . ?
N2 C21 C26 C30 -2.9(11) . . . . ?
C21 C22 C27 C29X 155(2) . . . . ?
C23 C22 C27 C29X -26(2) . . . . ?
C21 C22 C27 C29Y 133.0(14) . . . . ?
C23 C22 C27 C29Y -47.5(16) . . . . ?
C21 C22 C27 C28Y -107.8(14) . . . . ?
C23 C22 C27 C28Y 71.8(16) . . . . ?
C21 C22 C27 C28X -74(2) . . . . ?
C23 C22 C27 C28X 106(2) . . . . ?
C25 C26 C30 C31 -56.1(11) . . . . ?
C21 C26 C30 C31 125.6(8) . . . . ?
C25 C26 C30 C32 68.4(10) . . . . ?
C21 C26 C30 C32 -110.0(8) . . . . ?
O3 N3 C41 C42 75.2(7) . . . . ?
C44 N3 C41 C42 -43.4(8) . . . . ?
C4 N3 C41 C42 -163.8(6) . . . . ?
N3 C41 C42 C43 27.6(9) . . . . ?
C41 C42 C43 C44 -0.9(9) . . . . ?
O3 N3 C44 C43 -72.0(6) . . . . ?
C41 N3 C44 C43 42.9(7) . . . . ?
C4 N3 C44 C43 159.8(5) . . . . ?
O3 N3 C44 C45 51.2(7) . . . . ?
C41 N3 C44 C45 166.0(6) . . . . ?
C4 N3 C44 C45 -77.0(6) . . . . ?
C42 C43 C44 N3 -26.2(7) . . . . ?
C42 C43 C44 C45 -151.5(6) . . . . ?
Sm O4 C45 N4 -175.5(4) . . . . ?
Sm O4 C45 C44 7.8(8) . . . . ?
C51 N4 C45 O4 -7.9(9) . . . . ?
C51 N4 C45 C44 169.1(6) . . . . ?
N3 C44 C45 O4 -43.6(8) . . . . ?
C43 C44 C45 O4 75.5(8) . . . . ?
N3 C44 C45 N4 139.4(6) . . . . ?
C43 C44 C45 N4 -101.4(6) . . . . ?
C45 N4 C51 C56 -99.4(9) . . . . ?
C45 N4 C51 C52 84.3(8) . . . . ?
C56 C51 C52 C53 3.4(11) . . . . ?
N4 C51 C52 C53 179.5(6) . . . . ?
C56 C51 C52 C57 -176.6(8) . . . . ?
N4 C51 C52 C57 -0.5(10) . . . . ?
C51 C52 C53 C54 -2.4(11) . . . . ?
C57 C52 C53 C54 177.6(9) . . . . ?
C52 C53 C54 C55 1.4(15) . . . . ?
C53 C54 C55 C56 -1.3(17) . . . . ?
C52 C51 C56 C55 -3.3(13) . . . . ?
N4 C51 C56 C55 -179.4(8) . . . . ?
C52 C51 C56 C60X -157.3(14) . . . . ?
N4 C51 C56 C60X 26.5(17) . . . . ?
C52 C51 C56 C60Y 172.2(8) . . . . ?
N4 C51 C56 C60Y -3.9(12) . . . . ?
C54 C55 C56 C51 2.1(16) . . . . ?
C54 C55 C56 C60X 156.5(16) . . . . ?
C54 C55 C56 C60Y -173.4(11) . . . . ?
C51 C52 C57 C59 83.5(9) . . . . ?
C53 C52 C57 C59 -96.5(9) . . . . ?
C51 C52 C57 C58 -151.5(7) . . . . ?
C53 C52 C57 C58 28.5(11) . . . . ?
C51 C56 C60X C61X -113(3) . . . . ?
C55 C56 C60X C61X 93(3) . . . . ?
C51 C56 C60X C62X 118(3) . . . . ?
C55 C56 C60X C62X -36(3) . . . . ?
C51 C56 C60Y C61Y -147.0(11) . . . . ?
C55 C56 C60Y C61Y 28.3(16) . . . . ?
C51 C56 C60Y C62Y 90.2(11) . . . . ?
C55 C56 C60Y C62Y -94.5(12) . . . . ?
O3S S1S O1S Sm 118.5(6) . . . . ?
O2S S1S O1S Sm -19.4(8) . . . . ?
C1S S1S O1S Sm -128.9(6) . . . . ?
O5S S2S O4S Sm 111.0(6) . . . . ?
O6S S2S O4S Sm -26.5(8) . . . . ?
C2S S2S O4S Sm -135.9(6) . . . . ?
O3S S1S C1S F1S 62.9(6) . . . . ?
O2S S1S C1S F1S -175.3(5) . . . . ?
O1S S1S C1S F1S -58.5(6) . . . . ?
O3S S1S C1S F3S -177.1(5) . . . . ?
O2S S1S C1S F3S -55.3(6) . . . . ?
O1S S1S C1S F3S 61.6(6) . . . . ?
O3S S1S C1S F2S -57.7(7) . . . . ?
O2S S1S C1S F2S 64.2(6) . . . . ?
O1S S1S C1S F2S -179.0(6) . . . . ?
O5S S2S C2S F5S -178.0(6) . . . . ?
O6S S2S C2S F5S -54.9(7) . . . . ?
O4S S2S C2S F5S 61.6(7) . . . . ?
O5S S2S C2S F4S -57.7(8) . . . . ?
O6S S2S C2S F4S 65.4(8) . . . . ?
O4S S2S C2S F4S -178.1(7) . . . . ?
O5S S2S C2S F6S 63.0(7) . . . . ?
O6S S2S C2S F6S -173.9(6) . . . . ?
O4S S2S C2S F6S -57.4(7) . . . . ?
O9S S3S C3S F9S 57.7(7) . . . . ?
O7S S3S C3S F9S -63.4(7) . . . . ?
O8S S3S C3S F9S 178.3(6) . . . . ?
O9S S3S C3S F7S 178.8(5) . . . . ?
O7S S3S C3S F7S 57.7(6) . . . . ?
O8S S3S C3S F7S -60.6(6) . . . . ?
O9S S3S C3S F8S -61.5(6) . . . . ?
O7S S3S C3S F8S 177.4(5) . . . . ?
O8S S3S C3S F8S 59.1(6) . . . . ?
Sm O10S C10S C11X -114.3(15) . . . . ?
Sm O10S C10S C11Y 114.3(12) . . . . ?
Sm O12S C12X C13X -120(10) . . . . ?
Sm O12S C12Y C13Y -178.3(19) . . . . ?

_refine_diff_density_max         1.702
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.102




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Hexane'
####################################################################### 
# 
# 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_ktf010
_database_code_depnum_ccdc_archive 'CCDC 2046337'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 O6'
_chemical_formula_sum            'C28 H26 O6'
_chemical_formula_weight         458.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   34.7546(9)
_cell_length_b                   34.7546(9)
_cell_length_c                   9.9252(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10382.3(7)
_cell_formula_units_Z            18
_cell_measurement_temperature    148(2)
_cell_measurement_reflns_used    9114
_cell_measurement_theta_min      4.41
_cell_measurement_theta_max      68.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             4356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    0.756
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      148(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61338
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.543
_diffrn_reflns_theta_max         68.276
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4173
_reflns_number_gt                3758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+15.6412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4173
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.42237(3) 0.32041(3) 0.27340(9) 0.0211(2) Uani 1 1 d . . . . .
O2 O 0.49633(3) 0.35096(3) 0.28848(9) 0.0234(2) Uani 1 1 d . . . . .
O3 O 0.41097(3) 0.26688(3) 0.48140(8) 0.01447(18) Uani 1 1 d . . . . .
O4 O 0.49060(3) 0.25082(3) 0.22722(9) 0.0226(2) Uani 1 1 d . . . . .
O5 O 0.56888(3) 0.25522(3) 0.29986(9) 0.0212(2) Uani 1 1 d . . . . .
O6 O 0.55413(3) 0.26718(3) 0.51190(9) 0.01826(19) Uani 1 1 d . . . . .
C1 C 0.38492(5) 0.33573(5) 0.09837(14) 0.0279(3) Uani 1 1 d . . . . .
H1A H 0.387326 0.347066 0.006521 0.042 Uiso 1 1 calc R U . . .
H1B H 0.378567 0.353681 0.160827 0.042 Uiso 1 1 calc R U . . .
H1C H 0.360831 0.304747 0.102330 0.042 Uiso 1 1 calc R U . . .
C2 C 0.42798(5) 0.33831(5) 0.13739(14) 0.0277(3) Uani 1 1 d . . . . .
H2A H 0.435066 0.320741 0.073991 0.033 Uiso 1 1 calc R U . . .
H2B H 0.452533 0.369532 0.135159 0.033 Uiso 1 1 calc R U . . .
C3 C 0.45973(4) 0.32927(4) 0.33597(12) 0.0150(2) Uani 1 1 d . . . . .
C4 C 0.45046(4) 0.30931(4) 0.48053(12) 0.0140(2) Uani 1 1 d . . . . .
C5 C 0.48822(4) 0.29943(4) 0.51983(12) 0.0136(2) Uani 1 1 d . . . . .
H5 H 0.516117 0.320695 0.471465 0.016 Uiso 1 1 calc R U . . .
C6 C 0.46975(4) 0.25172(4) 0.45856(12) 0.0135(2) Uani 1 1 d . . . . .
H6 H 0.467747 0.230615 0.530393 0.016 Uiso 1 1 calc R U . . .
C7 C 0.49942(4) 0.25255(4) 0.34523(12) 0.0147(2) Uani 1 1 d . . . . .
C8 C 0.54505(4) 0.25811(4) 0.38204(12) 0.0153(2) Uani 1 1 d . . . . .
C9 C 0.59929(4) 0.28016(5) 0.54954(14) 0.0256(3) Uani 1 1 d . . . . .
H9A H 0.604927 0.291617 0.641967 0.038 Uiso 1 1 calc R U . . .
H9B H 0.620053 0.303341 0.488078 0.038 Uiso 1 1 calc R U . . .
H9C H 0.603445 0.254318 0.544033 0.038 Uiso 1 1 calc R U . . .
C11 C 0.44476(4) 0.34165(4) 0.56946(12) 0.0150(2) Uani 1 1 d . . . . .
C12 C 0.48158(4) 0.38246(4) 0.60180(14) 0.0217(3) Uani 1 1 d . . . . .
H12 H 0.510237 0.389404 0.571093 0.026 Uiso 1 1 calc R U . . .
C13 C 0.47664(5) 0.41306(4) 0.67868(14) 0.0257(3) Uani 1 1 d . . . . .
H13 H 0.502025 0.440522 0.702373 0.031 Uiso 1 1 calc R U . . .
C14 C 0.43486(5) 0.40378(4) 0.72110(14) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.431436 0.425013 0.772099 0.029 Uiso 1 1 calc R U . . .
C15 C 0.39822(4) 0.36335(5) 0.68851(14) 0.0243(3) Uani 1 1 d . . . . .
H15 H 0.369534 0.356817 0.717592 0.029 Uiso 1 1 calc R U . . .
C16 C 0.40296(4) 0.33213(4) 0.61352(13) 0.0198(3) Uani 1 1 d . . . . .
H16 H 0.377614 0.304320 0.592448 0.024 Uiso 1 1 calc R U . . .
C21 C 0.49730(4) 0.30260(4) 0.66937(12) 0.0155(2) Uani 1 1 d . . . . .
C22 C 0.53724(4) 0.33736(4) 0.71788(13) 0.0221(3) Uani 1 1 d . . . . .
H22 H 0.559218 0.356924 0.656098 0.026 Uiso 1 1 calc R U . . .
C23 C 0.54533(5) 0.34376(5) 0.85527(14) 0.0293(3) Uani 1 1 d . . . . .
H23 H 0.572393 0.368047 0.886988 0.035 Uiso 1 1 calc R U . . .
C24 C 0.51394(5) 0.31473(5) 0.94640(13) 0.0276(3) Uani 1 1 d . . . . .
H24 H 0.519408 0.319067 1.040500 0.033 Uiso 1 1 calc R U . . .
C25 C 0.47465(5) 0.27946(5) 0.89937(13) 0.0247(3) Uani 1 1 d . . . . .
H25 H 0.453389 0.259090 0.961355 0.030 Uiso 1 1 calc R U . . .
C26 C 0.46610(4) 0.27365(4) 0.76205(13) 0.0202(3) Uani 1 1 d . . . . .
H26 H 0.438711 0.249687 0.730899 0.024 Uiso 1 1 calc R U . . .
C31 C 0.42273(4) 0.23845(4) 0.40746(12) 0.0147(2) Uani 1 1 d . . . . .
H31 H 0.424969 0.246453 0.309862 0.018 Uiso 1 1 calc R U . . .
C32 C 0.38707(4) 0.19053(4) 0.42270(12) 0.0162(2) Uani 1 1 d . . . . .
C33 C 0.36726(5) 0.16569(5) 0.30834(15) 0.0290(3) Uani 1 1 d . . . . .
H33 H 0.376591 0.179101 0.222174 0.035 Uiso 1 1 calc R U . . .
C34 C 0.33393(6) 0.12143(5) 0.31729(16) 0.0363(4) Uani 1 1 d . . . . .
H34 H 0.321155 0.104719 0.237592 0.044 Uiso 1 1 calc R U . . .
C35 C 0.31944(4) 0.10183(4) 0.44143(16) 0.0278(3) Uani 1 1 d . . . . .
H35 H 0.296104 0.071845 0.447959 0.033 Uiso 1 1 calc R U . . .
C36 C 0.33905(5) 0.12604(5) 0.55603(15) 0.0320(3) Uani 1 1 d . . . . .
H36 H 0.329394 0.112590 0.642009 0.038 Uiso 1 1 calc R U . . .
C37 C 0.37288(5) 0.17003(5) 0.54694(14) 0.0289(3) Uani 1 1 d . . . . .
H37 H 0.386449 0.186232 0.626812 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.3292(15) . ?
O1 C2 1.4582(15) . ?
O2 C3 1.2039(15) . ?
O3 C4 1.4264(13) . ?
O3 C31 1.4442(13) . ?
O4 C7 1.2045(15) . ?
O5 C8 1.2019(15) . ?
O6 C8 1.3270(15) . ?
O6 C9 1.4485(15) . ?
C1 C2 1.5041(19) . ?
C3 C4 1.5556(16) . ?
C4 C11 1.5179(16) . ?
C4 C5 1.5633(15) . ?
C5 C21 1.5099(16) . ?
C5 C6 1.5707(15) . ?
C6 C7 1.5166(16) . ?
C6 C31 1.5449(15) . ?
C7 C8 1.5424(16) . ?
C11 C16 1.3896(17) . ?
C11 C12 1.3919(17) . ?
C12 C13 1.3876(18) . ?
C13 C14 1.386(2) . ?
C14 C15 1.383(2) . ?
C15 C16 1.3918(18) . ?
C21 C22 1.3932(17) . ?
C21 C26 1.3940(18) . ?
C22 C23 1.3877(19) . ?
C23 C24 1.388(2) . ?
C24 C25 1.383(2) . ?
C25 C26 1.3880(18) . ?
C31 C32 1.5062(16) . ?
C32 C33 1.3832(18) . ?
C32 C37 1.3856(19) . ?
C33 C34 1.391(2) . ?
C34 C35 1.376(2) . ?
C35 C36 1.376(2) . ?
C36 C37 1.389(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
C3 O1 C2 115.28(10) . . ?
C4 O3 C31 104.42(8) . . ?
C8 O6 C9 114.61(10) . . ?
O1 C2 C1 107.23(11) . . ?
O2 C3 O1 124.47(11) . . ?
O2 C3 C4 123.98(10) . . ?
O1 C3 C4 111.53(10) . . ?
O3 C4 C11 110.35(9) . . ?
O3 C4 C3 110.14(9) . . ?
C11 C4 C3 106.31(9) . . ?
O3 C4 C5 104.53(9) . . ?
C11 C4 C5 116.89(9) . . ?
C3 C4 C5 108.57(9) . . ?
C21 C5 C4 113.38(9) . . ?
C21 C5 C6 114.70(9) . . ?
C4 C5 C6 100.98(9) . . ?
C7 C6 C31 111.71(9) . . ?
C7 C6 C5 110.60(9) . . ?
C31 C6 C5 104.79(9) . . ?
O4 C7 C6 124.50(11) . . ?
O4 C7 C8 117.18(10) . . ?
C6 C7 C8 118.26(10) . . ?
O5 C8 O6 125.95(11) . . ?
O5 C8 C7 122.48(11) . . ?
O6 C8 C7 111.56(10) . . ?
C16 C11 C12 119.29(11) . . ?
C16 C11 C4 120.97(11) . . ?
C12 C11 C4 119.66(10) . . ?
C13 C12 C11 120.31(12) . . ?
C14 C13 C12 120.37(12) . . ?
C15 C14 C13 119.39(12) . . ?
C14 C15 C16 120.64(12) . . ?
C11 C16 C15 119.99(12) . . ?
C22 C21 C26 118.42(11) . . ?
C22 C21 C5 118.96(11) . . ?
C26 C21 C5 122.50(11) . . ?
C23 C22 C21 120.85(12) . . ?
C24 C23 C22 120.09(13) . . ?
C25 C24 C23 119.57(12) . . ?
C24 C25 C26 120.34(13) . . ?
C25 C26 C21 120.68(12) . . ?
O3 C31 C32 110.34(9) . . ?
O3 C31 C6 104.36(9) . . ?
C32 C31 C6 117.37(10) . . ?
C33 C32 C37 118.11(12) . . ?
C33 C32 C31 119.03(11) . . ?
C37 C32 C31 122.86(11) . . ?
C32 C33 C34 121.14(13) . . ?
C35 C34 C33 120.09(14) . . ?
C34 C35 C36 119.38(13) . . ?
C35 C36 C37 120.48(14) . . ?
C32 C37 C36 120.76(13) . . ?

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
C3 O1 C2 C1 -165.21(11) . . . . ?
C2 O1 C3 O2 1.14(18) . . . . ?
C2 O1 C3 C4 179.36(10) . . . . ?
C31 O3 C4 C11 -173.26(9) . . . . ?
C31 O3 C4 C3 69.67(10) . . . . ?
C31 O3 C4 C5 -46.79(10) . . . . ?
O2 C3 C4 O3 -143.59(11) . . . . ?
O1 C3 C4 O3 38.17(13) . . . . ?
O2 C3 C4 C11 96.85(13) . . . . ?
O1 C3 C4 C11 -81.38(11) . . . . ?
O2 C3 C4 C5 -29.69(15) . . . . ?
O1 C3 C4 C5 152.07(9) . . . . ?
O3 C4 C5 C21 -91.80(11) . . . . ?
C11 C4 C5 C21 30.49(14) . . . . ?
C3 C4 C5 C21 150.67(10) . . . . ?
O3 C4 C5 C6 31.41(10) . . . . ?
C11 C4 C5 C6 153.70(10) . . . . ?
C3 C4 C5 C6 -86.13(10) . . . . ?
C21 C5 C6 C7 -123.18(11) . . . . ?
C4 C5 C6 C7 114.53(10) . . . . ?
C21 C5 C6 C31 116.29(10) . . . . ?
C4 C5 C6 C31 -6.01(11) . . . . ?
C31 C6 C7 O4 12.11(16) . . . . ?
C5 C6 C7 O4 -104.20(13) . . . . ?
C31 C6 C7 C8 -170.81(9) . . . . ?
C5 C6 C7 C8 72.88(12) . . . . ?
C9 O6 C8 O5 8.45(17) . . . . ?
C9 O6 C8 C7 -170.14(10) . . . . ?
O4 C7 C8 O5 -9.40(17) . . . . ?
C6 C7 C8 O5 173.31(11) . . . . ?
O4 C7 C8 O6 169.25(10) . . . . ?
C6 C7 C8 O6 -8.04(14) . . . . ?
O3 C4 C11 C16 -14.58(15) . . . . ?
C3 C4 C11 C16 104.84(12) . . . . ?
C5 C4 C11 C16 -133.79(12) . . . . ?
O3 C4 C11 C12 168.79(11) . . . . ?
C3 C4 C11 C12 -71.79(13) . . . . ?
C5 C4 C11 C12 49.57(15) . . . . ?
C16 C11 C12 C13 0.82(19) . . . . ?
C4 C11 C12 C13 177.51(12) . . . . ?
C11 C12 C13 C14 -1.7(2) . . . . ?
C12 C13 C14 C15 1.3(2) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C12 C11 C16 C15 0.34(19) . . . . ?
C4 C11 C16 C15 -176.31(11) . . . . ?
C14 C15 C16 C11 -0.7(2) . . . . ?
C4 C5 C21 C22 -110.83(12) . . . . ?
C6 C5 C21 C22 133.88(11) . . . . ?
C4 C5 C21 C26 65.15(14) . . . . ?
C6 C5 C21 C26 -50.14(15) . . . . ?
C26 C21 C22 C23 -1.73(19) . . . . ?
C5 C21 C22 C23 174.42(12) . . . . ?
C21 C22 C23 C24 1.6(2) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C26 -1.5(2) . . . . ?
C24 C25 C26 C21 1.4(2) . . . . ?
C22 C21 C26 C25 0.21(18) . . . . ?
C5 C21 C26 C25 -175.79(12) . . . . ?
C4 O3 C31 C32 169.08(9) . . . . ?
C4 O3 C31 C6 42.14(10) . . . . ?
C7 C6 C31 O3 -140.51(9) . . . . ?
C5 C6 C31 O3 -20.71(11) . . . . ?
C7 C6 C31 C32 97.05(12) . . . . ?
C5 C6 C31 C32 -143.16(10) . . . . ?
O3 C31 C32 C33 123.51(12) . . . . ?
C6 C31 C32 C33 -117.18(13) . . . . ?
O3 C31 C32 C37 -56.16(15) . . . . ?
C6 C31 C32 C37 63.16(16) . . . . ?
C37 C32 C33 C34 0.2(2) . . . . ?
C31 C32 C33 C34 -179.45(13) . . . . ?
C32 C33 C34 C35 1.3(2) . . . . ?
C33 C34 C35 C36 -1.8(2) . . . . ?
C34 C35 C36 C37 0.6(2) . . . . ?
C33 C32 C37 C36 -1.4(2) . . . . ?
C31 C32 C37 C36 178.31(13) . . . . ?
C35 C36 C37 C32 0.9(2) . . . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.044



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_ktf013
_database_code_depnum_ccdc_archive 'CCDC 2055726'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C39 H60 N4 O4 Sm), 6(C F3 O3 S), 4(C3 H8 O)'
_chemical_formula_sum            'C96 H152 F18 N8 O30 S6 Sm2'
_chemical_formula_weight         2733.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.2756(3)
_cell_length_b                   18.6968(5)
_cell_length_c                   36.0442(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.416(2)
_cell_angle_gamma                90
_cell_volume                     7596.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    9712
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      68.22

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             2812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    7.214
_shelx_estimated_absorpt_T_min   0.190
_shelx_estimated_absorpt_T_max   0.589
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2033
_exptl_absorpt_correction_T_max  0.5414
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      151(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            170469
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.407
_diffrn_reflns_theta_max         66.250
_diffrn_reflns_theta_full        66.250
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             25054
_reflns_number_gt                23587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.879
_reflns_Friedel_fraction_full    0.879

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²+5.8854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.121(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         25054
_refine_ls_number_parameters     1472
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1A Sm 0.40749(3) 0.54308(2) 0.93872(2) 0.03479(12) Uani 1 1 d . . . . .
O1A O 0.2758(6) 0.4744(4) 0.90482(18) 0.0488(15) Uani 1 1 d . . . . .
O2A O 0.4315(6) 0.5686(4) 0.87392(18) 0.0455(14) Uani 1 1 d . . . . .
O3A O 0.5511(6) 0.4564(3) 0.93579(19) 0.0458(15) Uani 1 1 d . . . . .
O4A O 0.3642(5) 0.4541(3) 0.98501(17) 0.0391(13) Uani 1 1 d . . . . .
N1A N 0.2397(7) 0.4634(5) 0.8683(2) 0.0475(18) Uani 1 1 d . . . . .
N2A N 0.4134(7) 0.5692(5) 0.8115(2) 0.0486(19) Uani 1 1 d D . . . .
H2AN H 0.376(9) 0.563(7) 0.7898(17) 0.058 Uiso 1 1 d D U . . .
N3A N 0.5623(7) 0.3870(4) 0.9495(2) 0.0451(17) Uani 1 1 d . . . . .
N4A N 0.3861(7) 0.3772(4) 1.0324(2) 0.0429(17) Uani 1 1 d D . . . .
H4AN H 0.444(7) 0.355(6) 1.045(3) 0.051 Uiso 1 1 d D U . . .
C1A C 0.3043(9) 0.4046(7) 0.8509(3) 0.057(3) Uani 1 1 d . . . . .
H1AA H 0.389819 0.416572 0.851371 0.069 Uiso 1 1 calc R U . . .
H1AB H 0.278004 0.401398 0.824495 0.069 Uiso 1 1 calc R U . . .
C2A C 0.2893(11) 0.3327(7) 0.8683(3) 0.061(3) Uani 1 1 d . . . . .
H2AA H 0.226434 0.305983 0.854566 0.074 Uiso 1 1 calc R U . . .
H2AB H 0.263719 0.338867 0.894177 0.074 Uiso 1 1 calc DR U . . .
C3A C 0.4080(13) 0.2880(8) 0.8683(3) 0.074(3) Uani 1 1 d . . . . .
H3AA H 0.392647 0.240133 0.878919 0.088 Uiso 1 1 calc R U . . .
H3AB H 0.432125 0.281086 0.842301 0.088 Uiso 1 1 calc R U . . .
C4A C 0.5067(13) 0.3217(8) 0.8894(3) 0.071(3) Uani 1 1 d . . . . .
H4AA H 0.527573 0.367194 0.877178 0.085 Uiso 1 1 calc R U . . .
H4AB H 0.576832 0.289906 0.888606 0.085 Uiso 1 1 calc R U . . .
C5A C 0.4788(10) 0.3370(5) 0.9303(3) 0.049(2) Uani 1 1 d . . . . .
H5AA H 0.397805 0.357176 0.931337 0.059 Uiso 1 1 calc DR U . . .
H5AB H 0.479059 0.291157 0.943998 0.059 Uiso 1 1 calc R U . . .
C11A C 0.1060(9) 0.4507(7) 0.8673(3) 0.060(3) Uani 1 1 d . . . . .
H11A H 0.082757 0.418234 0.887607 0.073 Uiso 1 1 calc R U . . .
H11B H 0.079399 0.429880 0.843281 0.073 Uiso 1 1 calc R U . . .
C12A C 0.0540(9) 0.5253(8) 0.8726(3) 0.070(4) Uani 1 1 d . . . . .
H12A H 0.030370 0.532223 0.898626 0.084 Uiso 1 1 calc R U . . .
H12B H -0.016677 0.532183 0.856125 0.084 Uiso 1 1 calc R U . . .
C13A C 0.1551(9) 0.5798(7) 0.8623(3) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.126242 0.615550 0.843969 0.071 Uiso 1 1 calc R U . . .
H13B H 0.187029 0.604832 0.884610 0.071 Uiso 1 1 calc R U . . .
C14A C 0.2466(7) 0.5311(6) 0.8460(3) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.219893 0.519703 0.820008 0.056 Uiso 1 1 calc R U . . .
C15A C 0.3746(8) 0.5584(5) 0.8446(2) 0.042(2) Uani 1 1 d . . . . .
C21A C 0.5305(10) 0.5975(6) 0.8046(3) 0.052(2) Uani 1 1 d . . . . .
C22A C 0.5311(11) 0.6692(7) 0.7911(3) 0.064(3) Uani 1 1 d . . . . .
C23A C 0.6462(14) 0.6950(9) 0.7830(4) 0.075(3) Uani 1 1 d . . . . .
H23A H 0.653791 0.743318 0.775317 0.091 Uiso 1 1 calc R U . . .
C24A C 0.7434(18) 0.6554(10) 0.7856(4) 0.096(6) Uani 1 1 d . . . . .
H24A H 0.817035 0.675207 0.778480 0.115 Uiso 1 1 calc R U . . .
C25A C 0.7398(11) 0.5836(9) 0.7988(3) 0.072(4) Uani 1 1 d . . . . .
H25A H 0.810174 0.555805 0.800723 0.087 Uiso 1 1 calc R U . . .
C26A C 0.6305(9) 0.5550(6) 0.8088(2) 0.052(3) Uani 1 1 d . . . . .
C27A C 0.4244(15) 0.7156(8) 0.7871(4) 0.082(4) Uani 1 1 d . . . . .
H27A H 0.357542 0.691093 0.799617 0.098 Uiso 1 1 calc R U . . .
C28A C 0.390(2) 0.7242(13) 0.7467(5) 0.123(8) Uani 1 1 d . . . . .
H28A H 0.364702 0.677925 0.736481 0.184 Uiso 1 1 calc R U . . .
H28B H 0.457895 0.742000 0.733056 0.184 Uiso 1 1 calc R U . . .
H28C H 0.324197 0.758457 0.744279 0.184 Uiso 1 1 calc R U . . .
C29A C 0.4416(19) 0.7891(11) 0.8052(6) 0.108(6) Uani 1 1 d . . . . .
H29A H 0.466221 0.782897 0.831243 0.162 Uiso 1 1 calc R U . . .
H29B H 0.366670 0.815634 0.803759 0.162 Uiso 1 1 calc R U . . .
H29C H 0.502724 0.815649 0.792126 0.162 Uiso 1 1 calc R U . . .
C30A C 0.6215(8) 0.4789(6) 0.8229(3) 0.049(2) Uani 1 1 d . . . . .
H30A H 0.564377 0.478699 0.843631 0.059 Uiso 1 1 calc R U . . .
C31A C 0.5735(11) 0.4283(7) 0.7929(3) 0.059(3) Uani 1 1 d . . . . .
H31A H 0.498789 0.447330 0.782451 0.088 Uiso 1 1 calc R U . . .
H31B H 0.559378 0.381125 0.803724 0.088 Uiso 1 1 calc R U . . .
H31C H 0.631346 0.424030 0.773145 0.088 Uiso 1 1 calc R U . . .
C32A C 0.7393(11) 0.4496(9) 0.8379(4) 0.072(3) Uani 1 1 d . . . . .
H32A H 0.767918 0.479452 0.858563 0.109 Uiso 1 1 calc R U . . .
H32B H 0.797522 0.449939 0.818157 0.109 Uiso 1 1 calc R U . . .
H32C H 0.728041 0.400437 0.846599 0.109 Uiso 1 1 calc R U . . .
C41A C 0.6923(10) 0.3672(7) 0.9475(3) 0.061(3) Uani 1 1 d . . . . .
H41A H 0.703602 0.315010 0.950595 0.074 Uiso 1 1 calc R U . . .
H41B H 0.725201 0.382031 0.923484 0.074 Uiso 1 1 calc R U . . .
C42A C 0.7498(9) 0.4071(7) 0.9788(3) 0.061(3) Uani 1 1 d . . . . .
H42A H 0.788155 0.451081 0.969599 0.074 Uiso 1 1 calc R U . . .
H42B H 0.810865 0.377077 0.991397 0.074 Uiso 1 1 calc R U . . .
C43A C 0.6509(9) 0.4258(6) 1.0054(3) 0.052(2) Uani 1 1 d . . . . .
H43A H 0.672490 0.410908 1.031081 0.062 Uiso 1 1 calc R U . . .
H43B H 0.635014 0.477909 1.005254 0.062 Uiso 1 1 calc R U . . .
C44A C 0.5450(8) 0.3850(6) 0.9910(3) 0.045(2) Uani 1 1 d . . . . .
H44A H 0.554844 0.334169 0.999170 0.054 Uiso 1 1 calc R U . . .
C45A C 0.4245(7) 0.4089(4) 1.0021(2) 0.0361(18) Uani 1 1 d . . . . .
C51A C 0.2748(8) 0.3965(6) 1.0496(2) 0.0450(19) Uani 1 1 d . . . . .
C52A C 0.1678(9) 0.3687(5) 1.0343(3) 0.050(2) Uani 1 1 d . . . . .
C53A C 0.0649(11) 0.3883(7) 1.0504(3) 0.065(3) Uani 1 1 d . . . . .
H53A H -0.008054 0.370937 1.040163 0.078 Uiso 1 1 calc R U . . .
C54A C 0.0627(11) 0.4323(9) 1.0809(4) 0.075(4) Uani 1 1 d . . . . .
H54A H -0.010465 0.443991 1.091906 0.089 Uiso 1 1 calc R U . . .
C55A C 0.1678(12) 0.4594(8) 1.0952(3) 0.072(3) Uani 1 1 d . . . . .
H55A H 0.165172 0.490962 1.115819 0.086 Uiso 1 1 calc R U . . .
C56A C 0.2794(9) 0.4421(6) 1.0806(3) 0.052(2) Uani 1 1 d . . . . .
C57A C 0.1651(9) 0.3182(6) 1.0016(3) 0.057(3) Uani 1 1 d . . . . .
H57A H 0.248286 0.303296 0.996445 0.068 Uiso 1 1 calc R U . . .
C58A C 0.1117(12) 0.3558(7) 0.9664(4) 0.070(3) Uani 1 1 d . . . . .
H58A H 0.109444 0.321949 0.945617 0.105 Uiso 1 1 calc R U . . .
H58B H 0.161040 0.396943 0.960074 0.105 Uiso 1 1 calc R U . . .
H58C H 0.031003 0.372058 0.971353 0.105 Uiso 1 1 calc R U . . .
C59A C 0.0928(14) 0.2522(7) 1.0087(5) 0.083(4) Uani 1 1 d . . . . .
H59A H 0.113823 0.233031 1.033319 0.124 Uiso 1 1 calc R U . . .
H59B H 0.109233 0.216115 0.989783 0.124 Uiso 1 1 calc R U . . .
H59C H 0.008269 0.264366 1.007655 0.124 Uiso 1 1 calc R U . . .
C60A C 0.3907(12) 0.4697(8) 1.0965(3) 0.070(3) Uani 1 1 d . . . . .
H60A H 0.447945 0.473410 1.075875 0.084 Uiso 1 1 calc R U . . .
C61A C 0.3871(14) 0.5405(9) 1.1149(4) 0.080(3) Uani 1 1 d . . . . .
H61A H 0.355069 0.576096 1.097384 0.120 Uiso 1 1 calc R U . . .
H61B H 0.467488 0.554391 1.122921 0.120 Uiso 1 1 calc R U . . .
H61C H 0.336265 0.537854 1.136522 0.120 Uiso 1 1 calc R U . . .
C62A C 0.4434(18) 0.4137(8) 1.1252(4) 0.097(6) Uani 1 1 d . . . . .
H62A H 0.442687 0.365991 1.113954 0.145 Uiso 1 1 calc R U . . .
H62B H 0.395134 0.413325 1.147458 0.145 Uiso 1 1 calc R U . . .
H62C H 0.525096 0.427012 1.132061 0.145 Uiso 1 1 calc R U . . .
Sm1B Sm 0.41348(4) 0.39513(3) 0.56339(2) 0.04055(13) Uani 1 1 d . . . . .
O1B O 0.2541(6) 0.4345(4) 0.59555(19) 0.0541(17) Uani 1 1 d . . . . .
O2B O 0.4598(6) 0.3866(4) 0.62869(18) 0.0516(16) Uani 1 1 d . . . . .
O3B O 0.5082(7) 0.5038(4) 0.5728(2) 0.0566(18) Uani 1 1 d . . . . .
O4B O 0.3433(6) 0.4776(4) 0.51588(18) 0.0462(14) Uani 1 1 d . . . . .
N1B N 0.2208(8) 0.4436(5) 0.6319(2) 0.053(2) Uani 1 1 d . . . . .
N2B N 0.4539(7) 0.3829(5) 0.6914(2) 0.0492(19) Uani 1 1 d D . . . .
H2BN H 0.415(8) 0.377(2) 0.7119(19) 0.059 Uiso 1 1 d D U . . .
N3B N 0.5035(9) 0.5700(5) 0.5559(2) 0.054(2) Uani 1 1 d . . . . .
N4B N 0.3432(8) 0.5551(5) 0.4681(3) 0.056(2) Uani 1 1 d D . . . .
H4BN H 0.390(10) 0.584(6) 0.455(3) 0.068 Uiso 1 1 d D U . . .
C1B C 0.2573(11) 0.5161(7) 0.6463(3) 0.063(3) Uani 1 1 d . . . . .
H1BA H 0.344772 0.520130 0.645563 0.076 Uiso 1 1 calc R U . . .
H1BB H 0.234112 0.520306 0.672481 0.076 Uiso 1 1 calc R U . . .
C2B C 0.2011(12) 0.5782(8) 0.6238(4) 0.073(3) Uani 1 1 d . . . . .
H2BA H 0.122991 0.590455 0.634036 0.088 Uiso 1 1 calc R U . . .
H2BB H 0.188734 0.563526 0.597640 0.088 Uiso 1 1 calc DR U . . .
C3B C 0.2853(16) 0.6458(8) 0.6259(4) 0.086(4) Uani 1 1 d . . . . .
H3BA H 0.245380 0.685989 0.612816 0.104 Uiso 1 1 calc R U . . .
H3BB H 0.296622 0.659762 0.652230 0.104 Uiso 1 1 calc R U . . .
C4B C 0.4048(13) 0.6347(7) 0.6095(4) 0.071(3) Uani 1 1 d . . . . .
H4BA H 0.447402 0.596713 0.623507 0.085 Uiso 1 1 calc R U . . .
H4BB H 0.451463 0.679384 0.612141 0.085 Uiso 1 1 calc R U . . .
C5B C 0.3971(10) 0.6141(7) 0.5689(3) 0.059(3) Uani 1 1 d . . . . .
H5BA H 0.391018 0.658213 0.553757 0.071 Uiso 1 1 calc R U . . .
H5BB H 0.323615 0.586119 0.564367 0.071 Uiso 1 1 calc DR U . . .
C11B C 0.0903(9) 0.4285(7) 0.6329(3) 0.057(3) Uani 1 1 d . . . . .
H11C H 0.048615 0.447788 0.610535 0.069 Uiso 1 1 calc R U . . .
H11D H 0.055077 0.449551 0.655260 0.069 Uiso 1 1 calc R U . . .
C12B C 0.0840(10) 0.3461(8) 0.6338(3) 0.066(3) Uani 1 1 d . . . . .
H12C H 0.027661 0.330114 0.652703 0.079 Uiso 1 1 calc R U . . .
H12D H 0.057082 0.327394 0.609305 0.079 Uiso 1 1 calc R U . . .
C13B C 0.2096(11) 0.3193(7) 0.6435(3) 0.062(3) Uani 1 1 d . . . . .
H13C H 0.208657 0.282061 0.663014 0.074 Uiso 1 1 calc R U . . .
H13D H 0.249090 0.300067 0.621371 0.074 Uiso 1 1 calc R U . . .
C14B C 0.2694(8) 0.3874(6) 0.6575(2) 0.048(2) Uani 1 1 d . . . . .
H14B H 0.242248 0.397591 0.683124 0.057 Uiso 1 1 calc R U . . .
C15B C 0.4051(9) 0.3851(6) 0.6581(3) 0.047(2) Uani 1 1 d . . . . .
C21B C 0.5801(5) 0.3795(5) 0.6986(2) 0.059(3) Uani 1 1 d G . . . .
C22B C 0.6270(7) 0.3162(4) 0.7129(2) 0.073(3) Uani 1 1 d G . . . .
C23B C 0.7469(8) 0.3121(5) 0.7227(3) 0.098(6) Uani 1 1 d G . . . .
H23B H 0.778959 0.268879 0.732493 0.117 Uiso 1 1 calc R U . . .
C24B C 0.8198(5) 0.3713(7) 0.7182(3) 0.101(6) Uani 1 1 d G . . . .
H24B H 0.901683 0.368453 0.724848 0.121 Uiso 1 1 calc R U . . .
C25B C 0.7729(7) 0.4345(6) 0.7039(3) 0.095(6) Uani 1 1 d G . . . .
H25B H 0.822674 0.474971 0.700760 0.114 Uiso 1 1 calc R U . . .
C26B C 0.6530(7) 0.4387(4) 0.6941(2) 0.080(4) Uani 1 1 d G . . . .
C27B C 0.5451(17) 0.2523(10) 0.7176(5) 0.096(5) Uani 1 1 d . . . . .
H27B H 0.463135 0.270652 0.721685 0.116 Uiso 1 1 calc DR U . . .
C28B C 0.585(3) 0.2085(12) 0.7521(7) 0.149(11) Uani 1 1 d . . . . .
H28D H 0.599397 0.240837 0.773040 0.223 Uiso 1 1 calc R U . . .
H28E H 0.657312 0.182205 0.746687 0.223 Uiso 1 1 calc R U . . .
H28F H 0.521817 0.174547 0.758289 0.223 Uiso 1 1 calc R U . . .
C29B C 0.5407(18) 0.2027(14) 0.6837(6) 0.127(8) Uani 1 1 d . . . . .
H29D H 0.498505 0.226626 0.663085 0.190 Uiso 1 1 calc R U . . .
H29E H 0.499207 0.158442 0.689930 0.190 Uiso 1 1 calc R U . . .
H29F H 0.621743 0.191391 0.676362 0.190 Uiso 1 1 calc R U . . .
C30B C 0.6038(13) 0.5102(8) 0.6786(3) 0.070(3) Uani 1 1 d . . . . .
H30B H 0.552442 0.498763 0.656332 0.084 Uiso 1 1 calc R U . . .
C31B C 0.6942(14) 0.5659(10) 0.6668(4) 0.088(5) Uani 1 1 d . . . . .
H31D H 0.736996 0.548176 0.645321 0.133 Uiso 1 1 calc R U . . .
H31E H 0.750578 0.575025 0.687370 0.133 Uiso 1 1 calc R U . . .
H31F H 0.653022 0.610450 0.660105 0.133 Uiso 1 1 calc R U . . .
C32B C 0.5246(17) 0.5470(9) 0.7075(4) 0.094(5) Uani 1 1 d . . . . .
H32D H 0.480583 0.586318 0.695582 0.141 Uiso 1 1 calc R U . . .
H32E H 0.574571 0.565832 0.727843 0.141 Uiso 1 1 calc R U . . .
H32F H 0.468617 0.512063 0.717253 0.141 Uiso 1 1 calc R U . . .
C41B C 0.6214(10) 0.6055(6) 0.5625(3) 0.057(3) Uani 1 1 d . . . . .
H41C H 0.650233 0.598473 0.588400 0.069 Uiso 1 1 calc R U . . .
H41D H 0.616648 0.657413 0.557221 0.069 Uiso 1 1 calc R U . . .
C42B C 0.7009(10) 0.5683(7) 0.5356(3) 0.060(3) Uani 1 1 d . . . . .
H42C H 0.751368 0.532614 0.548732 0.072 Uiso 1 1 calc R U . . .
H42D H 0.753105 0.603426 0.523479 0.072 Uiso 1 1 calc R U . . .
C43B C 0.6187(8) 0.5303(6) 0.5057(3) 0.049(2) Uani 1 1 d . . . . .
H43C H 0.644018 0.540595 0.480178 0.059 Uiso 1 1 calc R U . . .
H43D H 0.616136 0.477905 0.509590 0.059 Uiso 1 1 calc R U . . .
C44B C 0.4986(9) 0.5657(5) 0.5139(3) 0.047(2) Uani 1 1 d . . . . .
H44B H 0.498065 0.615346 0.503557 0.057 Uiso 1 1 calc R U . . .
C45B C 0.3889(8) 0.5269(5) 0.4999(3) 0.045(2) Uani 1 1 d . . . . .
C51B C 0.2385(10) 0.5273(6) 0.4493(3) 0.061(3) Uani 1 1 d . . . . .
C52B C 0.2495(11) 0.4887(8) 0.4173(3) 0.066(3) Uani 1 1 d . . . . .
C53B C 0.1424(13) 0.4603(10) 0.4001(4) 0.084(4) Uani 1 1 d . . . . .
H53B H 0.145532 0.430508 0.378760 0.101 Uiso 1 1 calc R U . . .
C54B C 0.0381(14) 0.4773(11) 0.4152(5) 0.094(5) Uani 1 1 d . . . . .
H54B H -0.031936 0.461284 0.402563 0.113 Uiso 1 1 calc R U . . .
C55B C 0.0243(13) 0.5143(10) 0.4459(5) 0.090(5) Uani 1 1 d . . . . .
H55B H -0.052676 0.522223 0.455207 0.107 Uiso 1 1 calc R U . . .
C56B C 0.1256(11) 0.5419(9) 0.4648(4) 0.073(3) Uani 1 1 d . . . . .
C57B C 0.3726(15) 0.4784(10) 0.4002(4) 0.090(4) Uani 1 1 d . . . . .
H57B H 0.436925 0.488051 0.419087 0.108 Uiso 1 1 calc R U . . .
C58B C 0.3832(19) 0.4010(14) 0.3850(5) 0.116(6) Uani 1 1 d . . . . .
H58D H 0.465457 0.391753 0.378268 0.173 Uiso 1 1 calc R U . . .
H58E H 0.331130 0.395501 0.362989 0.173 Uiso 1 1 calc R U . . .
H58F H 0.359635 0.366937 0.404103 0.173 Uiso 1 1 calc R U . . .
C59B C 0.3816(18) 0.5286(12) 0.3685(4) 0.110(7) Uani 1 1 d . . . . .
H59D H 0.463954 0.530553 0.360508 0.165 Uiso 1 1 calc R U . . .
H59E H 0.356351 0.576396 0.376211 0.165 Uiso 1 1 calc R U . . .
H59F H 0.330388 0.512046 0.347883 0.165 Uiso 1 1 calc R U . . .
C60B C 0.1097(13) 0.5881(9) 0.4992(5) 0.089(4) Uani 1 1 d D . . . .
H60B H 0.191219 0.599834 0.508977 0.107 Uiso 0.63(3) 1 calc R U P A 1
H60C H 0.187197 0.584680 0.513230 0.107 Uiso 0.37(3) 1 calc R U P A 2
C61X C 0.049(4) 0.6589(18) 0.4912(11) 0.141(9) Uani 0.63(3) 1 d D . P A 1
H61D H 0.090248 0.683957 0.471476 0.211 Uiso 0.63(3) 1 calc R U P A 1
H61E H -0.033729 0.650197 0.483221 0.211 Uiso 0.63(3) 1 calc R U P A 1
H61F H 0.050240 0.688345 0.513706 0.211 Uiso 0.63(3) 1 calc R U P A 1
C62X C 0.050(4) 0.547(2) 0.5293(10) 0.141(9) Uani 0.63(3) 1 d D . P A 1
H62D H 0.091604 0.501929 0.533737 0.211 Uiso 0.63(3) 1 calc R U P A 1
H62E H 0.051304 0.575574 0.552218 0.211 Uiso 0.63(3) 1 calc R U P A 1
H62F H -0.032665 0.537426 0.521733 0.211 Uiso 0.63(3) 1 calc R U P A 1
C61Y C 0.109(7) 0.662(2) 0.4825(19) 0.141(9) Uani 0.37(3) 1 d D . P A 2
H61G H 0.171126 0.665524 0.464034 0.211 Uiso 0.37(3) 1 calc R U P A 2
H61H H 0.031600 0.671474 0.470559 0.211 Uiso 0.37(3) 1 calc R U P A 2
H61I H 0.124082 0.697629 0.502108 0.211 Uiso 0.37(3) 1 calc R U P A 2
C62Y C 0.018(6) 0.578(4) 0.5277(19) 0.141(9) Uani 0.37(3) 1 d D . P A 2
H62G H 0.023435 0.528723 0.537439 0.211 Uiso 0.37(3) 1 calc R U P A 2
H62H H 0.031799 0.611702 0.548077 0.211 Uiso 0.37(3) 1 calc R U P A 2
H62I H -0.060682 0.585546 0.516528 0.211 Uiso 0.37(3) 1 calc R U P A 2
S1S S 0.3250(2) 0.74397(12) 0.93793(6) 0.0432(5) Uani 1 1 d . . . . .
S2S S 0.5279(2) 0.65103(12) 1.01975(6) 0.0443(5) Uani 1 1 d . . . . .
S3S S 0.1776(3) 0.3204(3) 0.75579(9) 0.1004(15) Uani 1 1 d . . . . .
S4S S 0.1097(3) 0.5343(3) 0.74783(9) 0.0944(12) Uani 1 1 d D . . . .
S5S S 0.3947(3) 0.19235(14) 0.56399(7) 0.0529(6) Uani 1 1 d . . . . .
S6S S 0.5582(2) 0.30166(15) 0.48239(7) 0.0552(6) Uani 1 1 d . . . . .
C1S C 0.2160(10) 0.7733(6) 0.9039(3) 0.058(3) Uani 1 1 d . . . . .
C2S C 0.6629(9) 0.6210(6) 1.0435(3) 0.055(3) Uani 1 1 d . . . . .
C3S C 0.218(2) 0.2268(14) 0.7627(6) 0.126(8) Uani 1 1 d . . . . .
C4SX C 0.099(2) 0.6287(19) 0.7391(7) 0.117(3) Uani 0.333(17) 1 d D . P B 1
C4SY C 0.0591(17) 0.6214(15) 0.7341(5) 0.117(3) Uani 0.667(17) 1 d D . P B 2
C5S C 0.2809(11) 0.1492(6) 0.5928(3) 0.060(3) Uani 1 1 d . . . . .
C6S C 0.6798(11) 0.3473(8) 0.4604(4) 0.068(3) Uani 1 1 d . . . . .
F1S F 0.1126(6) 0.7378(5) 0.9081(2) 0.079(2) Uani 1 1 d . . . . .
F2S F 0.2509(7) 0.7643(6) 0.8698(2) 0.088(3) Uani 1 1 d . . . . .
F3S F 0.1902(8) 0.8430(4) 0.9082(3) 0.091(2) Uani 1 1 d . . . . .
F4S F 0.7412(5) 0.5959(4) 1.0195(2) 0.0652(16) Uani 1 1 d . . . . .
F5S F 0.7138(7) 0.6745(4) 1.0623(2) 0.076(2) Uani 1 1 d . . . . .
F6S F 0.6423(7) 0.5674(4) 1.06691(19) 0.074(2) Uani 1 1 d . . . . .
F7S F 0.109(2) 0.1933(13) 0.7691(5) 0.218(10) Uani 1 1 d . . . . .
F8S F 0.2600(12) 0.1986(9) 0.7336(4) 0.145(5) Uani 1 1 d . . . . .
F9S F 0.2913(14) 0.2201(7) 0.7918(3) 0.142(5) Uani 1 1 d . . . . .
F10X F 0.169(3) 0.6533(19) 0.7070(8) 0.117(3) Uani 0.333(17) 1 d D . P B 1
F11X F 0.145(3) 0.6717(17) 0.7716(8) 0.117(3) Uani 0.333(17) 1 d D . P B 1
F12X F -0.026(3) 0.654(2) 0.7315(8) 0.117(3) Uani 0.333(17) 1 d D . P B 1
F10Y F 0.1199(14) 0.6415(10) 0.7055(4) 0.117(3) Uani 0.667(17) 1 d D . P B 2
F11Y F 0.0783(14) 0.6655(9) 0.7619(4) 0.117(3) Uani 0.667(17) 1 d D . P B 2
F12Y F -0.0554(13) 0.6149(12) 0.7257(4) 0.117(3) Uani 0.667(17) 1 d D . P B 2
F13S F 0.3154(8) 0.1520(4) 0.62861(19) 0.083(2) Uani 1 1 d . . . . .
F14S F 0.1784(7) 0.1819(5) 0.5893(2) 0.081(2) Uani 1 1 d . . . . .
F15S F 0.2710(9) 0.0809(4) 0.5830(2) 0.087(2) Uani 1 1 d . . . . .
F16S F 0.6410(8) 0.4007(5) 0.4378(2) 0.089(2) Uani 1 1 d . . . . .
F17S F 0.7400(8) 0.2993(6) 0.4396(3) 0.100(3) Uani 1 1 d . . . . .
F18S F 0.7552(7) 0.3748(6) 0.4845(3) 0.092(3) Uani 1 1 d . . . . .
O1S O 0.3468(7) 0.6711(4) 0.9263(2) 0.066(2) Uani 1 1 d . . . . .
O2S O 0.2679(8) 0.7512(5) 0.9725(2) 0.0642(19) Uani 1 1 d D . . . .
O3S O 0.4212(6) 0.7916(5) 0.9324(2) 0.0573(17) Uani 1 1 d . . . . .
O4S O 0.4868(6) 0.5873(3) 1.00033(18) 0.0456(14) Uani 1 1 d . . . . .
O5S O 0.5711(7) 0.7067(4) 0.9951(2) 0.0505(16) Uani 1 1 d . . . . .
O6S O 0.4541(7) 0.6740(4) 1.0489(2) 0.0579(18) Uani 1 1 d . . . . .
O7S O 0.2940(9) 0.3510(7) 0.7508(3) 0.088(3) Uani 1 1 d D . . . .
O8S O 0.1209(11) 0.3433(10) 0.7898(3) 0.126(5) Uani 1 1 d . . . . .
O9S O 0.1028(12) 0.3194(13) 0.7236(3) 0.154(8) Uani 1 1 d . . . . .
O10S O 0.2384(7) 0.5436(7) 0.7525(2) 0.083(3) Uani 1 1 d D . . . .
O11S O 0.0694(9) 0.4948(9) 0.7160(3) 0.114(5) Uani 1 1 d D . . . .
O12S O 0.0425(8) 0.5238(8) 0.7798(3) 0.100(4) Uani 1 1 d D . . . .
O13S O 0.4038(6) 0.2645(4) 0.5797(2) 0.0514(16) Uani 1 1 d . . . . .
O14S O 0.3419(8) 0.1904(4) 0.5278(2) 0.0611(18) Uani 1 1 d . . . . .
O15S O 0.4964(8) 0.1497(4) 0.5693(2) 0.064(2) Uani 1 1 d . . . . .
O16S O 0.5016(7) 0.3590(4) 0.5020(2) 0.0541(16) Uani 1 1 d . . . . .
O17S O 0.6145(8) 0.2514(5) 0.5071(2) 0.070(2) Uani 1 1 d D . . . .
O18S O 0.4905(8) 0.2723(5) 0.4524(2) 0.066(2) Uani 1 1 d . . . . .
O21S O 0.2274(7) 0.5844(6) 0.9721(2) 0.076(3) Uani 1 1 d D . . . .
H21O H 0.249(11) 0.626(3) 0.980(3) 0.114 Uiso 1 1 d D U . . .
O22S O 0.5913(6) 0.6139(4) 0.9322(2) 0.0510(17) Uani 1 1 d D . . . .
H22O H 0.617(10) 0.644(6) 0.949(2) 0.077 Uiso 1 1 d D U . . .
O23S O 0.2540(7) 0.3347(4) 0.5277(2) 0.0571(17) Uani 1 1 d D . . . .
H23O H 0.258(11) 0.2894(18) 0.525(3) 0.086 Uiso 1 1 d D U . . .
O24S O 0.6185(7) 0.3485(5) 0.5693(2) 0.0600(18) Uani 1 1 d D . . . .
H24O H 0.629(12) 0.313(5) 0.554(2) 0.090 Uiso 1 1 d D U . . .
C11S C 0.1499(10) 0.5654(8) 0.9996(3) 0.067(3) Uani 1 1 d D . . . .
H11E H 0.178752 0.518414 1.009516 0.080 Uiso 1 1 calc R U . . .
C12S C 0.1576(11) 0.6163(8) 1.0310(3) 0.067(3) Uani 1 1 d . . . . .
H12E H 0.240517 0.621187 1.039433 0.101 Uiso 1 1 calc R U . . .
H12F H 0.110152 0.598445 1.051463 0.101 Uiso 1 1 calc R U . . .
H12G H 0.127175 0.663075 1.022976 0.101 Uiso 1 1 calc R U . . .
C13S C 0.0254(10) 0.5530(7) 0.9857(4) 0.071(3) Uani 1 1 d . . . . .
H13E H 0.026628 0.530943 0.961069 0.106 Uiso 1 1 calc R U . . .
H13F H -0.016733 0.598764 0.984181 0.106 Uiso 1 1 calc R U . . .
H13G H -0.015187 0.521116 1.002869 0.106 Uiso 1 1 calc R U . . .
C14S C 0.6694(8) 0.6281(6) 0.9017(3) 0.053(2) Uani 1 1 d D . . . .
H14C H 0.643057 0.598040 0.880092 0.064 Uiso 1 1 calc R U . . .
C15S C 0.7941(10) 0.6057(10) 0.9132(5) 0.091(5) Uani 1 1 d . . . . .
H15A H 0.801619 0.553668 0.910820 0.137 Uiso 1 1 calc R U . . .
H15B H 0.810010 0.619658 0.939040 0.137 Uiso 1 1 calc R U . . .
H15C H 0.851183 0.629166 0.897155 0.137 Uiso 1 1 calc R U . . .
C16S C 0.6603(15) 0.7053(9) 0.8904(4) 0.084(4) Uani 1 1 d . . . . .
H16A H 0.578771 0.715876 0.882129 0.127 Uiso 1 1 calc R U . . .
H16B H 0.714452 0.714641 0.870124 0.127 Uiso 1 1 calc R U . . .
H16C H 0.681821 0.735791 0.911666 0.127 Uiso 1 1 calc R U . . .
C17S C 0.1605(11) 0.3529(8) 0.5012(4) 0.067(3) Uani 1 1 d D . . . .
H17A H 0.173767 0.403116 0.492623 0.081 Uiso 1 1 calc R U . . .
C18S C 0.0473(12) 0.3508(11) 0.5209(5) 0.091(5) Uani 1 1 d . . . . .
H18A H 0.051693 0.383135 0.542261 0.137 Uiso 1 1 calc R U . . .
H18B H 0.032447 0.301915 0.529460 0.137 Uiso 1 1 calc R U . . .
H18C H -0.017501 0.365829 0.504011 0.137 Uiso 1 1 calc R U . . .
C19S C 0.1635(16) 0.3043(11) 0.4677(4) 0.092(5) Uani 1 1 d . . . . .
H19A H 0.244492 0.302216 0.458510 0.138 Uiso 1 1 calc R U . . .
H19B H 0.109994 0.322958 0.448178 0.138 Uiso 1 1 calc R U . . .
H19C H 0.137972 0.256165 0.474744 0.138 Uiso 1 1 calc R U . . .
C20S C 0.7047(9) 0.3401(9) 0.6005(3) 0.069(3) Uani 1 1 d D . . . .
H20A H 0.659239 0.336594 0.623886 0.083 Uiso 1 1 calc R U . . .
C21S C 0.7719(17) 0.2713(10) 0.5959(7) 0.115(7) Uani 1 1 d . . . . .
H21A H 0.719312 0.230777 0.600674 0.172 Uiso 1 1 calc R U . . .
H21B H 0.839415 0.270145 0.613582 0.172 Uiso 1 1 calc R U . . .
H21C H 0.800848 0.268173 0.570566 0.172 Uiso 1 1 calc R U . . .
C22S C 0.7810(15) 0.4043(10) 0.6032(4) 0.090(4) Uani 1 1 d . . . . .
H22A H 0.731170 0.446951 0.605481 0.136 Uiso 1 1 calc R U . . .
H22B H 0.828115 0.408208 0.580769 0.136 Uiso 1 1 calc R U . . .
H22C H 0.834100 0.400319 0.624986 0.136 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1A O1A 2.292(6) . ?
Sm1A O3A 2.295(6) . ?
Sm1A O2A 2.405(6) . ?
Sm1A O4A 2.414(6) . ?
Sm1A O22S 2.475(7) . ?
Sm1A O21S 2.508(7) . ?
Sm1A O4S 2.513(6) . ?
Sm1A O1S 2.526(7) . ?
O1A N1A 1.385(10) . ?
O2A C15A 1.238(11) . ?
O3A N3A 1.394(10) . ?
O4A C45A 1.240(10) . ?
N1A C1A 1.469(14) . ?
N1A C14A 1.503(14) . ?
N1A C11A 1.526(13) . ?
N2A C15A 1.295(12) . ?
N2A C21A 1.450(14) . ?
N3A C5A 1.485(13) . ?
N3A C44A 1.513(12) . ?
N3A C41A 1.515(12) . ?
N4A C45A 1.325(12) . ?
N4A C51A 1.459(12) . ?
C1A C2A 1.495(18) . ?
C2A C3A 1.58(2) . ?
C3A C4A 1.47(2) . ?
C4A C5A 1.540(15) . ?
C11A C12A 1.53(2) . ?
C12A C13A 1.580(19) . ?
C13A C14A 1.505(14) . ?
C14A C15A 1.533(13) . ?
C21A C26A 1.386(17) . ?
C21A C22A 1.426(18) . ?
C22A C23A 1.421(19) . ?
C22A C27A 1.49(2) . ?
C23A C24A 1.32(3) . ?
C24A C25A 1.42(2) . ?
C25A C26A 1.399(15) . ?
C26A C30A 1.514(16) . ?
C27A C28A 1.51(2) . ?
C27A C29A 1.53(2) . ?
C30A C32A 1.524(16) . ?
C30A C31A 1.526(15) . ?
C41A C42A 1.486(18) . ?
C42A C43A 1.531(16) . ?
C43A C44A 1.500(14) . ?
C44A C45A 1.494(13) . ?
C51A C56A 1.404(15) . ?
C51A C52A 1.412(15) . ?
C52A C53A 1.360(15) . ?
C52A C57A 1.511(15) . ?
C53A C54A 1.37(2) . ?
C54A C55A 1.38(2) . ?
C55A C56A 1.415(16) . ?
C56A C60A 1.461(17) . ?
C57A C59A 1.504(17) . ?
C57A C58A 1.559(19) . ?
C60A C61A 1.48(2) . ?
C60A C62A 1.58(2) . ?
Sm1B O1B 2.284(7) . ?
Sm1B O3B 2.316(7) . ?
Sm1B O2B 2.404(7) . ?
Sm1B O4B 2.423(6) . ?
Sm1B O23S 2.460(7) . ?
Sm1B O24S 2.475(8) . ?
Sm1B O13S 2.516(7) . ?
Sm1B O16S 2.539(7) . ?
O1B N1B 1.381(11) . ?
O2B C15B 1.239(12) . ?
O3B N3B 1.380(11) . ?
O4B C45B 1.207(12) . ?
N1B C14B 1.493(14) . ?
N1B C11B 1.499(14) . ?
N1B C1B 1.505(16) . ?
N2B C15B 1.310(12) . ?
N2B C21B 1.442(10) . ?
N3B C41B 1.500(14) . ?
N3B C44B 1.514(14) . ?
N3B C5B 1.539(15) . ?
N4B C45B 1.354(14) . ?
N4B C51B 1.444(15) . ?
C1B C2B 1.543(19) . ?
C2B C3B 1.58(2) . ?
C3B C4B 1.50(2) . ?
C4B C5B 1.513(17) . ?
C11B C12B 1.542(19) . ?
C12B C13B 1.535(18) . ?
C13B C14B 1.522(15) . ?
C14B C15B 1.529(14) . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B C27B 1.52(2) . ?
C23B C24B 1.3900 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C26B C30B 1.547(16) . ?
C27B C29B 1.53(3) . ?
C27B C28B 1.54(3) . ?
C30B C31B 1.525(19) . ?
C30B C32B 1.55(2) . ?
C41B C42B 1.508(18) . ?
C42B C43B 1.572(16) . ?
C43B C44B 1.542(13) . ?
C44B C45B 1.510(14) . ?
C51B C52B 1.367(19) . ?
C51B C56B 1.429(18) . ?
C52B C53B 1.446(18) . ?
C52B C57B 1.55(2) . ?
C53B C54B 1.35(2) . ?
C54B C55B 1.32(3) . ?
C55B C56B 1.41(2) . ?
C56B C60B 1.53(2) . ?
C57B C59B 1.48(3) . ?
C57B C58B 1.55(3) . ?
C60B C62Y 1.49(3) . ?
C60B C62X 1.50(2) . ?
C60B C61Y 1.51(3) . ?
C60B C61X 1.52(2) . ?
S1S O3S 1.421(8) . ?
S1S O2S 1.423(8) . ?
S1S O1S 1.449(8) . ?
S1S C1S 1.801(11) . ?
S2S O6S 1.422(8) . ?
S2S O4S 1.452(7) . ?
S2S O5S 1.459(7) . ?
S2S C2S 1.816(11) . ?
S3S O9S 1.417(13) . ?
S3S O7S 1.448(11) . ?
S3S O8S 1.463(12) . ?
S3S C3S 1.82(3) . ?
S4S O12S 1.408(10) . ?
S4S O11S 1.429(11) . ?
S4S O10S 1.466(9) . ?
S4S C4SY 1.79(3) . ?
S4S C4SX 1.80(4) . ?
S5S O15S 1.406(8) . ?
S5S O14S 1.420(8) . ?
S5S O13S 1.465(7) . ?
S5S C5S 1.854(12) . ?
S6S O18S 1.418(9) . ?
S6S O17S 1.431(9) . ?
S6S O16S 1.442(8) . ?
S6S C6S 1.815(13) . ?
C1S F2S 1.309(14) . ?
C1S F3S 1.344(14) . ?
C1S F1S 1.354(15) . ?
C2S F5S 1.330(13) . ?
C2S F6S 1.335(13) . ?
C2S F4S 1.335(14) . ?
C3S F8S 1.28(3) . ?
C3S F9S 1.33(3) . ?
C3S F7S 1.40(3) . ?
C4SX F10X 1.49(3) . ?
C4SX F11X 1.51(3) . ?
C4SX F12X 1.51(3) . ?
C4SY F10Y 1.31(2) . ?
C4SY F11Y 1.31(2) . ?
C4SY F12Y 1.324(19) . ?
C5S F14S 1.310(15) . ?
C5S F15S 1.328(14) . ?
C5S F13S 1.341(15) . ?
C6S F18S 1.307(16) . ?
C6S F16S 1.352(17) . ?
C6S F17S 1.363(15) . ?
O21S C11S 1.382(15) . ?
O22S C14S 1.451(12) . ?
O23S C17S 1.446(14) . ?
O24S C20S 1.477(14) . ?
C11S C12S 1.482(18) . ?
C11S C13S 1.496(17) . ?
C14S C16S 1.50(2) . ?
C14S C15S 1.515(16) . ?
C17S C18S 1.48(2) . ?
C17S C19S 1.51(2) . ?
C20S C22S 1.48(2) . ?
C20S C21S 1.50(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
O1A Sm1A O3A 91.6(3) . . ?
O1A Sm1A O2A 71.4(2) . . ?
O3A Sm1A O2A 89.9(2) . . ?
O1A Sm1A O4A 81.0(2) . . ?
O3A Sm1A O4A 72.6(2) . . ?
O2A Sm1A O4A 146.8(2) . . ?
O1A Sm1A O22S 141.4(2) . . ?
O3A Sm1A O22S 77.3(3) . . ?
O2A Sm1A O22S 71.8(2) . . ?
O4A Sm1A O22S 128.2(2) . . ?
O1A Sm1A O21S 84.6(3) . . ?
O3A Sm1A O21S 145.1(3) . . ?
O2A Sm1A O21S 121.1(3) . . ?
O4A Sm1A O21S 72.6(3) . . ?
O22S Sm1A O21S 124.8(3) . . ?
O1A Sm1A O4S 150.1(2) . . ?
O3A Sm1A O4S 92.1(2) . . ?
O2A Sm1A O4S 138.3(2) . . ?
O4A Sm1A O4S 71.9(2) . . ?
O22S Sm1A O4S 68.1(2) . . ?
O21S Sm1A O4S 75.5(3) . . ?
O1A Sm1A O1S 105.5(3) . . ?
O3A Sm1A O1S 148.1(3) . . ?
O2A Sm1A O1S 71.1(3) . . ?
O4A Sm1A O1S 135.8(3) . . ?
O22S Sm1A O1S 72.6(3) . . ?
O21S Sm1A O1S 64.8(3) . . ?
O4S Sm1A O1S 86.2(2) . . ?
N1A O1A Sm1A 139.6(5) . . ?
C15A O2A Sm1A 136.9(6) . . ?
N3A O3A Sm1A 134.4(5) . . ?
C45A O4A Sm1A 134.1(5) . . ?
O1A N1A C1A 112.4(8) . . ?
O1A N1A C14A 111.4(7) . . ?
C1A N1A C14A 111.7(7) . . ?
O1A N1A C11A 108.2(7) . . ?
C1A N1A C11A 111.9(8) . . ?
C14A N1A C11A 100.6(8) . . ?
C15A N2A C21A 123.1(8) . . ?
O3A N3A C5A 111.7(7) . . ?
O3A N3A C44A 111.1(7) . . ?
C5A N3A C44A 110.5(7) . . ?
O3A N3A C41A 106.9(7) . . ?
C5A N3A C41A 115.3(8) . . ?
C44A N3A C41A 100.9(8) . . ?
C45A N4A C51A 122.9(8) . . ?
N1A C1A C2A 115.5(8) . . ?
C1A C2A C3A 111.8(10) . . ?
C4A C3A C2A 113.7(10) . . ?
C3A C4A C5A 113.9(11) . . ?
N3A C5A C4A 114.9(10) . . ?
N1A C11A C12A 103.7(9) . . ?
C11A C12A C13A 106.1(8) . . ?
C14A C13A C12A 102.0(10) . . ?
N1A C14A C13A 104.8(8) . . ?
N1A C14A C15A 111.1(7) . . ?
C13A C14A C15A 117.8(9) . . ?
O2A C15A N2A 125.6(9) . . ?
O2A C15A C14A 119.4(8) . . ?
N2A C15A C14A 115.0(8) . . ?
C26A C21A C22A 124.6(10) . . ?
C26A C21A N2A 120.9(10) . . ?
C22A C21A N2A 114.4(10) . . ?
C23A C22A C21A 113.6(13) . . ?
C23A C22A C27A 121.5(13) . . ?
C21A C22A C27A 124.8(11) . . ?
C24A C23A C22A 123.7(15) . . ?
C23A C24A C25A 121.3(14) . . ?
C26A C25A C24A 118.7(15) . . ?
C21A C26A C25A 118.1(12) . . ?
C21A C26A C30A 121.0(9) . . ?
C25A C26A C30A 120.9(11) . . ?
C22A C27A C28A 110.3(14) . . ?
C22A C27A C29A 112.8(14) . . ?
C28A C27A C29A 110.0(15) . . ?
C26A C30A C32A 113.1(10) . . ?
C26A C30A C31A 111.8(9) . . ?
C32A C30A C31A 108.7(10) . . ?
C42A C41A N3A 104.3(9) . . ?
C41A C42A C43A 106.3(8) . . ?
C44A C43A C42A 104.5(9) . . ?
C45A C44A C43A 118.4(9) . . ?
C45A C44A N3A 113.5(7) . . ?
C43A C44A N3A 102.1(8) . . ?
O4A C45A N4A 121.8(8) . . ?
O4A C45A C44A 124.2(8) . . ?
N4A C45A C44A 114.0(7) . . ?
C56A C51A C52A 123.2(9) . . ?
C56A C51A N4A 118.1(8) . . ?
C52A C51A N4A 118.6(9) . . ?
C53A C52A C51A 117.7(11) . . ?
C53A C52A C57A 120.0(11) . . ?
C51A C52A C57A 122.3(9) . . ?
C52A C53A C54A 122.3(12) . . ?
C53A C54A C55A 119.2(11) . . ?
C54A C55A C56A 122.8(12) . . ?
C51A C56A C55A 114.8(10) . . ?
C51A C56A C60A 122.8(9) . . ?
C55A C56A C60A 122.4(11) . . ?
C59A C57A C52A 112.4(11) . . ?
C59A C57A C58A 107.9(10) . . ?
C52A C57A C58A 110.7(9) . . ?
C56A C60A C61A 117.3(12) . . ?
C56A C60A C62A 109.3(12) . . ?
C61A C60A C62A 108.3(11) . . ?
O1B Sm1B O3B 90.5(3) . . ?
O1B Sm1B O2B 71.3(2) . . ?
O3B Sm1B O2B 80.0(3) . . ?
O1B Sm1B O4B 84.6(2) . . ?
O3B Sm1B O4B 71.7(2) . . ?
O2B Sm1B O4B 142.5(3) . . ?
O1B Sm1B O23S 80.8(3) . . ?
O3B Sm1B O23S 143.9(3) . . ?
O2B Sm1B O23S 128.4(3) . . ?
O4B Sm1B O23S 72.6(2) . . ?
O1B Sm1B O24S 144.6(3) . . ?
O3B Sm1B O24S 82.5(3) . . ?
O2B Sm1B O24S 73.3(2) . . ?
O4B Sm1B O24S 125.0(3) . . ?
O23S Sm1B O24S 123.5(3) . . ?
O1B Sm1B O13S 98.9(3) . . ?
O3B Sm1B O13S 147.1(3) . . ?
O2B Sm1B O13S 73.5(3) . . ?
O4B Sm1B O13S 140.2(2) . . ?
O23S Sm1B O13S 69.0(2) . . ?
O24S Sm1B O13S 71.6(3) . . ?
O1B Sm1B O16S 149.1(2) . . ?
O3B Sm1B O16S 99.9(3) . . ?
O2B Sm1B O16S 139.1(2) . . ?
O4B Sm1B O16S 71.4(2) . . ?
O23S Sm1B O16S 73.6(3) . . ?
O24S Sm1B O16S 66.2(3) . . ?
O13S Sm1B O16S 88.0(2) . . ?
N1B O1B Sm1B 139.2(6) . . ?
C15B O2B Sm1B 137.5(6) . . ?
N3B O3B Sm1B 135.2(6) . . ?
C45B O4B Sm1B 133.3(6) . . ?
O1B N1B C14B 113.3(7) . . ?
O1B N1B C11B 106.8(8) . . ?
C14B N1B C11B 101.5(8) . . ?
O1B N1B C1B 111.0(8) . . ?
C14B N1B C1B 109.1(8) . . ?
C11B N1B C1B 114.9(9) . . ?
C15B N2B C21B 123.9(8) . . ?
O3B N3B C41B 107.7(8) . . ?
O3B N3B C44B 113.2(7) . . ?
C41B N3B C44B 101.1(8) . . ?
O3B N3B C5B 111.6(9) . . ?
C41B N3B C5B 114.2(9) . . ?
C44B N3B C5B 108.8(8) . . ?
C45B N4B C51B 123.3(9) . . ?
N1B C1B C2B 113.1(10) . . ?
C1B C2B C3B 109.8(12) . . ?
C4B C3B C2B 114.6(11) . . ?
C3B C4B C5B 112.7(12) . . ?
C4B C5B N3B 113.8(10) . . ?
N1B C11B C12B 103.5(9) . . ?
C13B C12B C11B 106.8(9) . . ?
C14B C13B C12B 101.6(10) . . ?
N1B C14B C13B 103.4(8) . . ?
N1B C14B C15B 112.4(8) . . ?
C13B C14B C15B 114.6(9) . . ?
O2B C15B N2B 125.3(9) . . ?
O2B C15B C14B 120.4(8) . . ?
N2B C15B C14B 114.3(8) . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B N2B 118.0(7) . . ?
C26B C21B N2B 121.9(7) . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B C27B 118.9(8) . . ?
C23B C22B C27B 121.1(8) . . ?
C24B C23B C22B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B C30B 118.5(8) . . ?
C21B C26B C30B 121.5(8) . . ?
C22B C27B C29B 113.2(17) . . ?
C22B C27B C28B 110.0(16) . . ?
C29B C27B C28B 108.8(18) . . ?
C31B C30B C26B 117.1(12) . . ?
C31B C30B C32B 106.5(13) . . ?
C26B C30B C32B 110.3(10) . . ?
N3B C41B C42B 103.4(9) . . ?
C41B C42B C43B 107.4(9) . . ?
C44B C43B C42B 100.4(9) . . ?
C45B C44B N3B 111.6(8) . . ?
C45B C44B C43B 116.4(8) . . ?
N3B C44B C43B 101.7(8) . . ?
O4B C45B N4B 122.9(9) . . ?
O4B C45B C44B 124.3(9) . . ?
N4B C45B C44B 112.8(9) . . ?
C52B C51B C56B 122.0(11) . . ?
C52B C51B N4B 119.7(11) . . ?
C56B C51B N4B 118.3(12) . . ?
C51B C52B C53B 117.7(12) . . ?
C51B C52B C57B 120.3(11) . . ?
C53B C52B C57B 122.0(13) . . ?
C54B C53B C52B 117.9(16) . . ?
C55B C54B C53B 125.9(16) . . ?
C54B C55B C56B 119.1(15) . . ?
C55B C56B C51B 117.4(14) . . ?
C55B C56B C60B 119.3(13) . . ?
C51B C56B C60B 123.3(12) . . ?
C59B C57B C52B 107.9(15) . . ?
C59B C57B C58B 108.1(14) . . ?
C52B C57B C58B 109.6(15) . . ?
C62Y C60B C61Y 114(3) . . ?
C62X C60B C61X 112(2) . . ?
C62Y C60B C56B 126(4) . . ?
C62X C60B C56B 111(2) . . ?
C61Y C60B C56B 101(3) . . ?
C61X C60B C56B 113.6(19) . . ?
O3S S1S O2S 115.3(5) . . ?
O3S S1S O1S 114.5(5) . . ?
O2S S1S O1S 115.2(5) . . ?
O3S S1S C1S 102.9(5) . . ?
O2S S1S C1S 104.6(5) . . ?
O1S S1S C1S 101.9(5) . . ?
O6S S2S O4S 114.8(4) . . ?
O6S S2S O5S 116.4(5) . . ?
O4S S2S O5S 113.5(4) . . ?
O6S S2S C2S 104.2(5) . . ?
O4S S2S C2S 103.1(5) . . ?
O5S S2S C2S 102.6(5) . . ?
O9S S3S O7S 115.2(8) . . ?
O9S S3S O8S 115.2(8) . . ?
O7S S3S O8S 113.9(7) . . ?
O9S S3S C3S 103.9(12) . . ?
O7S S3S C3S 100.1(9) . . ?
O8S S3S C3S 106.2(11) . . ?
O12S S4S O11S 114.6(7) . . ?
O12S S4S O10S 118.2(5) . . ?
O11S S4S O10S 116.6(6) . . ?
O12S S4S C4SY 100.4(9) . . ?
O11S S4S C4SY 98.9(9) . . ?
O10S S4S C4SY 103.5(9) . . ?
O12S S4S C4SX 104.2(10) . . ?
O11S S4S C4SX 110.4(11) . . ?
O10S S4S C4SX 88.2(10) . . ?
O15S S5S O14S 115.5(5) . . ?
O15S S5S O13S 114.8(5) . . ?
O14S S5S O13S 113.7(5) . . ?
O15S S5S C5S 104.6(5) . . ?
O14S S5S C5S 102.8(6) . . ?
O13S S5S C5S 103.2(5) . . ?
O18S S6S O17S 116.2(6) . . ?
O18S S6S O16S 115.2(5) . . ?
O17S S6S O16S 112.2(5) . . ?
O18S S6S C6S 104.3(6) . . ?
O17S S6S C6S 104.6(6) . . ?
O16S S6S C6S 102.3(5) . . ?
F2S C1S F3S 107.7(10) . . ?
F2S C1S F1S 108.8(10) . . ?
F3S C1S F1S 105.9(9) . . ?
F2S C1S S1S 112.5(8) . . ?
F3S C1S S1S 111.3(9) . . ?
F1S C1S S1S 110.4(8) . . ?
F5S C2S F6S 108.7(9) . . ?
F5S C2S F4S 108.0(8) . . ?
F6S C2S F4S 105.9(10) . . ?
F5S C2S S2S 110.7(8) . . ?
F6S C2S S2S 111.9(7) . . ?
F4S C2S S2S 111.4(8) . . ?
F8S C3S F9S 112(2) . . ?
F8S C3S F7S 107.4(17) . . ?
F9S C3S F7S 111(2) . . ?
F8S C3S S3S 112.4(18) . . ?
F9S C3S S3S 110.3(14) . . ?
F7S C3S S3S 104(2) . . ?
F10X C4SX F11X 105(2) . . ?
F10X C4SX F12X 106(2) . . ?
F11X C4SX F12X 106(2) . . ?
F10X C4SX S4S 114(2) . . ?
F11X C4SX S4S 111(2) . . ?
F12X C4SX S4S 114(2) . . ?
F10Y C4SY F11Y 109.9(19) . . ?
F10Y C4SY F12Y 112.0(17) . . ?
F11Y C4SY F12Y 111.9(17) . . ?
F10Y C4SY S4S 108.1(16) . . ?
F11Y C4SY S4S 108.3(16) . . ?
F12Y C4SY S4S 106.4(17) . . ?
F14S C5S F15S 110.8(11) . . ?
F14S C5S F13S 108.0(10) . . ?
F15S C5S F13S 108.3(10) . . ?
F14S C5S S5S 111.4(8) . . ?
F15S C5S S5S 108.9(8) . . ?
F13S C5S S5S 109.5(9) . . ?
F18S C6S F16S 107.8(12) . . ?
F18S C6S F17S 107.5(11) . . ?
F16S C6S F17S 108.4(11) . . ?
F18S C6S S6S 112.3(9) . . ?
F16S C6S S6S 111.9(9) . . ?
F17S C6S S6S 108.8(9) . . ?
S1S O1S Sm1A 152.5(5) . . ?
S2S O4S Sm1A 143.0(4) . . ?
S5S O13S Sm1B 143.8(4) . . ?
S6S O16S Sm1B 144.3(5) . . ?
C11S O21S Sm1A 142.9(9) . . ?
C14S O22S Sm1A 134.1(6) . . ?
C17S O23S Sm1B 138.6(7) . . ?
C20S O24S Sm1B 134.3(7) . . ?
O21S C11S C12S 110.9(11) . . ?
O21S C11S C13S 113.9(11) . . ?
C12S C11S C13S 113.0(10) . . ?
O22S C14S C16S 110.1(9) . . ?
O22S C14S C15S 108.6(10) . . ?
C16S C14S C15S 113.4(12) . . ?
O23S C17S C18S 107.5(11) . . ?
O23S C17S C19S 110.8(12) . . ?
C18S C17S C19S 113.8(13) . . ?
O24S C20S C22S 109.5(11) . . ?
O24S C20S C21S 109.4(12) . . ?
C22S C20S C21S 114.1(12) . . ?

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
Sm1A O1A N1A C1A 93.4(10) . . . . ?
Sm1A O1A N1A C14A -32.8(12) . . . . ?
Sm1A O1A N1A C11A -142.5(8) . . . . ?
Sm1A O3A N3A C5A 69.5(9) . . . . ?
Sm1A O3A N3A C44A -54.3(10) . . . . ?
Sm1A O3A N3A C41A -163.6(7) . . . . ?
O1A N1A C1A C2A 61.6(11) . . . . ?
C14A N1A C1A C2A -172.3(8) . . . . ?
C11A N1A C1A C2A -60.4(12) . . . . ?
N1A C1A C2A C3A -142.7(10) . . . . ?
C1A C2A C3A C4A 61.3(13) . . . . ?
C2A C3A C4A C5A 57.1(15) . . . . ?
O3A N3A C5A C4A 69.0(10) . . . . ?
C44A N3A C5A C4A -166.8(9) . . . . ?
C41A N3A C5A C4A -53.2(12) . . . . ?
C3A C4A C5A N3A -164.9(10) . . . . ?
O1A N1A C11A C12A 76.0(10) . . . . ?
C1A N1A C11A C12A -159.6(9) . . . . ?
C14A N1A C11A C12A -40.9(10) . . . . ?
N1A C11A C12A C13A 19.5(11) . . . . ?
C11A C12A C13A C14A 9.4(11) . . . . ?
O1A N1A C14A C13A -66.0(9) . . . . ?
C1A N1A C14A C13A 167.4(8) . . . . ?
C11A N1A C14A C13A 48.5(9) . . . . ?
O1A N1A C14A C15A 62.3(9) . . . . ?
C1A N1A C14A C15A -64.3(10) . . . . ?
C11A N1A C14A C15A 176.7(8) . . . . ?
C12A C13A C14A N1A -35.6(10) . . . . ?
C12A C13A C14A C15A -159.7(8) . . . . ?
Sm1A O2A C15A N2A -170.4(7) . . . . ?
Sm1A O2A C15A C14A 10.0(14) . . . . ?
C21A N2A C15A O2A -2.1(16) . . . . ?
C21A N2A C15A C14A 177.6(9) . . . . ?
N1A C14A C15A O2A -54.6(11) . . . . ?
C13A C14A C15A O2A 66.2(12) . . . . ?
N1A C14A C15A N2A 125.8(9) . . . . ?
C13A C14A C15A N2A -113.4(10) . . . . ?
C15A N2A C21A C26A 75.6(13) . . . . ?
C15A N2A C21A C22A -108.2(11) . . . . ?
C26A C21A C22A C23A -1.5(16) . . . . ?
N2A C21A C22A C23A -177.5(10) . . . . ?
C26A C21A C22A C27A -179.0(11) . . . . ?
N2A C21A C22A C27A 5.0(16) . . . . ?
C21A C22A C23A C24A 4(2) . . . . ?
C27A C22A C23A C24A -178.8(14) . . . . ?
C22A C23A C24A C25A -3(2) . . . . ?
C23A C24A C25A C26A 1(2) . . . . ?
C22A C21A C26A C25A -0.9(15) . . . . ?
N2A C21A C26A C25A 174.9(9) . . . . ?
C22A C21A C26A C30A -179.2(9) . . . . ?
N2A C21A C26A C30A -3.4(13) . . . . ?
C24A C25A C26A C21A 1.4(16) . . . . ?
C24A C25A C26A C30A 179.8(10) . . . . ?
C23A C22A C27A C28A 75.5(19) . . . . ?
C21A C22A C27A C28A -107.2(17) . . . . ?
C23A C22A C27A C29A -48.0(19) . . . . ?
C21A C22A C27A C29A 129.2(15) . . . . ?
C21A C26A C30A C32A -160.6(9) . . . . ?
C25A C26A C30A C32A 21.1(13) . . . . ?
C21A C26A C30A C31A 76.4(11) . . . . ?
C25A C26A C30A C31A -101.9(11) . . . . ?
O3A N3A C41A C42A 75.3(10) . . . . ?
C5A N3A C41A C42A -160.0(9) . . . . ?
C44A N3A C41A C42A -41.0(10) . . . . ?
N3A C41A C42A C43A 19.9(11) . . . . ?
C41A C42A C43A C44A 9.1(12) . . . . ?
C42A C43A C44A C45A -159.7(9) . . . . ?
C42A C43A C44A N3A -34.4(10) . . . . ?
O3A N3A C44A C45A 61.9(10) . . . . ?
C5A N3A C44A C45A -62.6(10) . . . . ?
C41A N3A C44A C45A 175.0(8) . . . . ?
O3A N3A C44A C43A -66.6(9) . . . . ?
C5A N3A C44A C43A 168.9(8) . . . . ?
C41A N3A C44A C43A 46.4(9) . . . . ?
Sm1A O4A C45A N4A 163.9(6) . . . . ?
Sm1A O4A C45A C44A -16.1(13) . . . . ?
C51A N4A C45A O4A -4.7(13) . . . . ?
C51A N4A C45A C44A 175.4(8) . . . . ?
C43A C44A C45A O4A 88.5(11) . . . . ?
N3A C44A C45A O4A -31.2(13) . . . . ?
C43A C44A C45A N4A -91.6(10) . . . . ?
N3A C44A C45A N4A 148.8(8) . . . . ?
C45A N4A C51A C56A -99.4(11) . . . . ?
C45A N4A C51A C52A 80.3(12) . . . . ?
C56A C51A C52A C53A 0.8(16) . . . . ?
N4A C51A C52A C53A -178.9(9) . . . . ?
C56A C51A C52A C57A -178.4(10) . . . . ?
N4A C51A C52A C57A 2.0(15) . . . . ?
C51A C52A C53A C54A -1.3(18) . . . . ?
C57A C52A C53A C54A 178.0(12) . . . . ?
C52A C53A C54A C55A 2(2) . . . . ?
C53A C54A C55A C56A -2(2) . . . . ?
C52A C51A C56A C55A -0.9(16) . . . . ?
N4A C51A C56A C55A 178.8(10) . . . . ?
C52A C51A C56A C60A 179.0(11) . . . . ?
N4A C51A C56A C60A -1.3(16) . . . . ?
C54A C55A C56A C51A 1.5(19) . . . . ?
C54A C55A C56A C60A -178.5(14) . . . . ?
C53A C52A C57A C59A -50.1(15) . . . . ?
C51A C52A C57A C59A 129.1(12) . . . . ?
C53A C52A C57A C58A 70.7(13) . . . . ?
C51A C52A C57A C58A -110.1(11) . . . . ?
C51A C56A C60A C61A 150.2(11) . . . . ?
C55A C56A C60A C61A -29.8(18) . . . . ?
C51A C56A C60A C62A -86.0(14) . . . . ?
C55A C56A C60A C62A 93.9(15) . . . . ?
Sm1B O1B N1B C14B -34.8(13) . . . . ?
Sm1B O1B N1B C11B -145.7(9) . . . . ?
Sm1B O1B N1B C1B 88.3(11) . . . . ?
Sm1B O3B N3B C41B -153.4(8) . . . . ?
Sm1B O3B N3B C44B -42.6(13) . . . . ?
Sm1B O3B N3B C5B 80.6(11) . . . . ?
O1B N1B C1B C2B 60.2(11) . . . . ?
C14B N1B C1B C2B -174.4(9) . . . . ?
C11B N1B C1B C2B -61.2(12) . . . . ?
N1B C1B C2B C3B -151.7(10) . . . . ?
C1B C2B C3B C4B 62.2(15) . . . . ?
C2B C3B C4B C5B 59.2(17) . . . . ?
C3B C4B C5B N3B -153.2(11) . . . . ?
O3B N3B C5B C4B 65.9(12) . . . . ?
C41B N3B C5B C4B -56.4(13) . . . . ?
C44B N3B C5B C4B -168.5(9) . . . . ?
O1B N1B C11B C12B 80.3(10) . . . . ?
C14B N1B C11B C12B -38.5(10) . . . . ?
C1B N1B C11B C12B -156.0(9) . . . . ?
N1B C11B C12B C13B 14.5(12) . . . . ?
C11B C12B C13B C14B 14.7(12) . . . . ?
O1B N1B C14B C13B -64.9(10) . . . . ?
C11B N1B C14B C13B 49.2(10) . . . . ?
C1B N1B C14B C13B 170.9(9) . . . . ?
O1B N1B C14B C15B 59.1(11) . . . . ?
C11B N1B C14B C15B 173.3(8) . . . . ?
C1B N1B C14B C15B -65.0(10) . . . . ?
C12B C13B C14B N1B -39.1(10) . . . . ?
C12B C13B C14B C15B -161.7(9) . . . . ?
Sm1B O2B C15B N2B -177.1(8) . . . . ?
Sm1B O2B C15B C14B 1.5(16) . . . . ?
C21B N2B C15B O2B -2.2(17) . . . . ?
C21B N2B C15B C14B 179.2(9) . . . . ?
N1B C14B C15B O2B -46.0(13) . . . . ?
C13B C14B C15B O2B 71.6(13) . . . . ?
N1B C14B C15B N2B 132.7(9) . . . . ?
C13B C14B C15B N2B -109.7(10) . . . . ?
C15B N2B C21B C22B -110.2(10) . . . . ?
C15B N2B C21B C26B 74.3(11) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
N2B C21B C22B C23B -175.6(7) . . . . ?
C26B C21B C22B C27B -180.0(10) . . . . ?
N2B C21B C22B C27B 4.4(10) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C27B C22B C23B C24B 180.0(10) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C24B C25B C26B C30B 179.5(8) . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
N2B C21B C26B C25B 175.5(8) . . . . ?
C22B C21B C26B C30B -179.5(8) . . . . ?
N2B C21B C26B C30B -4.0(10) . . . . ?
C21B C22B C27B C29B 91.7(13) . . . . ?
C23B C22B C27B C29B -88.3(13) . . . . ?
C21B C22B C27B C28B -146.3(14) . . . . ?
C23B C22B C27B C28B 33.7(18) . . . . ?
C25B C26B C30B C31B 13.5(13) . . . . ?
C21B C26B C30B C31B -167.0(9) . . . . ?
C25B C26B C30B C32B -108.5(10) . . . . ?
C21B C26B C30B C32B 71.0(12) . . . . ?
O3B N3B C41B C42B 76.4(10) . . . . ?
C44B N3B C41B C42B -42.5(10) . . . . ?
C5B N3B C41B C42B -159.1(9) . . . . ?
N3B C41B C42B C43B 17.8(11) . . . . ?
C41B C42B C43B C44B 13.1(11) . . . . ?
O3B N3B C44B C45B 61.5(11) . . . . ?
C41B N3B C44B C45B 176.4(8) . . . . ?
C5B N3B C44B C45B -63.1(10) . . . . ?
O3B N3B C44B C43B -63.3(10) . . . . ?
C41B N3B C44B C43B 51.6(9) . . . . ?
C5B N3B C44B C43B 172.1(8) . . . . ?
C42B C43B C44B C45B -160.4(9) . . . . ?
C42B C43B C44B N3B -38.8(9) . . . . ?
Sm1B O4B C45B N4B 163.5(7) . . . . ?
Sm1B O4B C45B C44B -19.4(14) . . . . ?
C51B N4B C45B O4B -2.7(16) . . . . ?
C51B N4B C45B C44B 180.0(10) . . . . ?
N3B C44B C45B O4B -34.0(13) . . . . ?
C43B C44B C45B O4B 82.2(12) . . . . ?
N3B C44B C45B N4B 143.3(9) . . . . ?
C43B C44B C45B N4B -100.5(10) . . . . ?
C45B N4B C51B C52B -105.6(13) . . . . ?
C45B N4B C51B C56B 74.8(14) . . . . ?
C56B C51B C52B C53B -2.2(19) . . . . ?
N4B C51B C52B C53B 178.2(11) . . . . ?
C56B C51B C52B C57B 176.0(13) . . . . ?
N4B C51B C52B C57B -3.5(18) . . . . ?
C51B C52B C53B C54B 4(2) . . . . ?
C57B C52B C53B C54B -174.1(16) . . . . ?
C52B C53B C54B C55B -5(3) . . . . ?
C53B C54B C55B C56B 3(3) . . . . ?
C54B C55B C56B C51B 0(2) . . . . ?
C54B C55B C56B C60B 176.8(15) . . . . ?
C52B C51B C56B C55B 0.5(19) . . . . ?
N4B C51B C56B C55B 180.0(12) . . . . ?
C52B C51B C56B C60B -176.7(12) . . . . ?
N4B C51B C56B C60B 2.8(18) . . . . ?
C51B C52B C57B C59B -101.8(14) . . . . ?
C53B C52B C57B C59B 76.4(18) . . . . ?
C51B C52B C57B C58B 140.7(14) . . . . ?
C53B C52B C57B C58B -41(2) . . . . ?
C55B C56B C60B C62Y 37(4) . . . . ?
C51B C56B C60B C62Y -146(4) . . . . ?
C55B C56B C60B C62X 61(2) . . . . ?
C51B C56B C60B C62X -121(2) . . . . ?
C55B C56B C60B C61Y -94(3) . . . . ?
C51B C56B C60B C61Y 84(3) . . . . ?
C55B C56B C60B C61X -66(3) . . . . ?
C51B C56B C60B C61X 111(2) . . . . ?
O3S S1S C1S F2S 64.8(10) . . . . ?
O2S S1S C1S F2S -174.4(9) . . . . ?
O1S S1S C1S F2S -54.1(10) . . . . ?
O3S S1S C1S F3S -56.3(10) . . . . ?
O2S S1S C1S F3S 64.5(10) . . . . ?
O1S S1S C1S F3S -175.1(9) . . . . ?
O3S S1S C1S F1S -173.5(7) . . . . ?
O2S S1S C1S F1S -52.7(9) . . . . ?
O1S S1S C1S F1S 67.6(9) . . . . ?
O6S S2S C2S F5S -61.2(9) . . . . ?
O4S S2S C2S F5S 178.7(7) . . . . ?
O5S S2S C2S F5S 60.5(9) . . . . ?
O6S S2S C2S F6S 60.3(9) . . . . ?
O4S S2S C2S F6S -59.8(9) . . . . ?
O5S S2S C2S F6S -178.0(8) . . . . ?
O6S S2S C2S F4S 178.6(7) . . . . ?
O4S S2S C2S F4S 58.4(8) . . . . ?
O5S S2S C2S F4S -59.7(8) . . . . ?
O9S S3S C3S F8S 52.9(17) . . . . ?
O7S S3S C3S F8S -66.4(16) . . . . ?
O8S S3S C3S F8S 174.9(14) . . . . ?
O9S S3S C3S F9S 178.4(16) . . . . ?
O7S S3S C3S F9S 59.1(18) . . . . ?
O8S S3S C3S F9S -59.6(18) . . . . ?
O9S S3S C3S F7S -62.7(16) . . . . ?
O7S S3S C3S F7S 177.9(13) . . . . ?
O8S S3S C3S F7S 59.2(15) . . . . ?
O12S S4S C4SX F10X 177.1(14) . . . . ?
O11S S4S C4SX F10X -59.4(17) . . . . ?
O10S S4S C4SX F10X 58.4(15) . . . . ?
O12S S4S C4SX F11X 58.7(16) . . . . ?
O11S S4S C4SX F11X -177.8(13) . . . . ?
O10S S4S C4SX F11X -60.0(15) . . . . ?
O12S S4S C4SX F12X -61.3(16) . . . . ?
O11S S4S C4SX F12X 62.3(17) . . . . ?
O10S S4S C4SX F12X -180.0(15) . . . . ?
O12S S4S C4SY F10Y 175.9(12) . . . . ?
O11S S4S C4SY F10Y -66.9(13) . . . . ?
O10S S4S C4SY F10Y 53.3(13) . . . . ?
O12S S4S C4SY F11Y 56.8(13) . . . . ?
O11S S4S C4SY F11Y 174.0(12) . . . . ?
O10S S4S C4SY F11Y -65.7(13) . . . . ?
O12S S4S C4SY F12Y -63.7(12) . . . . ?
O11S S4S C4SY F12Y 53.5(13) . . . . ?
O10S S4S C4SY F12Y 173.8(11) . . . . ?
O15S S5S C5S F14S -177.3(8) . . . . ?
O14S S5S C5S F14S -56.2(9) . . . . ?
O13S S5S C5S F14S 62.3(9) . . . . ?
O15S S5S C5S F15S -54.8(10) . . . . ?
O14S S5S C5S F15S 66.2(10) . . . . ?
O13S S5S C5S F15S -175.3(9) . . . . ?
O15S S5S C5S F13S 63.4(9) . . . . ?
O14S S5S C5S F13S -175.6(8) . . . . ?
O13S S5S C5S F13S -57.0(9) . . . . ?
O18S S6S C6S F18S -176.7(9) . . . . ?
O17S S6S C6S F18S -54.2(11) . . . . ?
O16S S6S C6S F18S 63.0(11) . . . . ?
O18S S6S C6S F16S 61.9(10) . . . . ?
O17S S6S C6S F16S -175.6(9) . . . . ?
O16S S6S C6S F16S -58.4(10) . . . . ?
O18S S6S C6S F17S -57.8(11) . . . . ?
O17S S6S C6S F17S 64.7(11) . . . . ?
O16S S6S C6S F17S -178.2(9) . . . . ?
O3S S1S O1S Sm1A 96.4(13) . . . . ?
O2S S1S O1S Sm1A -40.7(14) . . . . ?
C1S S1S O1S Sm1A -153.2(12) . . . . ?
O6S S2S O4S Sm1A 113.2(7) . . . . ?
O5S S2S O4S Sm1A -24.0(8) . . . . ?
C2S S2S O4S Sm1A -134.2(7) . . . . ?
O15S S5S O13S Sm1B 112.3(7) . . . . ?
O14S S5S O13S Sm1B -24.0(9) . . . . ?
C5S S5S O13S Sm1B -134.6(8) . . . . ?
O18S S6S O16S Sm1B 113.0(8) . . . . ?
O17S S6S O16S Sm1B -23.0(10) . . . . ?
C6S S6S O16S Sm1B -134.5(8) . . . . ?
Sm1A O21S C11S C12S 116.1(13) . . . . ?
Sm1A O21S C11S C13S -115.0(13) . . . . ?
Sm1A O22S C14S C16S 111.7(11) . . . . ?
Sm1A O22S C14S C15S -123.7(10) . . . . ?
Sm1B O23S C17S C18S -105.1(13) . . . . ?
Sm1B O23S C17S C19S 129.9(11) . . . . ?
Sm1B O24S C20S C22S -92.3(13) . . . . ?
Sm1B O24S C20S C21S 142.0(12) . . . . ?

_refine_diff_density_max         1.575
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.094




####################################################################### 
# 
# 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_ktf011
_database_code_depnum_ccdc_archive 'CCDC 2053510'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-01-02 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_ktf011              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE: This alert may arise from the highly disordered 2,6-diisopropylphenylamine on
 the terminal aniline group compared to the central rigid core. This response may also
 apply to PLAT090, PLAT220, PLAT222 and PLAT234.
;
_vrf_PLAT420_ktf011              
;
PROBLEM: D-H Without Acceptor       O23S     --H23O     .     Please Check 
RESPONSE: Attempts to model the significant number of solvent ethanol molecules within the
 asymmetric unit were not satisfactory. SQUEEZE was used to deal with the electron density
 attributed to the solvent. As a result, the hydrogen atom for the hydroxyl group was
 placed in the idealized position.
;
_vrf_PLAT910_ktf011              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: This alert is accountable for the reflection (-1 0 2)
 blocked by the beamstop. Omitting this reflection caused a
 significant decrease in the number of FCF reflections below
 Theta(Min).
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H58 N4 O4 Sm, 3(C F3 O3 S), 2(C2 H5 O)'
_chemical_formula_sum            'C88 H136 F18 N8 O30 S6 Sm2'
_chemical_formula_weight         2621.10

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   13.6883(9)
_cell_length_b                   20.9229(13)
_cell_length_c                   21.4877(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.980(2)
_cell_angle_gamma                90
_cell_volume                     5971.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    148(2)
_cell_measurement_reflns_used    9577
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.48

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             2684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6972
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      148(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            268014
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.381
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             21553
_reflns_number_gt                20675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          Twin,SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+1.3101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 9611 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.0089(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         21553
_refine_ls_number_parameters     1461
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0495
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1A Sm 0.50812(2) 0.64308(2) 0.52099(2) 0.01842(5) Uani 1 1 d . . . . .
O1A O 0.46159(18) 0.56635(12) 0.58411(11) 0.0215(5) Uani 1 1 d . . . . .
O2A O 0.34784(18) 0.59823(12) 0.46168(11) 0.0246(6) Uani 1 1 d . . . . .
O3A O 0.56707(18) 0.56642(11) 0.46532(11) 0.0222(5) Uani 1 1 d . . . . .
O4A O 0.67080(18) 0.60659(12) 0.58438(11) 0.0239(5) Uani 1 1 d . . . . .
N1A N 0.3863(2) 0.52173(15) 0.58148(14) 0.0219(6) Uani 1 1 d . . . . .
N2A N 0.1940(2) 0.55222(18) 0.43563(15) 0.0315(8) Uani 1 1 d D . . . .
H2A H 0.141(3) 0.534(2) 0.447(2) 0.047 Uiso 1 1 d D U . . .
N3A N 0.6243(2) 0.51199(15) 0.48562(15) 0.0224(7) Uani 1 1 d . . . . .
N4A N 0.8249(2) 0.56474(16) 0.62096(15) 0.0269(7) Uani 1 1 d D . . . .
H4A H 0.876(3) 0.5402(19) 0.617(2) 0.040 Uiso 1 1 d D U . . .
C1A C 0.4138(3) 0.4567(2) 0.55803(18) 0.0275(8) Uani 1 1 d . . . . .
H1AA H 0.458016 0.433858 0.594533 0.033 Uiso 1 1 calc R U . . .
H1AB H 0.351562 0.431179 0.543609 0.033 Uiso 1 1 calc R U . . .
C2A C 0.4667(3) 0.4603(2) 0.50360(18) 0.0268(8) Uani 1 1 d . . . . .
H2AA H 0.437838 0.495772 0.474428 0.032 Uiso 1 1 calc R U . . .
H2AB H 0.455505 0.420036 0.478707 0.032 Uiso 1 1 calc R U . . .
C3A C 0.5796(3) 0.47110(17) 0.52928(17) 0.0240(8) Uani 1 1 d . . . . .
H3AA H 0.591547 0.491819 0.571880 0.029 Uiso 1 1 calc R U . . .
H3AB H 0.614192 0.429198 0.534997 0.029 Uiso 1 1 calc R U . . .
C11A C 0.3682(3) 0.5157(2) 0.64749(17) 0.0270(8) Uani 1 1 d . . . . .
H11A H 0.432601 0.512170 0.680300 0.032 Uiso 1 1 calc R U . . .
H11B H 0.326373 0.477693 0.650397 0.032 Uiso 1 1 calc R U . . .
C12A C 0.3132(3) 0.5768(2) 0.65631(18) 0.0340(10) Uani 1 1 d . . . . .
H12A H 0.361025 0.609386 0.679197 0.041 Uiso 1 1 calc R U . . .
H12B H 0.262191 0.568451 0.681074 0.041 Uiso 1 1 calc R U . . .
C13A C 0.2626(3) 0.59941(19) 0.58817(18) 0.0290(9) Uani 1 1 d . . . . .
H13A H 0.189246 0.604908 0.582920 0.035 Uiso 1 1 calc R U . . .
H13B H 0.291716 0.640498 0.578542 0.035 Uiso 1 1 calc R U . . .
C14A C 0.2840(3) 0.54663(18) 0.54470(17) 0.0238(8) Uani 1 1 d . . . . .
H14A H 0.233220 0.511932 0.542966 0.029 Uiso 1 1 calc R U . . .
C15A C 0.2801(3) 0.56784(17) 0.47691(17) 0.0226(8) Uani 1 1 d . . . . .
C21A C 0.1718(3) 0.5713(2) 0.36852(18) 0.0320(9) Uani 1 1 d . . . . .
C22A C 0.1274(4) 0.6301(3) 0.3516(2) 0.0517(14) Uani 1 1 d D . . . .
C23A C 0.1059(4) 0.6466(3) 0.2867(2) 0.0570(13) Uani 1 1 d . . . . .
H23A H 0.075596 0.686725 0.273377 0.068 Uiso 1 1 calc R U . . .
C24A C 0.1274(4) 0.6062(3) 0.2420(2) 0.0486(13) Uani 1 1 d . . . . .
H24A H 0.110567 0.618014 0.198009 0.058 Uiso 1 1 calc R U . . .
C25A C 0.1739(3) 0.5478(2) 0.26053(19) 0.0398(11) Uani 1 1 d . . . . .
H25A H 0.190532 0.520460 0.229300 0.048 Uiso 1 1 calc R U . . .
C26A C 0.1963(3) 0.5291(2) 0.32496(19) 0.0340(9) Uani 1 1 d . . . . .
C27X C 0.1148(10) 0.6832(6) 0.3982(6) 0.029(4) Uani 0.49(4) 1 d D . P A 1
H27X H 0.163532 0.673418 0.439885 0.034 Uiso 0.49(4) 1 calc R U P A 1
C28X C 0.0122(13) 0.6775(9) 0.4102(10) 0.062(5) Uani 0.49(4) 1 d D . P A 1
H28A H -0.038533 0.687897 0.370857 0.092 Uiso 0.49(4) 1 calc R U P A 1
H28B H 0.006000 0.707219 0.444306 0.092 Uiso 0.49(4) 1 calc R U P A 1
H28C H 0.001713 0.633685 0.423325 0.092 Uiso 0.49(4) 1 calc R U P A 1
C29X C 0.1360(13) 0.7522(7) 0.3814(7) 0.054(4) Uani 0.49(4) 1 d D . P A 1
H29A H 0.201064 0.754162 0.369970 0.081 Uiso 0.49(4) 1 calc R U P A 1
H29B H 0.137751 0.779871 0.418436 0.081 Uiso 0.49(4) 1 calc R U P A 1
H29C H 0.082726 0.766716 0.344963 0.081 Uiso 0.49(4) 1 calc R U P A 1
C27Y C 0.079(2) 0.6597(15) 0.4030(8) 0.086(7) Uani 0.51(4) 1 d D . P A 2
H27Y H 0.109435 0.640447 0.445875 0.103 Uiso 0.51(4) 1 calc R U P A 2
C28Y C -0.031(3) 0.6578(18) 0.3911(18) 0.137(11) Uani 0.51(4) 1 d D . P A 2
H28D H -0.061358 0.675439 0.348546 0.205 Uiso 0.51(4) 1 calc R U P A 2
H28E H -0.052845 0.683309 0.423751 0.205 Uiso 0.51(4) 1 calc R U P A 2
H28F H -0.053510 0.613510 0.393194 0.205 Uiso 0.51(4) 1 calc R U P A 2
C29Y C 0.113(2) 0.7267(17) 0.4015(16) 0.137(11) Uani 0.51(4) 1 d D . P A 2
H29D H 0.187069 0.727992 0.414237 0.205 Uiso 0.51(4) 1 calc R U P A 2
H29E H 0.085915 0.752657 0.431228 0.205 Uiso 0.51(4) 1 calc R U P A 2
H29F H 0.090011 0.743758 0.357931 0.205 Uiso 0.51(4) 1 calc R U P A 2
C30A C 0.2478(3) 0.4649(2) 0.34417(19) 0.0403(10) Uani 1 1 d . . . . .
H30A H 0.260922 0.461287 0.391881 0.048 Uiso 1 1 calc R U . . .
C31A C 0.3479(4) 0.4613(3) 0.3269(2) 0.0582(13) Uani 1 1 d . . . . .
H31A H 0.390639 0.496780 0.347257 0.087 Uiso 1 1 calc R U . . .
H31B H 0.337521 0.464223 0.280229 0.087 Uiso 1 1 calc R U . . .
H31C H 0.380744 0.420650 0.341951 0.087 Uiso 1 1 calc R U . . .
C32A C 0.1806(5) 0.4092(3) 0.3155(3) 0.0685(16) Uani 1 1 d . . . . .
H32A H 0.215505 0.368884 0.329492 0.103 Uiso 1 1 calc R U . . .
H32B H 0.165008 0.411874 0.268615 0.103 Uiso 1 1 calc R U . . .
H32C H 0.118014 0.410925 0.329955 0.103 Uiso 1 1 calc R U . . .
C41A C 0.6384(3) 0.47873(18) 0.42635(18) 0.0276(9) Uani 1 1 d . . . . .
H41A H 0.573960 0.475649 0.393509 0.033 Uiso 1 1 calc R U . . .
H41B H 0.666131 0.435221 0.436540 0.033 Uiso 1 1 calc R U . . .
C42A C 0.7131(3) 0.5214(2) 0.4033(2) 0.0343(10) Uani 1 1 d . . . . .
H42A H 0.677239 0.550844 0.369406 0.041 Uiso 1 1 calc R U . . .
H42B H 0.760618 0.495188 0.385962 0.041 Uiso 1 1 calc R U . . .
C43A C 0.7699(3) 0.5593(2) 0.46293(18) 0.0288(9) Uani 1 1 d . . . . .
H43A H 0.843664 0.553854 0.470065 0.035 Uiso 1 1 calc R U . . .
H43B H 0.753462 0.605373 0.458297 0.035 Uiso 1 1 calc R U . . .
C44A C 0.7316(3) 0.52962(17) 0.51797(17) 0.0228(8) Uani 1 1 d . . . . .
H44A H 0.770031 0.489251 0.531475 0.027 Uiso 1 1 calc R U . . .
C45A C 0.7387(3) 0.57043(17) 0.57682(17) 0.0216(8) Uani 1 1 d . . . . .
C51A C 0.8453(3) 0.5990(2) 0.68025(18) 0.0331(10) Uani 1 1 d . . . . .
C52A C 0.8890(3) 0.6599(2) 0.6821(2) 0.0357(11) Uani 1 1 d . . . . .
C53A C 0.9061(4) 0.6931(3) 0.7409(2) 0.0587(16) Uani 1 1 d . . . . .
H53A H 0.936390 0.734178 0.744866 0.070 Uiso 1 1 calc R U . . .
C54A C 0.8784(4) 0.6653(4) 0.7936(2) 0.074(2) Uani 1 1 d . . . . .
H54A H 0.889209 0.688309 0.832834 0.089 Uiso 1 1 calc R U . . .
C55A C 0.8365(4) 0.6061(4) 0.7895(2) 0.076(2) Uani 1 1 d . . . . .
H55A H 0.818724 0.588486 0.825995 0.091 Uiso 1 1 calc R U . . .
C56A C 0.8190(3) 0.5710(3) 0.7334(2) 0.0551(15) Uani 1 1 d D . . . .
C57A C 0.9179(3) 0.6869(2) 0.6237(2) 0.0380(10) Uani 1 1 d . . . . .
H57A H 0.863389 0.674459 0.585628 0.046 Uiso 1 1 calc R U . . .
C58A C 1.0146(3) 0.6573(2) 0.6145(2) 0.0434(11) Uani 1 1 d . . . . .
H58A H 1.006391 0.610874 0.610177 0.065 Uiso 1 1 calc R U . . .
H58B H 1.069837 0.667115 0.651716 0.065 Uiso 1 1 calc R U . . .
H58C H 1.030107 0.674825 0.575693 0.065 Uiso 1 1 calc R U . . .
C59A C 0.9265(5) 0.7596(2) 0.6223(3) 0.0729(19) Uani 1 1 d . . . . .
H59A H 0.862826 0.778791 0.625910 0.109 Uiso 1 1 calc R U . . .
H59B H 0.941235 0.772781 0.581734 0.109 Uiso 1 1 calc R U . . .
H59C H 0.980867 0.773751 0.658159 0.109 Uiso 1 1 calc R U . . .
C60X C 0.7773(11) 0.5028(7) 0.7296(10) 0.078(2) Uani 0.63(3) 1 d D . P B 1
H60X H 0.786158 0.485276 0.688040 0.093 Uiso 0.63(3) 1 calc R U P B 1
C61X C 0.6615(9) 0.4975(11) 0.7257(6) 0.078(2) Uani 0.63(3) 1 d D . P B 1
H61A H 0.648081 0.512371 0.766099 0.117 Uiso 0.63(3) 1 calc R U P B 1
H61B H 0.640260 0.452823 0.718406 0.117 Uiso 0.63(3) 1 calc R U P B 1
H61C H 0.624044 0.523899 0.690289 0.117 Uiso 0.63(3) 1 calc R U P B 1
C62X C 0.8318(9) 0.4567(9) 0.7804(7) 0.078(2) Uani 0.63(3) 1 d D . P B 1
H62A H 0.904354 0.458958 0.783438 0.117 Uiso 0.63(3) 1 calc R U P B 1
H62B H 0.807863 0.413156 0.768773 0.117 Uiso 0.63(3) 1 calc R U P B 1
H62C H 0.818644 0.468086 0.821828 0.117 Uiso 0.63(3) 1 calc R U P B 1
C60Y C 0.7655(17) 0.5087(12) 0.7303(15) 0.078(2) Uani 0.37(3) 1 d D . P B 2
H60Y H 0.766342 0.481757 0.692046 0.093 Uiso 0.37(3) 1 calc R U P B 2
C61Y C 0.6562(15) 0.5301(17) 0.7369(11) 0.078(2) Uani 0.37(3) 1 d D . P B 2
H61D H 0.662829 0.556803 0.775135 0.117 Uiso 0.37(3) 1 calc R U P B 2
H61E H 0.616231 0.492047 0.740739 0.117 Uiso 0.37(3) 1 calc R U P B 2
H61F H 0.622440 0.554442 0.698790 0.117 Uiso 0.37(3) 1 calc R U P B 2
C62Y C 0.8137(17) 0.4777(15) 0.7962(11) 0.078(2) Uani 0.37(3) 1 d D . P B 2
H62D H 0.887241 0.479353 0.803970 0.117 Uiso 0.37(3) 1 calc R U P B 2
H62E H 0.791978 0.433036 0.796019 0.117 Uiso 0.37(3) 1 calc R U P B 2
H62F H 0.792430 0.501028 0.830201 0.117 Uiso 0.37(3) 1 calc R U P B 2
Sm1B Sm 0.49187(2) 0.45524(2) 0.02282(2) 0.01938(5) Uani 1 1 d . . . . .
O1B O 0.52298(19) 0.39171(12) -0.05740(12) 0.0231(5) Uani 1 1 d . . . . .
O2B O 0.64485(19) 0.39384(12) 0.06367(12) 0.0248(6) Uani 1 1 d . . . . .
O3B O 0.42686(18) 0.36728(12) 0.06279(11) 0.0207(5) Uani 1 1 d . . . . .
O4B O 0.31929(18) 0.44156(12) -0.03859(12) 0.0262(6) Uani 1 1 d . . . . .
N1B N 0.5639(2) 0.33022(15) -0.05528(14) 0.0228(6) Uani 1 1 d . . . . .
N2B N 0.7841(2) 0.33363(16) 0.08074(15) 0.0268(7) Uani 1 1 d D . . . .
H2B H 0.811(3) 0.3050(18) 0.0613(19) 0.040 Uiso 1 1 d D U . . .
N3B N 0.3395(2) 0.33095(15) 0.05090(14) 0.0212(6) Uani 1 1 d . . . . .
N4B N 0.1603(2) 0.40586(15) -0.07733(15) 0.0230(7) Uani 1 1 d D . . . .
H4B H 0.115(3) 0.3811(19) -0.067(2) 0.035 Uiso 1 1 d D U . . .
C1B C 0.5106(3) 0.28386(18) -0.02168(17) 0.0255(8) Uani 1 1 d . . . . .
H1BA H 0.529724 0.292841 0.024930 0.031 Uiso 1 1 calc R U . . .
H1BB H 0.533423 0.240022 -0.028230 0.031 Uiso 1 1 calc R U . . .
C2B C 0.3958(3) 0.28663(18) -0.04494(17) 0.0262(8) Uani 1 1 d . . . . .
H2BA H 0.375606 0.329437 -0.063189 0.031 Uiso 1 1 calc R U . . .
H2BB H 0.373135 0.254651 -0.079354 0.031 Uiso 1 1 calc R U . . .
C3B C 0.3449(3) 0.27353(18) 0.00914(18) 0.0267(9) Uani 1 1 d . . . . .
H3BA H 0.275680 0.258029 -0.009512 0.032 Uiso 1 1 calc R U . . .
H3BB H 0.381911 0.238937 0.036396 0.032 Uiso 1 1 calc R U . . .
C11B C 0.5624(3) 0.3121(2) -0.12354(17) 0.0312(9) Uani 1 1 d . . . . .
H11G H 0.497260 0.323721 -0.152908 0.037 Uiso 1 1 calc R U . . .
H11H H 0.573753 0.265707 -0.127160 0.037 Uiso 1 1 calc R U . . .
C12B C 0.6483(4) 0.3506(2) -0.1388(2) 0.0442(12) Uani 1 1 d . . . . .
H12I H 0.622044 0.389017 -0.164253 0.053 Uiso 1 1 calc R U . . .
H12J H 0.685829 0.324327 -0.163613 0.053 Uiso 1 1 calc R U . . .
C13B C 0.7177(3) 0.3699(2) -0.0731(2) 0.0341(10) Uani 1 1 d . . . . .
H13G H 0.788716 0.358434 -0.070694 0.041 Uiso 1 1 calc R U . . .
H13H H 0.713423 0.416340 -0.065305 0.041 Uiso 1 1 calc R U . . .
C14B C 0.6758(3) 0.33111(19) -0.02522(17) 0.0241(8) Uani 1 1 d . . . . .
H14H H 0.701878 0.286412 -0.024483 0.029 Uiso 1 1 calc R U . . .
C15B C 0.6990(3) 0.35630(17) 0.04374(18) 0.0229(8) Uani 1 1 d . . . . .
C21B C 0.8156(3) 0.3484(2) 0.14850(18) 0.0277(9) Uani 1 1 d . . . . .
C22B C 0.7939(3) 0.3033(2) 0.19173(19) 0.0323(9) Uani 1 1 d . . . . .
C23B C 0.8217(3) 0.3187(2) 0.2567(2) 0.0400(11) Uani 1 1 d . . . . .
H23B H 0.807758 0.289626 0.287359 0.048 Uiso 1 1 calc R U . . .
C24B C 0.8693(4) 0.3758(3) 0.2770(2) 0.0442(11) Uani 1 1 d . . . . .
H24B H 0.887429 0.385587 0.321461 0.053 Uiso 1 1 calc R U . . .
C25B C 0.8909(3) 0.4190(2) 0.2335(2) 0.0408(11) Uani 1 1 d . . . . .
H25B H 0.924090 0.457885 0.248482 0.049 Uiso 1 1 calc R U . . .
C26B C 0.8645(3) 0.4060(2) 0.1681(2) 0.0321(9) Uani 1 1 d . . . . .
C27B C 0.7392(3) 0.2414(2) 0.1698(2) 0.0370(10) Uani 1 1 d . . . . .
H27B H 0.750753 0.230644 0.126831 0.044 Uiso 1 1 calc R U . . .
C28B C 0.6264(4) 0.2482(2) 0.1620(2) 0.0483(12) Uani 1 1 d . . . . .
H28G H 0.601391 0.284152 0.133305 0.072 Uiso 1 1 calc R U . . .
H28H H 0.612314 0.256013 0.203909 0.072 Uiso 1 1 calc R U . . .
H28I H 0.592614 0.208805 0.143558 0.072 Uiso 1 1 calc R U . . .
C29B C 0.7809(4) 0.1861(2) 0.2153(2) 0.0495(12) Uani 1 1 d . . . . .
H29G H 0.854108 0.183660 0.221203 0.074 Uiso 1 1 calc R U . . .
H29H H 0.750250 0.145846 0.196895 0.074 Uiso 1 1 calc R U . . .
H29I H 0.765152 0.193317 0.256854 0.074 Uiso 1 1 calc R U . . .
C30B C 0.8918(3) 0.4519(3) 0.1202(2) 0.0407(10) Uani 1 1 d . . . . .
H30B H 0.839163 0.448411 0.079027 0.049 Uiso 1 1 calc R U . . .
C31B C 0.8976(5) 0.5212(3) 0.1418(3) 0.0700(17) Uani 1 1 d . . . . .
H31D H 0.833710 0.533636 0.151246 0.105 Uiso 1 1 calc R U . . .
H31E H 0.910516 0.548461 0.107531 0.105 Uiso 1 1 calc R U . . .
H31F H 0.952327 0.526216 0.180370 0.105 Uiso 1 1 calc R U . . .
C32B C 0.9930(4) 0.4311(3) 0.1077(3) 0.0644(17) Uani 1 1 d . . . . .
H32D H 0.988337 0.386698 0.092928 0.097 Uiso 1 1 calc R U . . .
H32E H 1.045911 0.434786 0.147479 0.097 Uiso 1 1 calc R U . . .
H32F H 1.009415 0.458745 0.074829 0.097 Uiso 1 1 calc R U . . .
C41B C 0.3242(3) 0.3092(2) 0.11513(18) 0.0296(9) Uani 1 1 d . . . . .
H41C H 0.388340 0.294134 0.143340 0.036 Uiso 1 1 calc R U . . .
H41D H 0.274154 0.274201 0.109577 0.036 Uiso 1 1 calc R U . . .
C42B C 0.2857(4) 0.3690(2) 0.1432(2) 0.0394(11) Uani 1 1 d . . . . .
H42C H 0.230539 0.357785 0.163774 0.047 Uiso 1 1 calc R U . . .
H42D H 0.340664 0.389457 0.175595 0.047 Uiso 1 1 calc R U . . .
C43B C 0.2475(3) 0.4137(2) 0.08623(19) 0.0316(9) Uani 1 1 d . . . . .
H43C H 0.178989 0.429443 0.085372 0.038 Uiso 1 1 calc R U . . .
H43D H 0.293037 0.450840 0.088161 0.038 Uiso 1 1 calc R U . . .
C44B C 0.2469(3) 0.37262(18) 0.02790(17) 0.0226(8) Uani 1 1 d . . . . .
H44B H 0.185954 0.344617 0.019638 0.027 Uiso 1 1 calc R U . . .
C45B C 0.2466(3) 0.40927(17) -0.03266(17) 0.0216(8) Uani 1 1 d . . . . .
C51B C 0.1396(3) 0.44100(18) -0.13712(17) 0.0234(9) Uani 1 1 d . . . . .
C52B C 0.1439(3) 0.4085(2) -0.19281(19) 0.0332(9) Uani 1 1 d . . . . .
C53B C 0.1191(3) 0.4426(2) -0.25022(19) 0.0394(11) Uani 1 1 d . . . . .
H53B H 0.121151 0.421909 -0.289231 0.047 Uiso 1 1 calc R U . . .
C54B C 0.0918(3) 0.5062(2) -0.2510(2) 0.0378(10) Uani 1 1 d . . . . .
H54B H 0.075002 0.528653 -0.290559 0.045 Uiso 1 1 calc R U . . .
C55B C 0.0884(3) 0.5374(2) -0.19529(18) 0.0318(9) Uani 1 1 d . . . . .
H55B H 0.068637 0.581038 -0.197028 0.038 Uiso 1 1 calc R U . . .
C56B C 0.1135(3) 0.50613(19) -0.13625(18) 0.0246(8) Uani 1 1 d . . . . .
C57B C 0.1734(4) 0.3386(2) -0.1937(2) 0.0493(12) Uani 1 1 d . . . . .
H57B H 0.193911 0.323754 -0.148136 0.059 Uiso 1 1 calc R U . . .
C58B C 0.2648(5) 0.3310(3) -0.2225(3) 0.089(2) Uani 1 1 d . . . . .
H58D H 0.290921 0.287338 -0.215140 0.134 Uiso 1 1 calc R U . . .
H58E H 0.317272 0.361396 -0.202070 0.134 Uiso 1 1 calc R U . . .
H58F H 0.244649 0.339431 -0.268690 0.134 Uiso 1 1 calc R U . . .
C59B C 0.0835(6) 0.2992(3) -0.2272(3) 0.093(2) Uani 1 1 d . . . . .
H59D H 0.028199 0.305900 -0.206194 0.139 Uiso 1 1 calc R U . . .
H59E H 0.101949 0.253848 -0.224836 0.139 Uiso 1 1 calc R U . . .
H59F H 0.061997 0.312282 -0.272209 0.139 Uiso 1 1 calc R U . . .
C60B C 0.1109(3) 0.53967(19) -0.07399(18) 0.0291(9) Uani 1 1 d . . . . .
H60B H 0.169767 0.524033 -0.040256 0.035 Uiso 1 1 calc R U . . .
C61B C 0.1203(3) 0.6127(2) -0.0778(2) 0.0392(10) Uani 1 1 d . . . . .
H61G H 0.181054 0.623401 -0.092152 0.059 Uiso 1 1 calc R U . . .
H61H H 0.124768 0.631341 -0.035421 0.059 Uiso 1 1 calc R U . . .
H61I H 0.061050 0.629810 -0.108418 0.059 Uiso 1 1 calc R U . . .
C62B C 0.0156(3) 0.5225(2) -0.0525(2) 0.0409(11) Uani 1 1 d . . . . .
H62G H 0.008800 0.475882 -0.051515 0.061 Uiso 1 1 calc R U . . .
H62H H -0.043165 0.540703 -0.082557 0.061 Uiso 1 1 calc R U . . .
H62I H 0.020222 0.539805 -0.009473 0.061 Uiso 1 1 calc R U . . .
S1S S 0.64437(8) 0.78672(5) 0.48480(5) 0.0290(2) Uani 1 1 d . . . . .
S2S S 0.36563(8) 0.79326(5) 0.53867(5) 0.0287(2) Uani 1 1 d . . . . .
S3S S 1.03684(7) 0.47006(4) 0.55069(5) 0.0263(2) Uani 1 1 d . . . . .
S4S S -0.00278(7) 0.27663(5) -0.00587(5) 0.0296(2) Uani 1 1 d . . . . .
S5S S 0.65074(8) 0.59907(5) 0.01361(5) 0.0319(2) Uani 1 1 d . . . . .
S6S S 0.38817(7) 0.61514(5) 0.06608(5) 0.0282(2) Uani 1 1 d . . . . .
C1S C 0.7317(4) 0.7690(2) 0.4348(2) 0.0444(11) Uani 1 1 d . . . . .
C2S C 0.2783(4) 0.7856(2) 0.5905(2) 0.0383(11) Uani 1 1 d . . . . .
C3S C 1.0076(5) 0.3999(3) 0.5007(3) 0.0615(15) Uani 1 1 d . . . . .
C4S C 0.0040(4) 0.2167(2) -0.0664(3) 0.0485(12) Uani 1 1 d . . . . .
C5S C 0.7333(4) 0.5823(2) -0.0397(2) 0.0448(12) Uani 1 1 d . . . . .
C6S C 0.2989(4) 0.6068(2) 0.1167(2) 0.0412(11) Uani 1 1 d . . . . .
F1S F 0.8182(2) 0.74605(15) 0.46960(16) 0.0618(8) Uani 1 1 d . . . . .
F2S F 0.7509(3) 0.82171(17) 0.40544(15) 0.0730(10) Uani 1 1 d . . . . .
F3S F 0.6923(3) 0.72659(17) 0.39000(16) 0.0687(10) Uani 1 1 d . . . . .
F4S F 0.3172(2) 0.74876(13) 0.64108(13) 0.0496(7) Uani 1 1 d . . . . .
F5S F 0.2591(2) 0.84243(12) 0.61182(13) 0.0509(7) Uani 1 1 d . . . . .
F6S F 0.1919(2) 0.75906(14) 0.55967(15) 0.0554(7) Uani 1 1 d . . . . .
F7S F 1.0789(4) 0.3913(2) 0.4688(2) 0.1055(15) Uani 1 1 d . . . . .
F8S F 0.9200(3) 0.4051(2) 0.4602(2) 0.1114(16) Uani 1 1 d . . . . .
F9S F 1.0068(3) 0.34815(17) 0.5358(2) 0.0970(13) Uani 1 1 d . . . . .
F10S F 0.0907(2) 0.22305(16) -0.08393(15) 0.0646(8) Uani 1 1 d . . . . .
F11S F -0.0700(3) 0.22442(18) -0.11823(16) 0.0765(10) Uani 1 1 d . . . . .
F12S F -0.0012(3) 0.15820(13) -0.04516(19) 0.0761(10) Uani 1 1 d . . . . .
F13S F 0.7657(2) 0.63645(15) -0.05968(16) 0.0688(9) Uani 1 1 d . . . . .
F14S F 0.8123(2) 0.54809(17) -0.01063(17) 0.0695(10) Uani 1 1 d . . . . .
F15S F 0.6844(3) 0.54946(15) -0.09055(15) 0.0625(9) Uani 1 1 d . . . . .
F16S F 0.21415(19) 0.57960(14) 0.08579(14) 0.0513(7) Uani 1 1 d . . . . .
F17S F 0.3383(2) 0.57183(18) 0.16807(14) 0.0693(9) Uani 1 1 d . . . . .
F18S F 0.2772(3) 0.66421(15) 0.13670(18) 0.0810(11) Uani 1 1 d . . . . .
O1S O 0.6335(2) 0.72449(13) 0.51302(13) 0.0321(6) Uani 1 1 d . . . . .
O2S O 0.5542(2) 0.80728(14) 0.43898(15) 0.0407(7) Uani 1 1 d . . . . .
O3S O 0.6946(2) 0.83395(14) 0.52882(14) 0.0384(7) Uani 1 1 d . . . . .
O4S O 0.3789(2) 0.72740(12) 0.52033(13) 0.0292(6) Uani 1 1 d . . . . .
O5S O 0.4541(2) 0.82004(14) 0.58078(15) 0.0399(7) Uani 1 1 d . . . . .
O6S O 0.3134(2) 0.83343(14) 0.48771(14) 0.0398(7) Uani 1 1 d . . . . .
O7S O 1.1316(2) 0.45619(18) 0.59389(13) 0.0438(7) Uani 1 1 d . . . . .
O8S O 0.9530(2) 0.47562(15) 0.57976(15) 0.0461(8) Uani 1 1 d . . . . .
O9S O 1.0401(2) 0.51849(15) 0.50368(14) 0.0387(7) Uani 1 1 d . . . . .
O10S O 0.0834(2) 0.26287(16) 0.04502(15) 0.0437(7) Uani 1 1 d . . . . .
O11S O 0.0032(2) 0.33612(15) -0.03922(15) 0.0397(7) Uani 1 1 d . . . . .
O12S O -0.0992(2) 0.26488(14) 0.00768(15) 0.0385(7) Uani 1 1 d . . . . .
O13S O 0.6276(2) 0.53523(13) 0.03337(14) 0.0327(6) Uani 1 1 d . . . . .
O14S O 0.5659(2) 0.63035(13) -0.02792(15) 0.0403(7) Uani 1 1 d . . . . .
O15S O 0.7102(2) 0.63723(14) 0.06376(14) 0.0417(7) Uani 1 1 d . . . . .
O16S O 0.4040(2) 0.54951(14) 0.05159(16) 0.0410(8) Uani 1 1 d . . . . .
O17S O 0.4737(2) 0.64550(18) 0.10792(15) 0.0509(8) Uani 1 1 d D . . . .
O18S O 0.3376(2) 0.65337(15) 0.01350(15) 0.0441(8) Uani 1 1 d . . . . .
O21S O 0.5444(2) 0.70258(14) 0.62457(13) 0.0338(7) Uani 1 1 d D . . . .
H21O H 0.526(4) 0.7371(16) 0.610(2) 0.051 Uiso 1 1 d D U . . .
O22S O 0.4662(2) 0.68649(14) 0.41137(13) 0.0328(6) Uani 1 1 d D . . . .
H22O H 0.481(4) 0.7249(14) 0.405(2) 0.049 Uiso 1 1 d D U . . .
O23S O 0.5416(2) 0.47105(14) 0.14044(13) 0.0399(7) Uani 1 1 d D . . . .
H23O H 0.551(3) 0.5121(10) 0.146(2) 0.060 Uiso 1 1 d D U . . .
O24S O 0.4585(2) 0.52333(14) -0.07303(14) 0.0345(7) Uani 1 1 d D . . . .
H24O H 0.484(4) 0.5603(16) -0.062(2) 0.052 Uiso 1 1 d D U . . .
C11X C 0.6135(18) 0.6869(15) 0.6853(7) 0.058(6) Uani 0.44(3) 1 d D . P C 1
H11C H 0.680435 0.704823 0.685501 0.069 Uiso 0.44(3) 1 calc R U P C 1
H11D H 0.620566 0.639806 0.688464 0.069 Uiso 0.44(3) 1 calc R U P C 1
C12X C 0.583(2) 0.710(2) 0.7424(8) 0.094(10) Uani 0.44(3) 1 d D . P C 1
H12C H 0.511734 0.700393 0.738499 0.141 Uiso 0.44(3) 1 calc R U P C 1
H12D H 0.592719 0.756783 0.745892 0.141 Uiso 0.44(3) 1 calc R U P C 1
H12E H 0.623933 0.689700 0.780825 0.141 Uiso 0.44(3) 1 calc R U P C 1
C11Y C 0.6372(9) 0.7163(11) 0.6707(9) 0.054(4) Uani 0.56(3) 1 d D . P C 2
H11E H 0.680041 0.743424 0.650389 0.065 Uiso 0.56(3) 1 calc R U P C 2
H11F H 0.673660 0.675822 0.684117 0.065 Uiso 0.56(3) 1 calc R U P C 2
C12Y C 0.6195(13) 0.7491(11) 0.7273(8) 0.073(6) Uani 0.56(3) 1 d D . P C 2
H12F H 0.604466 0.794215 0.717079 0.110 Uiso 0.56(3) 1 calc R U P C 2
H12G H 0.679872 0.745799 0.762617 0.110 Uiso 0.56(3) 1 calc R U P C 2
H12H H 0.562513 0.729154 0.739964 0.110 Uiso 0.56(3) 1 calc R U P C 2
C13S C 0.4198(6) 0.6618(3) 0.3499(2) 0.0863(19) Uani 1 1 d D . . . .
H13C H 0.350425 0.648197 0.349582 0.104 Uiso 0.673(10) 1 calc R U P D 1
H13D H 0.457404 0.623484 0.341836 0.104 Uiso 0.673(10) 1 calc R U P D 1
H13E H 0.394038 0.618594 0.355927 0.104 Uiso 0.327(10) 1 calc R U P D 2
H13F H 0.360740 0.688937 0.331331 0.104 Uiso 0.327(10) 1 calc R U P D 2
C14X C 0.4157(9) 0.7085(5) 0.2972(4) 0.0863(19) Uani 0.673(10) 1 d D . P D 1
H14B H 0.395217 0.686550 0.255763 0.130 Uiso 0.673(10) 1 calc R U P D 1
H14C H 0.482397 0.727625 0.301474 0.130 Uiso 0.673(10) 1 calc R U P D 1
H14D H 0.366891 0.742125 0.299485 0.130 Uiso 0.673(10) 1 calc R U P D 1
C14Y C 0.4781(16) 0.6569(11) 0.3042(7) 0.0863(19) Uani 0.327(10) 1 d D . P D 2
H14E H 0.438470 0.635896 0.265506 0.130 Uiso 0.327(10) 1 calc R U P D 2
H14F H 0.538696 0.631737 0.322062 0.130 Uiso 0.327(10) 1 calc R U P D 2
H14G H 0.497461 0.699786 0.293208 0.130 Uiso 0.327(10) 1 calc R U P D 2
C15S C 0.5889(4) 0.4255(3) 0.1885(2) 0.0454(12) Uani 1 1 d . . . . .
H15A H 0.662739 0.428033 0.194360 0.054 Uiso 1 1 calc R U . . .
H15B H 0.567326 0.381935 0.173092 0.054 Uiso 1 1 calc R U . . .
C16S C 0.5648(5) 0.4356(4) 0.2512(2) 0.080(2) Uani 1 1 d . . . . .
H16A H 0.492296 0.429945 0.246509 0.119 Uiso 1 1 calc R U . . .
H16B H 0.584304 0.478979 0.266357 0.119 Uiso 1 1 calc R U . . .
H16C H 0.601756 0.404515 0.282203 0.119 Uiso 1 1 calc R U . . .
C17S C 0.3885(4) 0.5211(4) -0.1339(2) 0.0727(15) Uani 1 1 d D . . . .
H17A H 0.322254 0.510669 -0.125545 0.087 Uiso 0.375(9) 1 calc R U P E 1
H17B H 0.383138 0.565192 -0.151025 0.087 Uiso 0.375(9) 1 calc R U P E 1
H17C H 0.356228 0.478434 -0.140549 0.087 Uiso 0.625(9) 1 calc R U P E 2
H17D H 0.335221 0.553521 -0.135792 0.087 Uiso 0.625(9) 1 calc R U P E 2
C18X C 0.3992(12) 0.4822(9) -0.1827(6) 0.0727(15) Uani 0.375(9) 1 d D . P E 1
H18A H 0.353103 0.496051 -0.222708 0.109 Uiso 0.375(9) 1 calc R U P E 1
H18B H 0.383645 0.438113 -0.173201 0.109 Uiso 0.375(9) 1 calc R U P E 1
H18C H 0.468709 0.484627 -0.187137 0.109 Uiso 0.375(9) 1 calc R U P E 1
C18Y C 0.4403(7) 0.5333(6) -0.1827(4) 0.0727(15) Uani 0.625(9) 1 d D . P E 2
H18D H 0.393487 0.528859 -0.224876 0.109 Uiso 0.625(9) 1 calc R U P E 2
H18E H 0.495506 0.502580 -0.178928 0.109 Uiso 0.625(9) 1 calc R U P E 2
H18F H 0.467598 0.576780 -0.177823 0.109 Uiso 0.625(9) 1 calc R U P E 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
Sm1A O3A 2.263(2) . ?
Sm1A O1A 2.289(2) . ?
Sm1A O4A 2.436(2) . ?
Sm1A O2A 2.443(2) . ?
Sm1A O1S 2.453(3) . ?
Sm1A O22S 2.460(3) . ?
Sm1A O21S 2.493(3) . ?
Sm1A O4S 2.496(3) . ?
O1A N1A 1.382(4) . ?
O2A C15A 1.232(4) . ?
O3A N3A 1.391(4) . ?
O4A C45A 1.240(4) . ?
N1A C11A 1.503(4) . ?
N1A C14A 1.523(5) . ?
N1A C1A 1.530(5) . ?
N2A C15A 1.333(5) . ?
N2A C21A 1.456(5) . ?
N3A C41A 1.504(4) . ?
N3A C3A 1.505(4) . ?
N3A C44A 1.511(5) . ?
N4A C45A 1.328(5) . ?
N4A C51A 1.429(5) . ?
C1A C2A 1.519(5) . ?
C2A C3A 1.526(5) . ?
C11A C12A 1.519(6) . ?
C12A C13A 1.535(5) . ?
C13A C14A 1.520(5) . ?
C14A C15A 1.511(5) . ?
C21A C22A 1.382(7) . ?
C21A C26A 1.386(6) . ?
C22A C23A 1.398(7) . ?
C22A C27X 1.532(11) . ?
C22A C27Y 1.552(17) . ?
C23A C24A 1.363(7) . ?
C24A C25A 1.391(7) . ?
C25A C26A 1.400(6) . ?
C26A C30A 1.527(6) . ?
C27X C28X 1.493(14) . ?
C27X C29X 1.533(13) . ?
C27Y C28Y 1.466(17) . ?
C27Y C29Y 1.483(17) . ?
C30A C31A 1.506(6) . ?
C30A C32A 1.519(7) . ?
C41A C42A 1.526(6) . ?
C42A C43A 1.547(6) . ?
C43A C44A 1.536(5) . ?
C44A C45A 1.510(5) . ?
C51A C56A 1.405(6) . ?
C51A C52A 1.405(7) . ?
C52A C53A 1.410(6) . ?
C52A C57A 1.513(6) . ?
C53A C54A 1.404(9) . ?
C54A C55A 1.359(10) . ?
C55A C56A 1.383(8) . ?
C56A C60Y 1.49(2) . ?
C56A C60X 1.532(14) . ?
C57A C58A 1.517(6) . ?
C57A C59A 1.525(7) . ?
C60X C62X 1.512(13) . ?
C60X C61X 1.571(12) . ?
C60Y C62Y 1.55(2) . ?
C60Y C61Y 1.60(2) . ?
Sm1B O1B 2.297(2) . ?
Sm1B O3B 2.299(2) . ?
Sm1B O4B 2.429(2) . ?
Sm1B O2B 2.433(2) . ?
Sm1B O24S 2.455(3) . ?
Sm1B O16S 2.466(3) . ?
Sm1B O13S 2.470(3) . ?
Sm1B O23S 2.476(3) . ?
O1B N1B 1.399(4) . ?
O2B C15B 1.226(4) . ?
O3B N3B 1.388(4) . ?
O4B C45B 1.234(4) . ?
N1B C1B 1.500(5) . ?
N1B C11B 1.510(4) . ?
N1B C14B 1.512(5) . ?
N2B C15B 1.329(5) . ?
N2B C21B 1.449(5) . ?
N3B C3B 1.512(5) . ?
N3B C41B 1.515(4) . ?
N3B C44B 1.519(5) . ?
N4B C45B 1.332(5) . ?
N4B C51B 1.448(5) . ?
C1B C2B 1.530(5) . ?
C2B C3B 1.517(5) . ?
C11B C12B 1.525(6) . ?
C12B C13B 1.554(6) . ?
C13B C14B 1.527(5) . ?
C14B C15B 1.532(5) . ?
C21B C26B 1.394(6) . ?
C21B C22B 1.405(5) . ?
C22B C23B 1.393(6) . ?
C22B C27B 1.515(6) . ?
C23B C24B 1.379(7) . ?
C24B C25B 1.381(7) . ?
C25B C26B 1.392(6) . ?
C26B C30B 1.516(6) . ?
C27B C28B 1.519(6) . ?
C27B C29B 1.533(6) . ?
C30B C31B 1.519(8) . ?
C30B C32B 1.536(7) . ?
C41B C42B 1.538(6) . ?
C42B C43B 1.530(6) . ?
C43B C44B 1.519(5) . ?
C44B C45B 1.509(5) . ?
C51B C52B 1.389(6) . ?
C51B C56B 1.410(6) . ?
C52B C53B 1.394(6) . ?
C52B C57B 1.519(7) . ?
C53B C54B 1.381(7) . ?
C54B C55B 1.374(6) . ?
C55B C56B 1.395(5) . ?
C56B C60B 1.519(5) . ?
C57B C59B 1.512(8) . ?
C57B C58B 1.532(8) . ?
C60B C62B 1.528(6) . ?
C60B C61B 1.537(6) . ?
S1S O3S 1.425(3) . ?
S1S O2S 1.446(3) . ?
S1S O1S 1.459(3) . ?
S1S C1S 1.827(5) . ?
S2S O6S 1.428(3) . ?
S2S O5S 1.439(3) . ?
S2S O4S 1.456(3) . ?
S2S C2S 1.827(4) . ?
S3S O7S 1.430(3) . ?
S3S O8S 1.437(3) . ?
S3S O9S 1.439(3) . ?
S3S C3S 1.807(6) . ?
S4S O10S 1.431(3) . ?
S4S O12S 1.439(3) . ?
S4S O11S 1.448(3) . ?
S4S C4S 1.824(5) . ?
S5S O15S 1.428(3) . ?
S5S O14S 1.440(3) . ?
S5S O13S 1.459(3) . ?
S5S C5S 1.827(4) . ?
S6S O18S 1.420(3) . ?
S6S O16S 1.436(3) . ?
S6S O17S 1.440(3) . ?
S6S C6S 1.830(5) . ?
C1S F3S 1.325(6) . ?
C1S F2S 1.328(6) . ?
C1S F1S 1.328(6) . ?
C2S F5S 1.324(5) . ?
C2S F6S 1.328(5) . ?
C2S F4S 1.334(5) . ?
C3S F8S 1.305(7) . ?
C3S F9S 1.320(8) . ?
C3S F7S 1.333(7) . ?
C4S F12S 1.315(6) . ?
C4S F11S 1.322(6) . ?
C4S F10S 1.336(5) . ?
C5S F14S 1.321(6) . ?
C5S F13S 1.325(5) . ?
C5S F15S 1.327(6) . ?
C6S F16S 1.319(5) . ?
C6S F17S 1.325(6) . ?
C6S F18S 1.333(5) . ?
O21S C11Y 1.438(11) . ?
O21S C11X 1.452(14) . ?
O22S C13S 1.417(6) . ?
O23S C15S 1.439(6) . ?
O24S C17S 1.424(6) . ?
C11X C12X 1.473(16) . ?
C11Y C12Y 1.467(13) . ?
C13S C14Y 1.411(18) . ?
C13S C14X 1.488(10) . ?
C15S C16S 1.476(7) . ?
C17S C18X 1.361(16) . ?
C17S C18Y 1.423(9) . ?

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
O3A Sm1A O1A 90.11(9) . . ?
O3A Sm1A O4A 71.26(8) . . ?
O1A Sm1A O4A 78.25(8) . . ?
O3A Sm1A O2A 80.90(9) . . ?
O1A Sm1A O2A 72.32(8) . . ?
O4A Sm1A O2A 139.10(9) . . ?
O3A Sm1A O1S 96.34(9) . . ?
O1A Sm1A O1S 145.88(9) . . ?
O4A Sm1A O1S 72.32(9) . . ?
O2A Sm1A O1S 141.78(9) . . ?
O3A Sm1A O22S 77.65(9) . . ?
O1A Sm1A O22S 142.41(9) . . ?
O4A Sm1A O22S 128.45(9) . . ?
O2A Sm1A O22S 70.71(9) . . ?
O1S Sm1A O22S 71.47(9) . . ?
O3A Sm1A O21S 143.73(9) . . ?
O1A Sm1A O21S 81.10(9) . . ?
O4A Sm1A O21S 72.50(9) . . ?
O2A Sm1A O21S 128.15(9) . . ?
O1S Sm1A O21S 73.97(10) . . ?
O22S Sm1A O21S 128.36(10) . . ?
O3A Sm1A O4S 147.21(9) . . ?
O1A Sm1A O4S 101.58(9) . . ?
O4A Sm1A O4S 140.88(8) . . ?
O2A Sm1A O4S 73.89(9) . . ?
O1S Sm1A O4S 90.90(9) . . ?
O22S Sm1A O4S 74.48(9) . . ?
O21S Sm1A O4S 68.92(9) . . ?
N1A O1A Sm1A 139.6(2) . . ?
C15A O2A Sm1A 134.3(2) . . ?
N3A O3A Sm1A 131.31(19) . . ?
C45A O4A Sm1A 137.0(2) . . ?
O1A N1A C11A 108.0(3) . . ?
O1A N1A C14A 111.9(3) . . ?
C11A N1A C14A 100.3(3) . . ?
O1A N1A C1A 111.9(3) . . ?
C11A N1A C1A 110.2(3) . . ?
C14A N1A C1A 113.7(3) . . ?
C15A N2A C21A 122.1(3) . . ?
O3A N3A C41A 106.9(3) . . ?
O3A N3A C3A 112.2(3) . . ?
C41A N3A C3A 114.8(3) . . ?
O3A N3A C44A 110.8(3) . . ?
C41A N3A C44A 101.1(3) . . ?
C3A N3A C44A 110.4(3) . . ?
C45A N4A C51A 122.7(3) . . ?
C2A C1A N1A 114.3(3) . . ?
C1A C2A C3A 111.0(3) . . ?
N3A C3A C2A 112.8(3) . . ?
N1A C11A C12A 104.3(3) . . ?
C11A C12A C13A 105.3(3) . . ?
C14A C13A C12A 104.6(3) . . ?
C15A C14A C13A 114.3(3) . . ?
C15A C14A N1A 114.5(3) . . ?
C13A C14A N1A 102.7(3) . . ?
O2A C15A N2A 123.4(3) . . ?
O2A C15A C14A 123.6(3) . . ?
N2A C15A C14A 113.0(3) . . ?
C22A C21A C26A 123.6(4) . . ?
C22A C21A N2A 118.6(4) . . ?
C26A C21A N2A 117.9(4) . . ?
C21A C22A C23A 117.1(4) . . ?
C21A C22A C27X 125.8(6) . . ?
C23A C22A C27X 116.4(7) . . ?
C21A C22A C27Y 113.9(9) . . ?
C23A C22A C27Y 126.1(8) . . ?
C24A C23A C22A 121.4(5) . . ?
C23A C24A C25A 120.3(4) . . ?
C24A C25A C26A 120.3(4) . . ?
C21A C26A C25A 117.3(4) . . ?
C21A C26A C30A 123.3(4) . . ?
C25A C26A C30A 119.4(4) . . ?
C28X C27X C22A 108.3(11) . . ?
C28X C27X C29X 110.8(11) . . ?
C22A C27X C29X 118.1(10) . . ?
C28Y C27Y C29Y 110.1(19) . . ?
C28Y C27Y C22A 117.8(15) . . ?
C29Y C27Y C22A 99.5(16) . . ?
C31A C30A C32A 111.1(4) . . ?
C31A C30A C26A 111.4(4) . . ?
C32A C30A C26A 111.8(4) . . ?
N3A C41A C42A 103.7(3) . . ?
C41A C42A C43A 105.9(3) . . ?
C44A C43A C42A 103.5(3) . . ?
C45A C44A N3A 112.5(3) . . ?
C45A C44A C43A 116.8(3) . . ?
N3A C44A C43A 102.7(3) . . ?
O4A C45A N4A 121.7(3) . . ?
O4A C45A C44A 123.8(3) . . ?
N4A C45A C44A 114.5(3) . . ?
C56A C51A C52A 123.1(4) . . ?
C56A C51A N4A 118.8(4) . . ?
C52A C51A N4A 118.1(4) . . ?
C51A C52A C53A 116.7(5) . . ?
C51A C52A C57A 120.6(4) . . ?
C53A C52A C57A 122.7(5) . . ?
C54A C53A C52A 120.1(6) . . ?
C55A C54A C53A 121.1(5) . . ?
C54A C55A C56A 121.5(6) . . ?
C55A C56A C51A 117.6(6) . . ?
C55A C56A C60Y 118.9(14) . . ?
C51A C56A C60Y 123.3(14) . . ?
C55A C56A C60X 121.6(9) . . ?
C51A C56A C60X 120.7(9) . . ?
C52A C57A C58A 111.5(4) . . ?
C52A C57A C59A 115.2(4) . . ?
C58A C57A C59A 109.3(4) . . ?
C62X C60X C56A 116.4(12) . . ?
C62X C60X C61X 108.0(10) . . ?
C56A C60X C61X 115.3(12) . . ?
C56A C60Y C62Y 103.3(18) . . ?
C56A C60Y C61Y 102.3(18) . . ?
C62Y C60Y C61Y 103.7(19) . . ?
O1B Sm1B O3B 88.61(9) . . ?
O1B Sm1B O4B 81.74(9) . . ?
O3B Sm1B O4B 72.25(8) . . ?
O1B Sm1B O2B 70.46(9) . . ?
O3B Sm1B O2B 79.61(9) . . ?
O4B Sm1B O2B 140.65(8) . . ?
O1B Sm1B O24S 74.74(9) . . ?
O3B Sm1B O24S 140.14(9) . . ?
O4B Sm1B O24S 69.70(9) . . ?
O2B Sm1B O24S 125.36(9) . . ?
O1B Sm1B O16S 147.28(10) . . ?
O3B Sm1B O16S 106.88(8) . . ?
O4B Sm1B O16S 76.17(10) . . ?
O2B Sm1B O16S 139.61(10) . . ?
O24S Sm1B O16S 75.11(10) . . ?
O1B Sm1B O13S 100.90(9) . . ?
O3B Sm1B O13S 149.16(9) . . ?
O4B Sm1B O13S 137.83(9) . . ?
O2B Sm1B O13S 76.22(9) . . ?
O24S Sm1B O13S 70.56(10) . . ?
O16S Sm1B O13S 80.61(10) . . ?
O1B Sm1B O23S 142.04(9) . . ?
O3B Sm1B O23S 76.20(10) . . ?
O4B Sm1B O23S 124.20(9) . . ?
O2B Sm1B O23S 72.65(9) . . ?
O24S Sm1B O23S 136.77(10) . . ?
O16S Sm1B O23S 70.59(10) . . ?
O13S Sm1B O23S 78.50(10) . . ?
N1B O1B Sm1B 130.76(19) . . ?
C15B O2B Sm1B 138.8(2) . . ?
N3B O3B Sm1B 139.81(19) . . ?
C45B O4B Sm1B 135.3(2) . . ?
O1B N1B C1B 111.9(3) . . ?
O1B N1B C11B 106.7(3) . . ?
C1B N1B C11B 114.3(3) . . ?
O1B N1B C14B 111.0(3) . . ?
C1B N1B C14B 111.3(3) . . ?
C11B N1B C14B 101.1(3) . . ?
C15B N2B C21B 122.0(3) . . ?
O3B N3B C3B 112.4(3) . . ?
O3B N3B C41B 107.4(3) . . ?
C3B N3B C41B 109.8(3) . . ?
O3B N3B C44B 111.1(3) . . ?
C3B N3B C44B 114.8(3) . . ?
C41B N3B C44B 100.4(3) . . ?
C45B N4B C51B 124.1(3) . . ?
N1B C1B C2B 113.5(3) . . ?
C3B C2B C1B 111.6(3) . . ?
N3B C3B C2B 114.1(3) . . ?
N1B C11B C12B 104.3(3) . . ?
C11B C12B C13B 106.0(3) . . ?
C14B C13B C12B 103.1(3) . . ?
N1B C14B C13B 103.1(3) . . ?
N1B C14B C15B 111.7(3) . . ?
C13B C14B C15B 116.4(3) . . ?
O2B C15B N2B 122.4(3) . . ?
O2B C15B C14B 123.8(3) . . ?
N2B C15B C14B 113.8(3) . . ?
C26B C21B C22B 123.0(4) . . ?
C26B C21B N2B 119.5(3) . . ?
C22B C21B N2B 117.5(4) . . ?
C23B C22B C21B 117.2(4) . . ?
C23B C22B C27B 120.3(4) . . ?
C21B C22B C27B 122.5(4) . . ?
C24B C23B C22B 120.7(4) . . ?
C23B C24B C25B 120.9(4) . . ?
C24B C25B C26B 120.7(4) . . ?
C25B C26B C21B 117.5(4) . . ?
C25B C26B C30B 121.1(4) . . ?
C21B C26B C30B 121.4(4) . . ?
C22B C27B C28B 111.6(4) . . ?
C22B C27B C29B 111.6(4) . . ?
C28B C27B C29B 110.8(4) . . ?
C26B C30B C31B 113.6(4) . . ?
C26B C30B C32B 108.7(4) . . ?
C31B C30B C32B 109.8(4) . . ?
N3B C41B C42B 104.4(3) . . ?
C43B C42B C41B 105.5(3) . . ?
C44B C43B C42B 104.3(3) . . ?
C45B C44B C43B 115.0(3) . . ?
C45B C44B N3B 113.6(3) . . ?
C43B C44B N3B 102.6(3) . . ?
O4B C45B N4B 123.5(3) . . ?
O4B C45B C44B 122.2(3) . . ?
N4B C45B C44B 114.3(3) . . ?
C52B C51B C56B 123.2(4) . . ?
C52B C51B N4B 118.4(3) . . ?
C56B C51B N4B 118.3(3) . . ?
C51B C52B C53B 117.4(4) . . ?
C51B C52B C57B 123.2(4) . . ?
C53B C52B C57B 119.4(4) . . ?
C54B C53B C52B 120.7(4) . . ?
C55B C54B C53B 120.9(4) . . ?
C54B C55B C56B 121.1(4) . . ?
C55B C56B C51B 116.7(4) . . ?
C55B C56B C60B 122.1(4) . . ?
C51B C56B C60B 121.2(3) . . ?
C59B C57B C52B 110.0(5) . . ?
C59B C57B C58B 113.7(5) . . ?
C52B C57B C58B 110.5(5) . . ?
C56B C60B C62B 111.2(3) . . ?
C56B C60B C61B 113.1(3) . . ?
C62B C60B C61B 109.8(4) . . ?
O3S S1S O2S 116.20(18) . . ?
O3S S1S O1S 115.11(18) . . ?
O2S S1S O1S 113.09(17) . . ?
O3S S1S C1S 104.5(2) . . ?
O2S S1S C1S 103.4(2) . . ?
O1S S1S C1S 102.2(2) . . ?
O6S S2S O5S 116.28(19) . . ?
O6S S2S O4S 114.93(18) . . ?
O5S S2S O4S 113.43(18) . . ?
O6S S2S C2S 103.8(2) . . ?
O5S S2S C2S 103.1(2) . . ?
O4S S2S C2S 102.93(18) . . ?
O7S S3S O8S 115.35(18) . . ?
O7S S3S O9S 114.92(18) . . ?
O8S S3S O9S 114.30(18) . . ?
O7S S3S C3S 104.9(3) . . ?
O8S S3S C3S 103.8(3) . . ?
O9S S3S C3S 101.2(3) . . ?
O10S S4S O12S 115.96(19) . . ?
O10S S4S O11S 114.62(19) . . ?
O12S S4S O11S 114.26(18) . . ?
O10S S4S C4S 103.4(2) . . ?
O12S S4S C4S 103.5(2) . . ?
O11S S4S C4S 102.6(2) . . ?
O15S S5S O14S 116.20(18) . . ?
O15S S5S O13S 114.61(18) . . ?
O14S S5S O13S 113.40(17) . . ?
O15S S5S C5S 104.7(2) . . ?
O14S S5S C5S 103.1(2) . . ?
O13S S5S C5S 102.56(19) . . ?
O18S S6S O16S 115.8(2) . . ?
O18S S6S O17S 114.5(2) . . ?
O16S S6S O17S 114.5(2) . . ?
O18S S6S C6S 105.1(2) . . ?
O16S S6S C6S 101.24(19) . . ?
O17S S6S C6S 103.3(2) . . ?
F3S C1S F2S 107.7(4) . . ?
F3S C1S F1S 108.5(4) . . ?
F2S C1S F1S 108.4(4) . . ?
F3S C1S S1S 110.7(3) . . ?
F2S C1S S1S 110.1(4) . . ?
F1S C1S S1S 111.3(3) . . ?
F5S C2S F6S 108.7(4) . . ?
F5S C2S F4S 108.0(4) . . ?
F6S C2S F4S 107.3(4) . . ?
F5S C2S S2S 110.2(3) . . ?
F6S C2S S2S 111.6(3) . . ?
F4S C2S S2S 110.9(3) . . ?
F8S C3S F9S 108.5(5) . . ?
F8S C3S F7S 109.7(6) . . ?
F9S C3S F7S 106.9(5) . . ?
F8S C3S S3S 111.4(4) . . ?
F9S C3S S3S 111.0(5) . . ?
F7S C3S S3S 109.2(4) . . ?
F12S C4S F11S 108.1(4) . . ?
F12S C4S F10S 108.4(4) . . ?
F11S C4S F10S 107.6(4) . . ?
F12S C4S S4S 112.1(4) . . ?
F11S C4S S4S 110.9(4) . . ?
F10S C4S S4S 109.6(3) . . ?
F14S C5S F13S 108.5(4) . . ?
F14S C5S F15S 107.5(4) . . ?
F13S C5S F15S 108.5(4) . . ?
F14S C5S S5S 111.6(3) . . ?
F13S C5S S5S 110.2(3) . . ?
F15S C5S S5S 110.5(3) . . ?
F16S C6S F17S 108.2(4) . . ?
F16S C6S F18S 108.3(4) . . ?
F17S C6S F18S 107.9(4) . . ?
F16S C6S S6S 111.9(3) . . ?
F17S C6S S6S 110.6(3) . . ?
F18S C6S S6S 109.8(3) . . ?
S1S O1S Sm1A 142.38(17) . . ?
S2S O4S Sm1A 143.27(17) . . ?
S5S O13S Sm1B 143.58(17) . . ?
S6S O16S Sm1B 158.05(19) . . ?
C11Y O21S Sm1A 131.8(5) . . ?
C11X O21S Sm1A 129.4(8) . . ?
C13S O22S Sm1A 134.9(3) . . ?
C15S O23S Sm1B 127.6(2) . . ?
C17S O24S Sm1B 134.4(3) . . ?
O21S C11X C12X 114.8(14) . . ?
O21S C11Y C12Y 111.7(9) . . ?
C14Y C13S O22S 118.3(9) . . ?
O22S C13S C14X 113.4(6) . . ?
O23S C15S C16S 113.5(4) . . ?
C18X C17S O24S 123.6(8) . . ?
C18Y C17S O24S 109.0(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
Sm1A O1A N1A C11A -146.7(3) . . . . ?
Sm1A O1A N1A C14A -37.2(4) . . . . ?
Sm1A O1A N1A C1A 91.8(4) . . . . ?
Sm1A O3A N3A C41A 178.9(2) . . . . ?
Sm1A O3A N3A C3A 52.2(4) . . . . ?
Sm1A O3A N3A C44A -71.8(3) . . . . ?
O1A N1A C1A C2A -40.3(4) . . . . ?
C11A N1A C1A C2A -160.6(3) . . . . ?
C14A N1A C1A C2A 87.8(4) . . . . ?
N1A C1A C2A C3A 84.0(4) . . . . ?
O3A N3A C3A C2A 47.0(4) . . . . ?
C41A N3A C3A C2A -75.4(4) . . . . ?
C44A N3A C3A C2A 171.1(3) . . . . ?
C1A C2A C3A N3A -145.7(3) . . . . ?
O1A N1A C11A C12A 73.4(3) . . . . ?
C14A N1A C11A C12A -43.8(4) . . . . ?
C1A N1A C11A C12A -164.0(3) . . . . ?
N1A C11A C12A C13A 24.3(4) . . . . ?
C11A C12A C13A C14A 4.9(4) . . . . ?
C12A C13A C14A C15A -156.5(3) . . . . ?
C12A C13A C14A N1A -31.9(4) . . . . ?
O1A N1A C14A C15A 56.9(4) . . . . ?
C11A N1A C14A C15A 171.2(3) . . . . ?
C1A N1A C14A C15A -71.1(4) . . . . ?
O1A N1A C14A C13A -67.6(3) . . . . ?
C11A N1A C14A C13A 46.7(3) . . . . ?
C1A N1A C14A C13A 164.4(3) . . . . ?
Sm1A O2A C15A N2A 174.7(3) . . . . ?
Sm1A O2A C15A C14A -2.9(5) . . . . ?
C21A N2A C15A O2A -1.4(6) . . . . ?
C21A N2A C15A C14A 176.3(4) . . . . ?
C13A C14A C15A O2A 77.1(5) . . . . ?
N1A C14A C15A O2A -41.0(5) . . . . ?
C13A C14A C15A N2A -100.7(4) . . . . ?
N1A C14A C15A N2A 141.2(3) . . . . ?
C15A N2A C21A C22A -87.2(5) . . . . ?
C15A N2A C21A C26A 92.9(5) . . . . ?
C26A C21A C22A C23A 0.7(8) . . . . ?
N2A C21A C22A C23A -179.2(4) . . . . ?
C26A C21A C22A C27X -169.0(9) . . . . ?
N2A C21A C22A C27X 11.1(10) . . . . ?
C26A C21A C22A C27Y 162.7(16) . . . . ?
N2A C21A C22A C27Y -17.1(17) . . . . ?
C21A C22A C23A C24A 0.2(8) . . . . ?
C27X C22A C23A C24A 170.9(8) . . . . ?
C27Y C22A C23A C24A -159.3(19) . . . . ?
C22A C23A C24A C25A -1.5(8) . . . . ?
C23A C24A C25A C26A 1.9(7) . . . . ?
C22A C21A C26A C25A -0.3(6) . . . . ?
N2A C21A C26A C25A 179.6(4) . . . . ?
C22A C21A C26A C30A 178.4(4) . . . . ?
N2A C21A C26A C30A -1.7(6) . . . . ?
C24A C25A C26A C21A -1.0(6) . . . . ?
C24A C25A C26A C30A -179.7(4) . . . . ?
C21A C22A C27X C28X -95.3(11) . . . . ?
C23A C22A C27X C28X 94.9(13) . . . . ?
C21A C22A C27X C29X 137.7(10) . . . . ?
C23A C22A C27X C29X -32.1(13) . . . . ?
C21A C22A C27Y C28Y -104.3(18) . . . . ?
C23A C22A C27Y C28Y 56(3) . . . . ?
C21A C22A C27Y C29Y 136.9(14) . . . . ?
C23A C22A C27Y C29Y -63(3) . . . . ?
C21A C26A C30A C31A -119.3(4) . . . . ?
C25A C26A C30A C31A 59.4(5) . . . . ?
C21A C26A C30A C32A 115.8(5) . . . . ?
C25A C26A C30A C32A -65.6(5) . . . . ?
O3A N3A C41A C42A 72.6(4) . . . . ?
C3A N3A C41A C42A -162.3(3) . . . . ?
C44A N3A C41A C42A -43.5(4) . . . . ?
N3A C41A C42A C43A 22.8(4) . . . . ?
C41A C42A C43A C44A 6.3(4) . . . . ?
O3A N3A C44A C45A 61.0(4) . . . . ?
C41A N3A C44A C45A 174.1(3) . . . . ?
C3A N3A C44A C45A -63.9(4) . . . . ?
O3A N3A C44A C43A -65.4(3) . . . . ?
C41A N3A C44A C43A 47.6(3) . . . . ?
C3A N3A C44A C43A 169.6(3) . . . . ?
C42A C43A C44A C45A -156.6(3) . . . . ?
C42A C43A C44A N3A -33.0(4) . . . . ?
Sm1A O4A C45A N4A 174.2(2) . . . . ?
Sm1A O4A C45A C44A -5.8(5) . . . . ?
C51A N4A C45A O4A 0.6(6) . . . . ?
C51A N4A C45A C44A -179.3(3) . . . . ?
N3A C44A C45A O4A -27.6(5) . . . . ?
C43A C44A C45A O4A 90.7(4) . . . . ?
N3A C44A C45A N4A 152.3(3) . . . . ?
C43A C44A C45A N4A -89.3(4) . . . . ?
C45A N4A C51A C56A 90.0(5) . . . . ?
C45A N4A C51A C52A -88.7(4) . . . . ?
C56A C51A C52A C53A 0.0(6) . . . . ?
N4A C51A C52A C53A 178.6(4) . . . . ?
C56A C51A C52A C57A 178.6(4) . . . . ?
N4A C51A C52A C57A -2.8(6) . . . . ?
C51A C52A C53A C54A -0.9(6) . . . . ?
C57A C52A C53A C54A -179.5(4) . . . . ?
C52A C53A C54A C55A 1.0(8) . . . . ?
C53A C54A C55A C56A -0.3(8) . . . . ?
C54A C55A C56A C51A -0.6(8) . . . . ?
C54A C55A C56A C60Y -175.2(12) . . . . ?
C54A C55A C56A C60X 176.4(8) . . . . ?
C52A C51A C56A C55A 0.8(7) . . . . ?
N4A C51A C56A C55A -177.9(4) . . . . ?
C52A C51A C56A C60Y 175.1(13) . . . . ?
N4A C51A C56A C60Y -3.5(14) . . . . ?
C52A C51A C56A C60X -176.3(8) . . . . ?
N4A C51A C56A C60X 5.0(9) . . . . ?
C51A C52A C57A C58A -76.9(5) . . . . ?
C53A C52A C57A C58A 101.7(5) . . . . ?
C51A C52A C57A C59A 157.8(4) . . . . ?
C53A C52A C57A C59A -23.6(6) . . . . ?
C55A C56A C60X C62X -51.5(16) . . . . ?
C51A C56A C60X C62X 125.4(13) . . . . ?
C55A C56A C60X C61X 76.5(14) . . . . ?
C51A C56A C60X C61X -106.6(13) . . . . ?
C55A C56A C60Y C62Y -42(2) . . . . ?
C51A C56A C60Y C62Y 143.4(15) . . . . ?
C55A C56A C60Y C61Y 65.2(17) . . . . ?
C51A C56A C60Y C61Y -109.1(17) . . . . ?
Sm1B O1B N1B C1B 52.2(4) . . . . ?
Sm1B O1B N1B C11B 177.9(2) . . . . ?
Sm1B O1B N1B C14B -72.8(3) . . . . ?
Sm1B O3B N3B C3B 94.3(4) . . . . ?
Sm1B O3B N3B C41B -144.8(3) . . . . ?
Sm1B O3B N3B C44B -35.9(4) . . . . ?
O1B N1B C1B C2B 48.4(4) . . . . ?
C11B N1B C1B C2B -73.0(4) . . . . ?
C14B N1B C1B C2B 173.2(3) . . . . ?
N1B C1B C2B C3B -145.9(3) . . . . ?
O3B N3B C3B C2B -39.8(4) . . . . ?
C41B N3B C3B C2B -159.3(3) . . . . ?
C44B N3B C3B C2B 88.4(4) . . . . ?
C1B C2B C3B N3B 81.8(4) . . . . ?
O1B N1B C11B C12B 75.1(4) . . . . ?
C1B N1B C11B C12B -160.7(3) . . . . ?
C14B N1B C11B C12B -41.1(4) . . . . ?
N1B C11B C12B C13B 19.4(5) . . . . ?
C11B C12B C13B C14B 9.5(5) . . . . ?
O1B N1B C14B C13B -65.4(3) . . . . ?
C1B N1B C14B C13B 169.3(3) . . . . ?
C11B N1B C14B C13B 47.5(4) . . . . ?
O1B N1B C14B C15B 60.3(4) . . . . ?
C1B N1B C14B C15B -65.0(4) . . . . ?
C11B N1B C14B C15B 173.2(3) . . . . ?
C12B C13B C14B N1B -35.0(4) . . . . ?
C12B C13B C14B C15B -157.6(3) . . . . ?
Sm1B O2B C15B N2B 176.0(2) . . . . ?
Sm1B O2B C15B C14B -4.1(6) . . . . ?
C21B N2B C15B O2B 4.2(6) . . . . ?
C21B N2B C15B C14B -175.8(3) . . . . ?
N1B C14B C15B O2B -27.6(5) . . . . ?
C13B C14B C15B O2B 90.4(4) . . . . ?
N1B C14B C15B N2B 152.3(3) . . . . ?
C13B C14B C15B N2B -89.7(4) . . . . ?
C15B N2B C21B C26B -82.1(5) . . . . ?
C15B N2B C21B C22B 97.3(4) . . . . ?
C26B C21B C22B C23B 1.3(6) . . . . ?
N2B C21B C22B C23B -178.1(4) . . . . ?
C26B C21B C22B C27B 179.0(4) . . . . ?
N2B C21B C22B C27B -0.4(5) . . . . ?
C21B C22B C23B C24B -0.6(6) . . . . ?
C27B C22B C23B C24B -178.3(4) . . . . ?
C22B C23B C24B C25B -0.3(7) . . . . ?
C23B C24B C25B C26B 0.4(7) . . . . ?
C24B C25B C26B C21B 0.3(6) . . . . ?
C24B C25B C26B C30B -177.4(4) . . . . ?
C22B C21B C26B C25B -1.2(6) . . . . ?
N2B C21B C26B C25B 178.3(4) . . . . ?
C22B C21B C26B C30B 176.5(4) . . . . ?
N2B C21B C26B C30B -4.0(6) . . . . ?
C23B C22B C27B C28B 84.9(5) . . . . ?
C21B C22B C27B C28B -92.7(5) . . . . ?
C23B C22B C27B C29B -39.6(5) . . . . ?
C21B C22B C27B C29B 142.8(4) . . . . ?
C25B C26B C30B C31B -29.7(6) . . . . ?
C21B C26B C30B C31B 152.7(4) . . . . ?
C25B C26B C30B C32B 93.0(5) . . . . ?
C21B C26B C30B C32B -84.7(5) . . . . ?
O3B N3B C41B C42B 75.5(4) . . . . ?
C3B N3B C41B C42B -161.9(3) . . . . ?
C44B N3B C41B C42B -40.6(4) . . . . ?
N3B C41B C42B C43B 18.7(4) . . . . ?
C41B C42B C43B C44B 10.8(4) . . . . ?
C42B C43B C44B C45B -160.1(3) . . . . ?
C42B C43B C44B N3B -36.3(4) . . . . ?
O3B N3B C44B C45B 59.0(4) . . . . ?
C3B N3B C44B C45B -69.9(4) . . . . ?
C41B N3B C44B C45B 172.4(3) . . . . ?
O3B N3B C44B C43B -65.8(3) . . . . ?
C3B N3B C44B C43B 165.3(3) . . . . ?
C41B N3B C44B C43B 47.6(3) . . . . ?
Sm1B O4B C45B N4B -173.4(2) . . . . ?
Sm1B O4B C45B C44B 9.6(5) . . . . ?
C51B N4B C45B O4B -2.2(6) . . . . ?
C51B N4B C45B C44B 175.0(3) . . . . ?
C43B C44B C45B O4B 67.5(4) . . . . ?
N3B C44B C45B O4B -50.3(5) . . . . ?
C43B C44B C45B N4B -109.7(4) . . . . ?
N3B C44B C45B N4B 132.5(3) . . . . ?
C45B N4B C51B C52B 103.1(4) . . . . ?
C45B N4B C51B C56B -78.6(5) . . . . ?
C56B C51B C52B C53B -1.1(6) . . . . ?
N4B C51B C52B C53B 177.1(4) . . . . ?
C56B C51B C52B C57B 179.1(4) . . . . ?
N4B C51B C52B C57B -2.7(6) . . . . ?
C51B C52B C53B C54B 0.1(6) . . . . ?
C57B C52B C53B C54B 179.8(4) . . . . ?
C52B C53B C54B C55B 0.1(7) . . . . ?
C53B C54B C55B C56B 0.7(6) . . . . ?
C54B C55B C56B C51B -1.6(6) . . . . ?
C54B C55B C56B C60B 179.7(4) . . . . ?
C52B C51B C56B C55B 1.9(6) . . . . ?
N4B C51B C56B C55B -176.4(3) . . . . ?
C52B C51B C56B C60B -179.4(4) . . . . ?
N4B C51B C56B C60B 2.4(5) . . . . ?
C51B C52B C57B C59B 111.7(5) . . . . ?
C53B C52B C57B C59B -68.1(6) . . . . ?
C51B C52B C57B C58B -122.0(5) . . . . ?
C53B C52B C57B C58B 58.3(6) . . . . ?
C55B C56B C60B C62B 101.2(4) . . . . ?
C51B C56B C60B C62B -77.5(5) . . . . ?
C55B C56B C60B C61B -22.9(5) . . . . ?
C51B C56B C60B C61B 158.5(4) . . . . ?
O3S S1S C1S F3S -178.1(3) . . . . ?
O2S S1S C1S F3S -56.1(4) . . . . ?
O1S S1S C1S F3S 61.6(4) . . . . ?
O3S S1S C1S F2S -59.2(4) . . . . ?
O2S S1S C1S F2S 62.9(4) . . . . ?
O1S S1S C1S F2S -179.5(3) . . . . ?
O3S S1S C1S F1S 61.1(4) . . . . ?
O2S S1S C1S F1S -176.8(3) . . . . ?
O1S S1S C1S F1S -59.2(4) . . . . ?
O6S S2S C2S F5S -60.4(4) . . . . ?
O5S S2S C2S F5S 61.3(4) . . . . ?
O4S S2S C2S F5S 179.5(3) . . . . ?
O6S S2S C2S F6S 60.5(3) . . . . ?
O5S S2S C2S F6S -177.8(3) . . . . ?
O4S S2S C2S F6S -59.6(3) . . . . ?
O6S S2S C2S F4S -180.0(3) . . . . ?
O5S S2S C2S F4S -58.3(3) . . . . ?
O4S S2S C2S F4S 59.9(4) . . . . ?
O7S S3S C3S F8S 177.5(5) . . . . ?
O8S S3S C3S F8S 56.1(5) . . . . ?
O9S S3S C3S F8S -62.7(5) . . . . ?
O7S S3S C3S F9S 56.5(5) . . . . ?
O8S S3S C3S F9S -65.0(5) . . . . ?
O9S S3S C3S F9S 176.3(4) . . . . ?
O7S S3S C3S F7S -61.1(5) . . . . ?
O8S S3S C3S F7S 177.4(4) . . . . ?
O9S S3S C3S F7S 58.7(5) . . . . ?
O10S S4S C4S F12S 61.1(4) . . . . ?
O12S S4S C4S F12S -60.3(4) . . . . ?
O11S S4S C4S F12S -179.4(4) . . . . ?
O10S S4S C4S F11S -178.0(3) . . . . ?
O12S S4S C4S F11S 60.7(4) . . . . ?
O11S S4S C4S F11S -58.5(4) . . . . ?
O10S S4S C4S F10S -59.4(4) . . . . ?
O12S S4S C4S F10S 179.3(4) . . . . ?
O11S S4S C4S F10S 60.1(4) . . . . ?
O15S S5S C5S F14S 63.7(4) . . . . ?
O14S S5S C5S F14S -174.3(3) . . . . ?
O13S S5S C5S F14S -56.3(4) . . . . ?
O15S S5S C5S F13S -56.9(4) . . . . ?
O14S S5S C5S F13S 65.1(4) . . . . ?
O13S S5S C5S F13S -176.9(3) . . . . ?
O15S S5S C5S F15S -176.8(3) . . . . ?
O14S S5S C5S F15S -54.8(4) . . . . ?
O13S S5S C5S F15S 63.2(4) . . . . ?
O18S S6S C6S F16S 59.5(4) . . . . ?
O16S S6S C6S F16S -61.5(4) . . . . ?
O17S S6S C6S F16S 179.8(3) . . . . ?
O18S S6S C6S F17S -179.8(3) . . . . ?
O16S S6S C6S F17S 59.3(4) . . . . ?
O17S S6S C6S F17S -59.5(4) . . . . ?
O18S S6S C6S F18S -60.8(4) . . . . ?
O16S S6S C6S F18S 178.3(4) . . . . ?
O17S S6S C6S F18S 59.5(4) . . . . ?
O3S S1S O1S Sm1A 127.0(3) . . . . ?
O2S S1S O1S Sm1A -9.9(3) . . . . ?
C1S S1S O1S Sm1A -120.4(3) . . . . ?
O6S S2S O4S Sm1A 124.3(3) . . . . ?
O5S S2S O4S Sm1A -12.9(3) . . . . ?
C2S S2S O4S Sm1A -123.5(3) . . . . ?
O15S S5S O13S Sm1B 136.6(3) . . . . ?
O14S S5S O13S Sm1B 0.0(4) . . . . ?
C5S S5S O13S Sm1B -110.5(3) . . . . ?
O18S S6S O16S Sm1B 93.4(6) . . . . ?
O17S S6S O16S Sm1B -43.2(6) . . . . ?
C6S S6S O16S Sm1B -153.6(6) . . . . ?
Sm1A O21S C11X C12X -150.3(15) . . . . ?
Sm1A O21S C11Y C12Y -175.5(9) . . . . ?
Sm1A O22S C13S C14Y -115.2(12) . . . . ?
Sm1A O22S C13S C14X -177.8(6) . . . . ?
Sm1B O23S C15S C16S -151.6(4) . . . . ?
Sm1B O24S C17S C18X -78.4(10) . . . . ?
Sm1B O24S C17S C18Y -134.0(6) . . . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.052


