# Electronic Supplementary Material (ESI) for Environmental Science: Nano.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_d20339
_audit_block_doi                 10.5517/ccdc.csd.cc216bd0
_database_code_depnum_ccdc_archive 'CCDC 1882921'
loop_
_audit_author_name
_audit_author_address
d20339
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H8 O45 Sm4'
_chemical_formula_sum            'C40 H8 O45 Sm4'
_chemical_formula_weight         1809.86

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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3501(9)
_cell_length_b                   13.554(2)
_cell_length_c                   13.9104(19)
_cell_angle_alpha                79.271(4)
_cell_angle_beta                 89.105(4)
_cell_angle_gamma                89.582(4)
_cell_volume                     1361.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.981
_cell_measurement_theta_max      25.201

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    4.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32844
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         25.34
_reflns_number_total             4856
_reflns_number_gt                3955
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0589P)²+215.2927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4856
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.1071
_refine_ls_wR_factor_ref         0.2969
_refine_ls_wR_factor_gt          0.2866
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.080(4) 0.526(2) 0.8225(19) 0.031(6) Uani 1 1 d . . .
C2 C 0.169(3) 0.6080(18) 0.7494(17) 0.023(5) Uani 1 1 d . . .
C3 C 0.057(4) 0.669(2) 0.6815(19) 0.029(6) Uani 1 1 d . . .
H3 H -0.0718 0.6613 0.6861 0.034 Uiso 1 1 calc R . .
C4 C 0.136(3) 0.7405(17) 0.6064(18) 0.022(5) Uani 1 1 d . . .
C5 C -0.001(4) 0.8101(19) 0.542(2) 0.031(6) Uani 1 1 d . . .
C6 C 0.321(4) 0.750(2) 0.597(2) 0.032(6) Uani 1 1 d . . .
C7 C 0.403(3) 0.810(2) 0.505(2) 0.036(7) Uani 1 1 d . . .
C8 C 0.434(4) 0.690(2) 0.665(2) 0.030(6) Uani 1 1 d . . .
H8 H 0.5622 0.6958 0.6592 0.036 Uiso 1 1 calc R . .
C9 C 0.354(3) 0.624(2) 0.743(2) 0.028(6) Uani 1 1 d . . .
C10 C 0.493(4) 0.569(2) 0.814(2) 0.034(6) Uani 1 1 d . . .
C11 C 0.617(4) 0.7068(19) 0.9648(17) 0.028(6) Uani 1 1 d . . .
C12 C 0.683(4) 0.813(2) 0.934(2) 0.033(6) Uani 1 1 d . . .
C13 C 0.695(4) 0.881(2) 0.996(2) 0.037(7) Uani 1 1 d . . .
C14 C 0.661(4) 0.852(2) 1.101(2) 0.039(7) Uani 1 1 d . . .
C15 C 0.754(3) 0.978(2) 0.958(2) 0.028(6) Uani 1 1 d . . .
H15 H 0.7619 1.0258 0.9998 0.034 Uiso 1 1 calc R . .
C16 C 0.800(4) 1.004(2) 0.8631(19) 0.034(6) Uani 1 1 d . . .
C17 C 0.863(4) 1.109(2) 0.827(2) 0.035(6) Uani 1 1 d . . .
C18 C 0.795(4) 0.933(2) 0.802(2) 0.031(6) Uani 1 1 d . . .
C19 C 0.866(4) 0.960(2) 0.694(2) 0.031(6) Uani 1 1 d . . .
C20 C 0.738(3) 0.8391(18) 0.8350(18) 0.020(5) Uani 1 1 d . . .
H20 H 0.7354 0.7911 0.7932 0.024 Uiso 1 1 calc R . .
O1 O 0.057(2) 0.5344(15) 0.9094(12) 0.032(4) Uani 1 1 d . . .
O2 O 0.015(4) 0.4535(18) 0.7933(18) 0.056(6) Uani 1 1 d . . .
O3 O -0.159(2) 0.7843(13) 0.5352(14) 0.030(2) Uani 1 1 d . . .
O4 O 0.055(2) 0.8939(13) 0.5091(14) 0.030(2) Uani 1 1 d . . .
O5 O 0.423(2) 0.7664(13) 0.4343(14) 0.030(2) Uani 1 1 d . . .
O6 O 0.455(2) 0.8993(13) 0.5040(14) 0.030(2) Uani 1 1 d . . .
O7 O 0.662(2) 0.5754(14) 0.7973(14) 0.031(4) Uani 1 1 d . . .
O8 O 0.439(2) 0.5177(13) 0.8971(12) 0.025(4) Uani 1 1 d . . .
O9 O 0.448(2) 0.6929(14) 0.9773(14) 0.032(4) Uani 1 1 d . . .
O10 O 0.736(2) 0.6351(11) 0.9743(13) 0.025(4) Uani 1 1 d . . .
O11 O 0.644(3) 0.7602(16) 1.1418(14) 0.049(6) Uani 1 1 d . . .
O12 O 0.664(4) 0.9245(18) 1.1519(17) 0.056(6) Uani 1 1 d . . .
O13 O 0.943(4) 1.1591(16) 0.8770(16) 0.053(4) Uani 1 1 d . . .
O14 O 0.816(4) 1.1472(16) 0.7337(16) 0.053(4) Uani 1 1 d . . .
O15 O 1.030(2) 0.9820(14) 0.6807(12) 0.028(3) Uani 1 1 d . . .
O16 O 0.750(2) 0.9500(14) 0.6292(12) 0.028(3) Uani 1 1 d . . .
O17 O 0.404(3) 0.9521(16) 0.6871(15) 0.041(5) Uiso 1 1 d . . .
O18 O 0.248(3) 0.8426(17) 0.8536(17) 0.049(6) Uiso 1 1 d . . .
O19 O -0.066(3) 0.3066(14) 0.9884(14) 0.031(4) Uiso 1 1 d . . .
O20 O -0.335(3) 0.3609(16) 0.8284(16) 0.043(5) Uiso 1 1 d . . .
O21 O 0.719(3) 0.8435(15) 1.3398(14) 0.034(4) Uiso 1 1 d . . .
O22 O 0.982(4) 0.688(2) 1.327(2) 0.064(7) Uiso 1 1 d . . .
O23 O -0.409(8) 0.422(4) 0.622(4) 0.066(14) Uiso 0.50 1 d P . .
Sm1 Sm 0.25398(16) 0.54395(11) 1.04359(10) 0.0103(4) Uani 0.88 1 d P . .
Sm2 Sm 0.75716(17) 0.96665(11) 0.45268(12) 0.0103(4) Uani 0.88 1 d P . .
Sm1B Sm 0.221(2) 0.5204(13) 0.9978(14) 0.003(3) Uiso 0.06 1 d P . 2
Sm1A Sm 0.274(2) 0.5857(16) 1.0667(13) 0.004(4) Uiso 0.06 1 d P . 2
Sm2B Sm 0.722(3) 0.9213(16) 0.4253(14) 0.010(4) Uiso 0.06 1 d P . 2
Sm2A Sm 0.772(2) 0.9831(14) 0.4921(17) 0.003(4) Uiso 0.06 1 d P . 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
C1 O2 1.24(3) . ?
C1 O1 1.24(3) . ?
C1 C2 1.50(3) . ?
C1 Sm1B 2.65(3) . ?
C2 C9 1.38(4) . ?
C2 C3 1.40(4) . ?
C3 C4 1.41(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.37(4) . ?
C4 C5 1.55(3) . ?
C5 O4 1.22(3) . ?
C5 O3 1.23(3) . ?
C5 Sm2A 2.85(3) 1_455 ?
C5 Sm2B 2.87(3) 1_455 ?
C5 Sm2 2.87(3) 1_455 ?
C6 C8 1.40(4) . ?
C6 C7 1.51(4) . ?
C7 O5 1.24(3) . ?
C7 O6 1.27(3) . ?
C7 Sm2B 2.89(4) . ?
C8 C9 1.40(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.52(4) . ?
C10 O7 1.26(3) . ?
C10 O8 1.29(3) . ?
C10 Sm1 2.95(3) 2_667 ?
C10 Sm1A 2.97(3) 2_667 ?
C11 O9 1.27(3) . ?
C11 O10 1.29(3) . ?
C11 C12 1.51(4) . ?
C12 C13 1.38(4) . ?
C12 C20 1.41(4) . ?
C13 C15 1.39(4) . ?
C13 C14 1.46(4) . ?
C14 O11 1.27(4) . ?
C14 O12 1.32(4) . ?
C15 C16 1.34(4) . ?
C15 H15 0.9500 . ?
C16 C18 1.40(4) . ?
C16 C17 1.50(4) . ?
C17 O13 1.22(3) . ?
C17 O14 1.35(4) . ?
C18 C20 1.34(4) . ?
C18 C19 1.55(4) . ?
C19 O15 1.24(3) . ?
C19 O16 1.28(3) . ?
C19 Sm2A 2.87(4) . ?
C20 H20 0.9500 . ?
O1 Sm1B 1.72(3) . ?
O1 Sm1 2.405(18) . ?
O1 Sm1B 2.44(2) 2_567 ?
O1 Sm1 2.548(17) 2_567 ?
O1 Sm1A 2.92(3) 2_567 ?
O1 Sm1A 2.92(3) . ?
O2 Sm1A 2.85(3) 2_567 ?
O3 Sm2B 2.35(2) 1_455 ?
O3 Sm2 2.597(17) 1_455 ?
O3 Sm2A 2.70(3) 1_455 ?
O4 Sm2A 2.10(3) 2_676 ?
O4 Sm2A 2.39(2) 1_455 ?
O4 Sm2 2.474(18) 1_455 ?
O4 Sm2 2.488(18) 2_676 ?
O4 Sm2B 2.72(3) 1_455 ?
O6 Sm2B 2.23(3) . ?
O6 Sm2A 2.30(3) 2_676 ?
O6 Sm2 2.452(18) . ?
O6 Sm2 2.537(18) 2_676 ?
O6 Sm2A 2.59(3) . ?
O7 Sm1 2.569(18) 2_667 ?
O7 Sm1A 2.65(3) 2_667 ?
O8 Sm1B 2.12(2) . ?
O8 Sm1 2.499(18) 2_667 ?
O8 Sm1 2.510(16) . ?
O8 Sm1A 2.53(2) 2_667 ?
O8 Sm1B 2.91(3) 2_667 ?
O8 Sm1A 2.93(3) . ?
O9 Sm1A 2.14(3) . ?
O9 Sm1 2.502(17) . ?
O9 Sm1B 2.85(2) . ?
O10 Sm1B 2.09(2) 2_667 ?
O10 Sm1 2.485(16) 2_667 ?
O15 Sm2 2.413(17) 2_776 ?
O15 Sm2B 2.54(2) 2_776 ?
O15 Sm2A 2.76(3) 2_776 ?
O16 Sm2A 1.88(3) . ?
O16 Sm2 2.424(17) . ?
O16 Sm2B 2.95(3) . ?
O17 Sm2B 2.30(3) 2_676 ?
O17 Sm2 2.38(2) 2_676 ?
O17 Sm2A 2.82(3) 2_676 ?
O19 Sm1A 2.15(3) 2_567 ?
O19 Sm1 2.418(19) 2_567 ?
O19 Sm1B 2.64(3) 2_567 ?
O20 Sm1A 1.81(3) 2_567 ?
O20 Sm1 2.47(2) 2_567 ?
O21 Sm2B 1.73(3) 1_556 ?
O21 Sm2 2.515(19) 1_556 ?
Sm1 Sm1A 0.72(2) . ?
Sm1 Sm1B 0.81(2) . ?
Sm1 O19 2.418(19) 2_567 ?
Sm1 O20 2.47(2) 2_567 ?
Sm1 O10 2.485(16) 2_667 ?
Sm1 O8 2.499(18) 2_667 ?
Sm1 O1 2.548(18) 2_567 ?
Sm1 O7 2.569(18) 2_667 ?
Sm1 C10 2.95(3) 2_667 ?
Sm2 Sm2A 0.64(2) . ?
Sm2 Sm2B 0.83(2) . ?
Sm2 O17 2.38(2) 2_676 ?
Sm2 O15 2.413(17) 2_776 ?
Sm2 O4 2.474(18) 1_655 ?
Sm2 O4 2.488(18) 2_676 ?
Sm2 O21 2.515(19) 1_554 ?
Sm2 O6 2.537(18) 2_676 ?
Sm2 O3 2.597(17) 1_655 ?
Sm2 C5 2.87(3) 1_655 ?
Sm1B Sm1A 1.48(3) . ?
Sm1B O10 2.09(2) 2_667 ?
Sm1B O1 2.44(2) 2_567 ?
Sm1B O19 2.64(3) 2_567 ?
Sm1B O8 2.91(3) 2_667 ?
Sm1B Sm1B 3.29(3) 2_567 ?
Sm1B Sm1 3.681(18) 2_567 ?
Sm1A O20 1.81(3) 2_567 ?
Sm1A O19 2.15(3) 2_567 ?
Sm1A O8 2.53(2) 2_667 ?
Sm1A O7 2.65(3) 2_667 ?
Sm1A O2 2.85(3) 2_567 ?
Sm1A O1 2.92(3) 2_567 ?
Sm1A C10 2.97(3) 2_667 ?
Sm2B Sm2A 1.42(3) . ?
Sm2B O21 1.73(3) 1_554 ?
Sm2B O17 2.30(3) 2_676 ?
Sm2B O3 2.35(2) 1_655 ?
Sm2B O15 2.54(2) 2_776 ?
Sm2B O4 2.72(3) 1_655 ?
Sm2B C5 2.87(3) 1_655 ?
Sm2B Sm2A 4.07(2) 2_676 ?
Sm2A O4 2.10(3) 2_676 ?
Sm2A O6 2.30(3) 2_676 ?
Sm2A O4 2.39(2) 1_655 ?
Sm2A O3 2.70(3) 1_655 ?
Sm2A O15 2.76(3) 2_776 ?
Sm2A O17 2.82(3) 2_676 ?
Sm2A C5 2.85(3) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 119(3) . . ?
O2 C1 C2 119(2) . . ?
O1 C1 C2 122(2) . . ?
O2 C1 Sm1B 125(2) . . ?
O1 C1 Sm1B 31.7(12) . . ?
C2 C1 Sm1B 110.1(17) . . ?
C9 C2 C3 119(2) . . ?
C9 C2 C1 123(2) . . ?
C3 C2 C1 118(2) . . ?
C2 C3 C4 119(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C6 C4 C3 121(2) . . ?
C6 C4 C5 124(2) . . ?
C3 C4 C5 115(2) . . ?
O4 C5 O3 123(2) . . ?
O4 C5 C4 115(2) . . ?
O3 C5 C4 121(2) . . ?
O4 C5 Sm2A 55.9(14) . 1_455 ?
O3 C5 Sm2A 70.0(15) . 1_455 ?
C4 C5 Sm2A 155.2(18) . 1_455 ?
O4 C5 Sm2B 70.8(15) . 1_455 ?
O3 C5 Sm2B 53.2(14) . 1_455 ?
C4 C5 Sm2B 174.2(18) . 1_455 ?
Sm2A C5 Sm2B 28.7(7) 1_455 1_455 ?
O4 C5 Sm2 58.9(14) . 1_455 ?
O3 C5 Sm2 64.7(14) . 1_455 ?
C4 C5 Sm2 167.9(18) . 1_455 ?
Sm2A C5 Sm2 12.8(5) 1_455 1_455 ?
Sm2B C5 Sm2 16.6(5) 1_455 1_455 ?
C4 C6 C8 120(3) . . ?
C4 C6 C7 119(2) . . ?
C8 C6 C7 120(3) . . ?
O5 C7 O6 124(3) . . ?
O5 C7 C6 117(3) . . ?
O6 C7 C6 119(2) . . ?
O5 C7 Sm2B 84.6(17) . . ?
O6 C7 Sm2B 47.1(14) . . ?
C6 C7 Sm2B 143.3(19) . . ?
C6 C8 C9 119(2) . . ?
C6 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C2 C9 C8 122(2) . . ?
C2 C9 C10 125(2) . . ?
C8 C9 C10 113(2) . . ?
O7 C10 O8 118(2) . . ?
O7 C10 C9 123(3) . . ?
O8 C10 C9 120(2) . . ?
O7 C10 Sm1 60.3(14) . 2_667 ?
O8 C10 Sm1 57.3(13) . 2_667 ?
C9 C10 Sm1 177(2) . 2_667 ?
O7 C10 Sm1A 63.1(14) . 2_667 ?
O8 C10 Sm1A 57.6(14) . 2_667 ?
C9 C10 Sm1A 164(2) . 2_667 ?
Sm1 C10 Sm1A 13.9(5) 2_667 2_667 ?
O9 C11 O10 124(2) . . ?
O9 C11 C12 118(2) . . ?
O10 C11 C12 118(2) . . ?
C13 C12 C20 122(3) . . ?
C13 C12 C11 124(3) . . ?
C20 C12 C11 115(2) . . ?
C12 C13 C15 118(3) . . ?
C12 C13 C14 122(3) . . ?
C15 C13 C14 119(2) . . ?
O11 C14 O12 122(3) . . ?
O11 C14 C13 121(3) . . ?
O12 C14 C13 116(3) . . ?
C16 C15 C13 120(3) . . ?
C16 C15 H15 119.8 . . ?
C13 C15 H15 119.8 . . ?
C15 C16 C18 120(3) . . ?
C15 C16 C17 118(3) . . ?
C18 C16 C17 122(2) . . ?
O13 C17 O14 122(3) . . ?
O13 C17 C16 124(3) . . ?
O14 C17 C16 114(2) . . ?
C20 C18 C16 121(2) . . ?
C20 C18 C19 118(2) . . ?
C16 C18 C19 121(2) . . ?
O15 C19 O16 127(2) . . ?
O15 C19 C18 118(2) . . ?
O16 C19 C18 115(2) . . ?
O15 C19 Sm2A 96.8(17) . . ?
O16 C19 Sm2A 30.5(11) . . ?
C18 C19 Sm2A 145.4(19) . . ?
C18 C20 C12 118(2) . . ?
C18 C20 H20 121.0 . . ?
C12 C20 H20 121.0 . . ?
C1 O1 Sm1B 126.0(19) . . ?
C1 O1 Sm1 134.8(17) . . ?
Sm1B O1 Sm1 12.0(6) . . ?
C1 O1 Sm1B 123.0(18) . 2_567 ?
Sm1B O1 Sm1B 103.2(10) . 2_567 ?
Sm1 O1 Sm1B 98.9(8) . 2_567 ?
C1 O1 Sm1 104.7(16) . 2_567 ?
Sm1B O1 Sm1 117.9(9) . 2_567 ?
Sm1 O1 Sm1 115.6(6) . 2_567 ?
Sm1B O1 Sm1 18.4(5) 2_567 2_567 ?
C1 O1 Sm1A 93.9(16) . 2_567 ?
Sm1B O1 Sm1A 121.9(10) . 2_567 ?
Sm1 O1 Sm1A 122.4(7) . 2_567 ?
Sm1B O1 Sm1A 30.5(7) 2_567 2_567 ?
Sm1 O1 Sm1A 13.0(4) 2_567 2_567 ?
C1 O1 Sm1A 137.3(17) . . ?
Sm1B O1 Sm1A 22.3(8) . . ?
Sm1 O1 Sm1A 10.9(4) . . ?
Sm1B O1 Sm1A 99.2(8) 2_567 . ?
Sm1 O1 Sm1A 117.1(7) 2_567 . ?
Sm1A O1 Sm1A 126.1(7) 2_567 . ?
C1 O2 Sm1A 97.3(19) . 2_567 ?
C5 O3 Sm2B 102.1(17) . 1_455 ?
C5 O3 Sm2 90.0(15) . 1_455 ?
Sm2B O3 Sm2 18.4(6) 1_455 1_455 ?
C5 O3 Sm2A 84.6(16) . 1_455 ?
Sm2B O3 Sm2A 31.7(8) 1_455 1_455 ?
Sm2 O3 Sm2A 13.7(5) 1_455 1_455 ?
C5 O4 Sm2A 153.3(19) . 2_676 ?
C5 O4 Sm2A 99.3(17) . 1_455 ?
Sm2A O4 Sm2A 98.3(9) 2_676 1_455 ?
C5 O4 Sm2 96.2(16) . 1_455 ?
Sm2A O4 Sm2 105.7(9) 2_676 1_455 ?
Sm2A O4 Sm2 15.0(6) 1_455 1_455 ?
C5 O4 Sm2 143.3(18) . 2_676 ?
Sm2A O4 Sm2 12.8(6) 2_676 2_676 ?
Sm2A O4 Sm2 96.9(8) 1_455 2_676 ?
Sm2 O4 Sm2 107.1(7) 1_455 2_676 ?
C5 O4 Sm2B 84.2(16) . 1_455 ?
Sm2A O4 Sm2B 120.3(10) 2_676 1_455 ?
Sm2A O4 Sm2B 31.3(7) 1_455 1_455 ?
Sm2 O4 Sm2B 17.5(5) 1_455 1_455 ?
Sm2 O4 Sm2B 123.6(8) 2_676 1_455 ?
C7 O6 Sm2B 108.1(18) . . ?
C7 O6 Sm2A 116.2(17) . 2_676 ?
Sm2B O6 Sm2A 127.6(10) . 2_676 ?
C7 O6 Sm2 125.6(17) . . ?
Sm2B O6 Sm2 19.6(6) . . ?
Sm2A O6 Sm2 115.7(9) 2_676 . ?
C7 O6 Sm2 122.4(16) . 2_676 ?
Sm2B O6 Sm2 127.6(9) . 2_676 ?
Sm2A O6 Sm2 14.2(6) 2_676 2_676 ?
Sm2 O6 Sm2 111.9(7) . 2_676 ?
C7 O6 Sm2A 133.1(17) . . ?
Sm2B O6 Sm2A 33.1(8) . . ?
Sm2A O6 Sm2A 110.6(8) 2_676 . ?
Sm2 O6 Sm2A 14.3(5) . . ?
Sm2 O6 Sm2A 103.7(8) 2_676 . ?
C10 O7 Sm1 94.4(16) . 2_667 ?
C10 O7 Sm1A 91.8(16) . 2_667 ?
Sm1 O7 Sm1A 15.7(5) 2_667 2_667 ?
C10 O8 Sm1B 137.6(18) . . ?
C10 O8 Sm1 96.9(15) . 2_667 ?
Sm1B O8 Sm1 120.3(9) . 2_667 ?
C10 O8 Sm1 138.2(17) . . ?
Sm1B O8 Sm1 17.6(6) . . ?
Sm1 O8 Sm1 107.4(6) 2_667 . ?
C10 O8 Sm1A 96.9(16) . 2_667 ?
Sm1B O8 Sm1A 124.6(9) . 2_667 ?
Sm1 O8 Sm1A 16.4(5) 2_667 2_667 ?
Sm1 O8 Sm1A 115.8(8) . 2_667 ?
C10 O8 Sm1B 102.0(16) . 2_667 ?
Sm1B O8 Sm1B 109.8(8) . 2_667 ?
Sm1 O8 Sm1B 14.7(4) 2_667 2_667 ?
Sm1 O8 Sm1B 95.1(6) . 2_667 ?
Sm1A O8 Sm1B 30.5(6) 2_667 2_667 ?
C10 O8 Sm1A 129.6(17) . . ?
Sm1B O8 Sm1A 28.8(7) . . ?
Sm1 O8 Sm1A 103.4(7) 2_667 . ?
Sm1 O8 Sm1A 12.3(4) . . ?
Sm1A O8 Sm1A 114.7(7) 2_667 . ?
Sm1B O8 Sm1A 89.7(7) 2_667 . ?
C11 O9 Sm1A 136.7(17) . . ?
C11 O9 Sm1 134.3(17) . . ?
Sm1A O9 Sm1 15.4(6) . . ?
C11 O9 Sm1B 133.7(17) . . ?
Sm1A O9 Sm1B 30.5(8) . . ?
Sm1 O9 Sm1B 15.6(4) . . ?
C11 O10 Sm1B 146.2(17) . 2_667 ?
C11 O10 Sm1 137.2(16) . 2_667 ?
Sm1B O10 Sm1 17.8(6) 2_667 2_667 ?
C19 O15 Sm2 139.6(17) . 2_776 ?
C19 O15 Sm2B 149.5(18) . 2_776 ?
Sm2 O15 Sm2B 19.0(5) 2_776 2_776 ?
C19 O15 Sm2A 129.0(17) . 2_776 ?
Sm2 O15 Sm2A 12.0(4) 2_776 2_776 ?
Sm2B O15 Sm2A 30.7(6) 2_776 2_776 ?
C19 O16 Sm2A 129.3(18) . . ?
C19 O16 Sm2 135.3(16) . . ?
Sm2A O16 Sm2 9.1(6) . . ?
C19 O16 Sm2B 142.1(17) . . ?
Sm2A O16 Sm2B 22.9(7) . . ?
Sm2 O16 Sm2B 13.8(4) . . ?
Sm2B O17 Sm2 20.3(6) 2_676 2_676 ?
Sm2B O17 Sm2A 30.0(7) 2_676 2_676 ?
Sm2 O17 Sm2A 10.4(4) 2_676 2_676 ?
Sm1A O19 Sm1 16.8(6) 2_567 2_567 ?
Sm1A O19 Sm1B 34.1(8) 2_567 2_567 ?
Sm1 O19 Sm1B 17.7(5) 2_567 2_567 ?
Sm1A O20 Sm1 7.8(6) 2_567 2_567 ?
Sm2B O21 Sm2 7.1(7) 1_556 1_556 ?
Sm1A Sm1 Sm1B 152.2(18) . . ?
Sm1A Sm1 O1 130.0(15) . . ?
Sm1B Sm1 O1 26.3(12) . . ?
Sm1A Sm1 O19 60.3(14) . 2_567 ?
Sm1B Sm1 O19 96.6(12) . 2_567 ?
O1 Sm1 O19 70.8(7) . 2_567 ?
Sm1A Sm1 O20 19.9(15) . 2_567 ?
Sm1B Sm1 O20 171.6(13) . 2_567 ?
O1 Sm1 O20 146.0(7) . 2_567 ?
O19 Sm1 O20 75.3(7) 2_567 2_567 ?
Sm1A Sm1 O10 154.9(14) . 2_667 ?
Sm1B Sm1 O10 52.4(12) . 2_667 ?
O1 Sm1 O10 75.0(6) . 2_667 ?
O19 Sm1 O10 142.5(6) 2_567 2_667 ?
O20 Sm1 O10 135.9(7) 2_567 2_667 ?
Sm1A Sm1 O8 84.1(14) . 2_667 ?
Sm1B Sm1 O8 113.2(12) . 2_667 ?
O1 Sm1 O8 138.7(6) . 2_667 ?
O19 Sm1 O8 142.4(6) 2_567 2_667 ?
O20 Sm1 O8 73.6(7) 2_567 2_667 ?
O10 Sm1 O8 75.0(6) 2_667 2_667 ?
Sm1A Sm1 O9 52.5(14) . . ?
Sm1B Sm1 O9 107.6(12) . . ?
O1 Sm1 O9 102.7(6) . . ?
O19 Sm1 O9 70.4(6) 2_567 . ?
O20 Sm1 O9 68.0(7) 2_567 . ?
O10 Sm1 O9 133.4(6) 2_667 . ?
O8 Sm1 O9 78.7(6) 2_667 . ?
Sm1A Sm1 O8 119.3(14) . . ?
Sm1B Sm1 O8 52.5(12) . . ?
O1 Sm1 O8 70.1(6) . . ?
O19 Sm1 O8 113.0(6) 2_567 . ?
O20 Sm1 O8 128.5(7) 2_567 . ?
O10 Sm1 O8 67.6(6) 2_667 . ?
O8 Sm1 O8 72.6(6) 2_667 . ?
O9 Sm1 O8 68.1(6) . . ?
Sm1A Sm1 O1 114.0(14) . 2_567 ?
Sm1B Sm1 O1 73.1(12) . 2_567 ?
O1 Sm1 O1 64.4(6) . 2_567 ?
O19 Sm1 O1 80.4(6) 2_567 2_567 ?
O20 Sm1 O1 107.0(7) 2_567 2_567 ?
O10 Sm1 O1 71.1(6) 2_667 2_567 ?
O8 Sm1 O1 128.9(6) 2_667 2_567 ?
O9 Sm1 O1 150.8(6) . 2_567 ?
O8 Sm1 O1 124.4(6) . 2_567 ?
Sm1A Sm1 O7 89.0(14) . 2_667 ?
Sm1B Sm1 O7 118.8(12) . 2_667 ?
O1 Sm1 O7 135.0(6) . 2_667 ?
O19 Sm1 O7 132.2(6) 2_567 2_667 ?
O20 Sm1 O7 69.1(7) 2_567 2_667 ?
O10 Sm1 O7 67.1(6) 2_667 2_667 ?
O8 Sm1 O7 51.0(5) 2_667 2_667 ?
O9 Sm1 O7 120.7(6) . 2_667 ?
O8 Sm1 O7 113.9(6) . 2_667 ?
O1 Sm1 O7 80.6(5) 2_567 2_667 ?
Sm1A Sm1 C10 85.2(15) . 2_667 ?
Sm1B Sm1 C10 120.1(13) . 2_667 ?
O1 Sm1 C10 144.8(8) . 2_667 ?
O19 Sm1 C10 143.1(7) 2_567 2_667 ?
O20 Sm1 C10 68.2(8) 2_567 2_667 ?
O10 Sm1 C10 69.9(7) 2_667 2_667 ?
O8 Sm1 C10 25.8(7) 2_667 2_667 ?
O9 Sm1 C10 99.7(7) . 2_667 ?
O8 Sm1 C10 94.2(7) . 2_667 ?
O1 Sm1 C10 105.0(7) 2_567 2_667 ?
O7 Sm1 C10 25.2(7) 2_667 2_667 ?
Sm2A Sm2 Sm2B 150(2) . . ?
Sm2A Sm2 O17 127.7(17) . 2_676 ?
Sm2B Sm2 O17 74.3(13) . 2_676 ?
Sm2A Sm2 O15 116.4(17) . 2_776 ?
Sm2B Sm2 O15 89.2(13) . 2_776 ?
O17 Sm2 O15 70.9(7) 2_676 2_776 ?
Sm2A Sm2 O16 27.8(17) . . ?
Sm2B Sm2 O16 121.9(13) . . ?
O17 Sm2 O16 140.1(7) 2_676 . ?
O15 Sm2 O16 137.9(6) 2_776 . ?
Sm2A Sm2 O6 95.0(17) . . ?
Sm2B Sm2 O6 64.6(13) . . ?
O17 Sm2 O6 82.5(7) 2_676 . ?
O15 Sm2 O6 147.1(6) 2_776 . ?
O16 Sm2 O6 74.9(6) . . ?
Sm2A Sm2 O4 75.4(17) . 1_655 ?
Sm2B Sm2 O4 98.5(13) . 1_655 ?
O17 Sm2 O4 143.8(7) 2_676 1_655 ?
O15 Sm2 O4 73.6(6) 2_776 1_655 ?
O16 Sm2 O4 74.2(6) . 1_655 ?
O6 Sm2 O4 127.3(6) . 1_655 ?
Sm2A Sm2 O4 46.6(17) . 2_676 ?
Sm2B Sm2 O4 160.3(13) . 2_676 ?
O17 Sm2 O4 101.9(6) 2_676 2_676 ?
O15 Sm2 O4 71.5(6) 2_776 2_676 ?
O16 Sm2 O4 73.6(6) . 2_676 ?
O6 Sm2 O4 134.7(6) . 2_676 ?
O4 Sm2 O4 72.9(7) 1_655 2_676 ?
Sm2A Sm2 O21 159.3(17) . 1_554 ?
Sm2B Sm2 O21 14.9(13) . 1_554 ?
O17 Sm2 O21 71.7(7) 2_676 1_554 ?
O15 Sm2 O21 74.4(6) 2_776 1_554 ?
O16 Sm2 O21 133.2(6) . 1_554 ?
O6 Sm2 O21 79.2(6) . 1_554 ?
O4 Sm2 O21 92.2(6) 1_655 1_554 ?
O4 Sm2 O21 145.4(6) 2_676 1_554 ?
Sm2A Sm2 O6 61.8(17) . 2_676 ?
Sm2B Sm2 O6 122.7(13) . 2_676 ?
O17 Sm2 O6 69.1(7) 2_676 2_676 ?
O15 Sm2 O6 116.9(6) 2_776 2_676 ?
O16 Sm2 O6 72.0(6) . 2_676 ?
O6 Sm2 O6 68.1(7) . 2_676 ?
O4 Sm2 O6 136.3(6) 1_655 2_676 ?
O4 Sm2 O6 71.6(6) 2_676 2_676 ?
O21 Sm2 O6 131.3(6) 1_554 2_676 ?
Sm2A Sm2 O3 91.9(17) . 1_655 ?
Sm2B Sm2 O3 63.4(13) . 1_655 ?
O17 Sm2 O3 137.7(7) 2_676 1_655 ?
O15 Sm2 O3 107.6(6) 2_776 1_655 ?
O16 Sm2 O3 69.7(6) . 1_655 ?
O6 Sm2 O3 79.2(6) . 1_655 ?
O4 Sm2 O3 50.2(6) 1_655 1_655 ?
O4 Sm2 O3 118.1(6) 2_676 1_655 ?
O21 Sm2 O3 67.6(6) 1_554 1_655 ?
O6 Sm2 O3 134.7(6) 2_676 1_655 ?
Sm2A Sm2 C5 82.0(17) . 1_655 ?
Sm2B Sm2 C5 81.3(14) . 1_655 ?
O17 Sm2 C5 149.6(8) 2_676 1_655 ?
O15 Sm2 C5 91.2(7) 2_776 1_655 ?
O16 Sm2 C5 69.0(7) . 1_655 ?
O6 Sm2 C5 103.3(7) . 1_655 ?
O4 Sm2 C5 24.9(7) 1_655 1_655 ?
O4 Sm2 C5 95.0(7) 2_676 1_655 ?
O21 Sm2 C5 80.1(7) 1_554 1_655 ?
O6 Sm2 C5 140.9(7) 2_676 1_655 ?
O3 Sm2 C5 25.3(7) 1_655 1_655 ?
Sm1 Sm1B Sm1A 13.1(9) . . ?
Sm1 Sm1B O1 141.7(17) . . ?
Sm1A Sm1B O1 131.5(15) . . ?
Sm1 Sm1B O10 109.8(15) . 2_667 ?
Sm1A Sm1B O10 122.8(13) . 2_667 ?
O1 Sm1B O10 102.2(13) . 2_667 ?
Sm1 Sm1B O8 109.9(14) . . ?
Sm1A Sm1B O8 107.7(13) . . ?
O1 Sm1B O8 94.1(12) . . ?
O10 Sm1B O8 82.6(9) 2_667 . ?
Sm1 Sm1B O1 88.5(13) . 2_567 ?
Sm1A Sm1B O1 92.9(12) . 2_567 ?
O1 Sm1B O1 76.8(10) . 2_567 ?
O10 Sm1B O1 80.1(9) 2_667 2_567 ?
O8 Sm1B O1 158.2(12) . 2_567 ?
Sm1 Sm1B O19 65.7(11) . 2_567 ?
Sm1A Sm1B O19 54.8(10) . 2_567 ?
O1 Sm1B O19 76.7(10) . 2_567 ?
O10 Sm1B O19 158.1(10) 2_667 2_567 ?
O8 Sm1B O19 119.3(9) . 2_567 ?
O1 Sm1B O19 78.4(8) 2_567 2_567 ?
Sm1 Sm1B C1 155.1(16) . . ?
Sm1A Sm1B C1 142.1(13) . . ?
O1 Sm1B C1 22.3(9) . . ?
O10 Sm1B C1 95.0(11) 2_667 . ?
O8 Sm1B C1 72.2(9) . . ?
O1 Sm1B C1 96.2(10) 2_567 . ?
O19 Sm1B C1 91.2(9) 2_567 . ?
Sm1 Sm1B O9 56.8(11) . . ?
Sm1A Sm1B O9 47.2(10) . . ?
O1 Sm1B O9 111.6(10) . . ?
O10 Sm1B O9 135.2(9) 2_667 . ?
O8 Sm1B O9 66.9(8) . . ?
O1 Sm1B O9 134.8(10) 2_567 . ?
O19 Sm1B O9 62.1(7) 2_567 . ?
C1 Sm1B O9 105.1(9) . . ?
Sm1 Sm1B O8 52.1(11) . 2_667 ?
Sm1A Sm1B O8 60.2(10) . 2_667 ?
O1 Sm1B O8 163.8(12) . 2_667 ?
O10 Sm1B O8 72.6(8) 2_667 2_667 ?
O8 Sm1B O8 70.2(8) . 2_667 ?
O1 Sm1B O8 116.4(9) 2_567 2_667 ?
O19 Sm1B O8 114.0(9) 2_567 2_667 ?
C1 Sm1B O8 141.5(9) . 2_667 ?
O9 Sm1B O8 66.7(6) . 2_667 ?
Sm1 Sm1B Sm1B 113.0(15) . 2_567 ?
Sm1A Sm1B Sm1B 112.6(13) . 2_567 ?
O1 Sm1B Sm1B 46.2(8) . 2_567 ?
O10 Sm1B Sm1B 89.0(9) 2_667 2_567 ?
O8 Sm1B Sm1B 136.5(13) . 2_567 ?
O1 Sm1B Sm1B 30.6(5) 2_567 2_567 ?
O19 Sm1B Sm1B 74.3(7) 2_567 2_567 ?
C1 Sm1B Sm1B 66.2(9) . 2_567 ?
O9 Sm1B Sm1B 135.7(9) . 2_567 ?
O8 Sm1B Sm1B 146.2(9) 2_667 2_567 ?
Sm1 Sm1B Sm1 124.6(13) . 2_567 ?
Sm1A Sm1B Sm1 123.8(11) . 2_567 ?
O1 Sm1B Sm1 37.7(7) . 2_567 ?
O10 Sm1B Sm1 84.9(7) 2_667 2_567 ?
O8 Sm1B Sm1 125.0(10) . 2_567 ?
O1 Sm1B Sm1 40.2(5) 2_567 2_567 ?
O19 Sm1B Sm1 81.3(6) 2_567 2_567 ?
C1 Sm1B Sm1 56.0(7) . 2_567 ?
O9 Sm1B Sm1 139.4(7) . 2_567 ?
O8 Sm1B Sm1 151.3(6) 2_667 2_567 ?
Sm1B Sm1B Sm1 11.6(4) 2_567 2_567 ?
Sm1 Sm1A Sm1B 14.7(10) . . ?
Sm1 Sm1A O20 152(2) . 2_567 ?
Sm1B Sm1A O20 166.8(15) . 2_567 ?
Sm1 Sm1A O9 112.1(17) . . ?
Sm1B Sm1A O9 102.3(12) . . ?
O20 Sm1A O9 89.0(13) 2_567 . ?
Sm1 Sm1A O19 102.9(17) . 2_567 ?
Sm1B Sm1A O19 91.0(12) . 2_567 ?
O20 Sm1A O19 97.3(13) 2_567 2_567 ?
O9 Sm1A O19 82.6(10) . 2_567 ?
Sm1 Sm1A O8 79.5(15) . 2_667 ?
Sm1B Sm1A O8 89.2(12) . 2_667 ?
O20 Sm1A O8 84.9(10) 2_567 2_667 ?
O9 Sm1A O8 85.1(8) . 2_667 ?
O19 Sm1A O8 167.5(10) 2_567 2_667 ?
Sm1 Sm1A O7 75.4(15) . 2_667 ?
Sm1B Sm1A O7 90.1(12) . 2_667 ?
O20 Sm1A O7 77.1(10) 2_567 2_667 ?
O9 Sm1A O7 133.2(10) . 2_667 ?
O19 Sm1A O7 142.8(10) 2_567 2_667 ?
O8 Sm1A O7 49.7(6) 2_667 2_667 ?
Sm1 Sm1A O2 94.7(15) . 2_567 ?
Sm1B Sm1A O2 100.3(12) . 2_567 ?
O20 Sm1A O2 72.1(10) 2_567 2_567 ?
O9 Sm1A O2 148.6(12) . 2_567 ?
O19 Sm1A O2 75.3(9) 2_567 2_567 ?
O8 Sm1A O2 116.9(9) 2_667 2_567 ?
O7 Sm1A O2 67.9(8) 2_667 2_567 ?
Sm1 Sm1A O1 53.0(13) . 2_567 ?
Sm1B Sm1A O1 56.7(10) . 2_567 ?
O20 Sm1A O1 115.2(11) 2_567 2_567 ?
O9 Sm1A O1 149.8(10) . 2_567 ?
O19 Sm1A O1 76.9(8) 2_567 2_567 ?
O8 Sm1A O1 113.4(9) 2_667 2_567 ?
O7 Sm1A O1 72.8(7) 2_667 2_567 ?
O2 Sm1A O1 43.6(6) 2_567 2_567 ?
Sm1 Sm1A O1 39.1(12) . . ?
Sm1B Sm1A O1 26.2(9) . . ?
O20 Sm1A O1 159.9(12) 2_567 . ?
O9 Sm1A O1 97.3(9) . . ?
O19 Sm1A O1 64.8(8) 2_567 . ?
O8 Sm1A O1 114.6(10) 2_667 . ?
O7 Sm1A O1 111.0(10) 2_667 . ?
O2 Sm1A O1 93.4(8) 2_567 . ?
O1 Sm1A O1 53.9(7) 2_567 . ?
Sm1 Sm1A O8 48.4(12) . . ?
Sm1B Sm1A O8 43.5(9) . . ?
O20 Sm1A O8 141.1(11) 2_567 . ?
O9 Sm1A O8 65.1(8) . . ?
O19 Sm1A O8 106.9(9) 2_567 . ?
O8 Sm1A O8 65.3(7) 2_667 . ?
O7 Sm1A O8 99.3(9) 2_667 . ?
O2 Sm1A O8 143.0(10) 2_567 . ?
O1 Sm1A O8 99.9(9) 2_567 . ?
O1 Sm1A O8 57.7(6) . . ?
Sm1 Sm1A C10 80.9(15) . 2_667 ?
Sm1B Sm1A C10 94.5(12) . 2_667 ?
O20 Sm1A C10 75.3(11) 2_567 2_667 ?
O9 Sm1A C10 108.3(10) . 2_667 ?
O19 Sm1A C10 166.4(11) 2_567 2_667 ?
O8 Sm1A C10 25.5(7) 2_667 2_667 ?
O7 Sm1A C10 25.1(7) 2_667 2_667 ?
O2 Sm1A C10 91.4(9) 2_567 2_667 ?
O1 Sm1A C10 95.7(9) 2_567 2_667 ?
O1 Sm1A C10 120.1(10) . 2_667 ?
O8 Sm1A C10 85.5(9) . 2_667 ?
Sm2 Sm2B Sm2A 13.2(9) . . ?
Sm2 Sm2B O21 158.0(19) . 1_554 ?
Sm2A Sm2B O21 165.8(17) . 1_554 ?
Sm2 Sm2B O6 95.8(15) . . ?
Sm2A Sm2B O6 87.6(13) . . ?
O21 Sm2B O6 105.6(13) 1_554 . ?
Sm2 Sm2B O17 85.5(14) . 2_676 ?
Sm2A Sm2B O17 95.7(13) . 2_676 ?
O21 Sm2B O17 89.7(12) 1_554 2_676 ?
O6 Sm2B O17 89.5(9) . 2_676 ?
Sm2 Sm2B O3 98.2(15) . 1_655 ?
Sm2A Sm2B O3 87.9(13) . 1_655 ?
O21 Sm2B O3 87.1(11) 1_554 1_655 ?
O6 Sm2B O3 89.5(9) . 1_655 ?
O17 Sm2B O3 176.3(14) 2_676 1_655 ?
Sm2 Sm2B O15 71.8(13) . 2_776 ?
Sm2A Sm2B O15 83.2(12) . 2_776 ?
O21 Sm2B O15 86.4(10) 1_554 2_776 ?
O6 Sm2B O15 156.4(11) . 2_776 ?
O17 Sm2B O15 70.0(8) 2_676 2_776 ?
O3 Sm2B O15 111.7(9) 1_655 2_776 ?
Sm2 Sm2B O4 64.0(12) . 1_655 ?
Sm2A Sm2B O4 61.5(11) . 1_655 ?
O21 Sm2B O4 105.6(11) 1_554 1_655 ?
O6 Sm2B O4 125.9(10) . 1_655 ?
O17 Sm2B O4 133.4(11) 2_676 1_655 ?
O3 Sm2B O4 49.6(7) 1_655 1_655 ?
O15 Sm2B O4 67.5(7) 2_776 1_655 ?
Sm2 Sm2B C5 82.1(14) . 1_655 ?
Sm2A Sm2B C5 75.2(12) . 1_655 ?
O21 Sm2B C5 95.1(11) 1_554 1_655 ?
O6 Sm2B C5 109.8(10) . 1_655 ?
O17 Sm2B C5 157.9(12) 2_676 1_655 ?
O3 Sm2B C5 24.8(7) 1_655 1_655 ?
O15 Sm2B C5 88.8(9) 2_776 1_655 ?
O4 Sm2B C5 25.0(7) 1_655 1_655 ?
Sm2 Sm2B C7 117.9(16) . . ?
Sm2A Sm2B C7 107.6(13) . . ?
O21 Sm2B C7 84.1(11) 1_554 . ?
O6 Sm2B C7 24.8(8) . . ?
O17 Sm2B C7 101.5(11) 2_676 . ?
O3 Sm2B C7 76.2(9) 1_655 . ?
O15 Sm2B C7 167.2(11) 2_776 . ?
O4 Sm2B C7 123.3(10) 1_655 . ?
C5 Sm2B C7 100.4(10) 1_655 . ?
Sm2 Sm2B O16 44.3(11) . . ?
Sm2A Sm2B O16 31.1(10) . . ?
O21 Sm2B O16 150.6(12) 1_554 . ?
O6 Sm2B O16 68.4(8) . . ?
O17 Sm2B O16 118.3(11) 2_676 . ?
O3 Sm2B O16 64.6(8) 1_655 . ?
O15 Sm2B O16 110.5(10) 2_776 . ?
O4 Sm2B O16 62.7(7) 1_655 . ?
C5 Sm2B O16 62.6(8) 1_655 . ?
C7 Sm2B O16 81.7(8) . . ?
Sm2 Sm2B Sm2A 81.6(13) . 2_676 ?
Sm2A Sm2B Sm2A 78.3(12) . 2_676 ?
O21 Sm2B Sm2A 115.8(11) 1_554 2_676 ?
O6 Sm2B Sm2A 26.7(6) . 2_676 ?
O17 Sm2B Sm2A 66.0(7) 2_676 2_676 ?
O3 Sm2B Sm2A 113.9(8) 1_655 2_676 ?
O15 Sm2B Sm2A 129.7(8) 2_776 2_676 ?
O4 Sm2B Sm2A 134.9(9) 1_655 2_676 ?
C5 Sm2B Sm2A 129.4(9) 1_655 2_676 ?
C7 Sm2B Sm2A 49.2(7) . 2_676 ?
O16 Sm2B Sm2A 72.4(6) . 2_676 ?
Sm2 Sm2A Sm2B 17.2(12) . . ?
Sm2 Sm2A O16 143(2) . . ?
Sm2B Sm2A O16 126.0(14) . . ?
Sm2 Sm2A O4 121(2) . 2_676 ?
Sm2B Sm2A O4 136.7(15) . 2_676 ?
O16 Sm2A O4 95.2(13) . 2_676 ?
Sm2 Sm2A O6 104.0(19) . 2_676 ?
Sm2B Sm2A O6 108.4(14) . 2_676 ?
O16 Sm2A O6 87.8(11) . 2_676 ?
O4 Sm2A O6 83.5(10) 2_676 2_676 ?
Sm2 Sm2A O4 89.6(18) . 1_655 ?
Sm2B Sm2A O4 87.2(13) . 1_655 ?
O16 Sm2A O4 86.6(10) . 1_655 ?
O4 Sm2A O4 81.7(9) 2_676 1_655 ?
O6 Sm2A O4 163.6(13) 2_676 1_655 ?
Sm2 Sm2A O6 70.7(16) . . ?
Sm2B Sm2A O6 59.3(11) . . ?
O16 Sm2A O6 81.5(9) . . ?
O4 Sm2A O6 152.8(11) 2_676 . ?
O6 Sm2A O6 69.4(8) 2_676 . ?
O4 Sm2A O6 124.7(10) 1_655 . ?
Sm2 Sm2A O3 74.4(16) . 1_655 ?
Sm2B Sm2A O3 60.5(11) . 1_655 ?
O16 Sm2A O3 75.4(9) . 1_655 ?
O4 Sm2A O3 130.4(10) 2_676 1_655 ?
O6 Sm2A O3 142.6(10) 2_676 1_655 ?
O4 Sm2A O3 49.6(7) 1_655 1_655 ?
O6 Sm2A O3 75.1(7) . 1_655 ?
Sm2 Sm2A O15 51.6(15) . 2_776 ?
Sm2B Sm2A O15 66.1(11) . 2_776 ?
O16 Sm2A O15 152.8(11) . 2_776 ?
O4 Sm2A O15 70.8(8) 2_676 2_776 ?
O6 Sm2A O15 112.6(10) 2_676 2_776 ?
O4 Sm2A O15 68.8(8) 1_655 2_776 ?
O6 Sm2A O15 121.6(11) . 2_776 ?
O3 Sm2A O15 95.8(9) 1_655 2_776 ?
Sm2 Sm2A O17 42.0(15) . 2_676 ?
Sm2B Sm2A O17 54.3(11) . 2_676 ?
O16 Sm2A O17 147.2(11) . 2_676 ?
O4 Sm2A O17 99.5(9) 2_676 2_676 ?
O6 Sm2A O17 65.2(8) 2_676 2_676 ?
O4 Sm2A O17 124.4(11) 1_655 2_676 ?
O6 Sm2A O17 72.1(8) . 2_676 ?
O3 Sm2A O17 114.7(10) 1_655 2_676 ?
O15 Sm2A O17 59.8(7) 2_776 2_676 ?
Sm2 Sm2A C5 85.2(17) . 1_655 ?
Sm2B Sm2A C5 76.1(12) . 1_655 ?
O16 Sm2A C5 76.2(10) . 1_655 ?
O4 Sm2A C5 105.1(10) 2_676 1_655 ?
O6 Sm2A C5 162.3(12) 2_676 1_655 ?
O4 Sm2A C5 24.9(7) 1_655 1_655 ?
O6 Sm2A C5 100.3(9) . 1_655 ?
O3 Sm2A C5 25.4(7) 1_655 1_655 ?
O15 Sm2A C5 85.0(9) 2_776 1_655 ?
O17 Sm2A C5 126.8(11) 2_676 1_655 ?
Sm2 Sm2A C19 153(2) . . ?
Sm2B Sm2A C19 137.9(13) . . ?
O16 Sm2A C19 20.2(8) . . ?
O4 Sm2A C19 78.1(10) 2_676 . ?
O6 Sm2A C19 96.4(11) 2_676 . ?
O4 Sm2A C19 73.6(9) 1_655 . ?
O6 Sm2A C19 101.6(9) . . ?
O3 Sm2A C19 79.1(9) 1_655 . ?
O15 Sm2A C19 133.8(10) 2_776 . ?
O17 Sm2A C19 161.6(11) 2_676 . ?
C5 Sm2A C19 70.9(9) 1_655 . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         3.989
_refine_diff_density_min         -3.921
_refine_diff_density_rms         0.465
