# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

data_131204_s1_yy
_audit_creation_date              2015-02-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          'N6 O18 Sm, 3(C6 H11 N2)'
_chemical_formula_sum             'C18 H33 N12 O18 Sm'
_chemical_formula_weight          855.91
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 '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            15
_space_group_name_H-M_alt         'C 1 2/c 1'
_space_group_name_Hall            '-C 2yc'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, y, -z+1/2'
 3 'x+1/2, y+1/2, z'
 4 '-x+1/2, y+1/2, -z+1/2'
 5 '-x, -y, -z'
 6 'x, -y, z-1/2'
 7 '-x+1/2, -y+1/2, -z'
 8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                    19.5624(4)
_cell_length_b                    10.11895(18)
_cell_length_c                    33.2256(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  101.2912(18)
_cell_angle_gamma                 90.00
_cell_volume                      6449.7(2)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     7354
_cell_measurement_temperature     143(2)
_cell_measurement_theta_max       29.0390
_cell_measurement_theta_min       3.2260
_exptl_absorpt_coefficient_mu     1.916
_exptl_absorpt_correction_T_max   0.6459
_exptl_absorpt_correction_T_min   0.5972
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details    sadabs
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_diffrn     1.763
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        'plate'
_exptl_crystal_F_000              3448
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.25
_exptl_special_details
;
 ?
;
_diffrn_reflns_av_R_equivalents   0.0273
_diffrn_reflns_av_unetI/netI      0.0383
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        39
_diffrn_reflns_limit_l_min        -40
_diffrn_reflns_number             15170
_diffrn_reflns_theta_full         25.35
_diffrn_reflns_theta_max          25.35
_diffrn_reflns_theta_min          3.08
_diffrn_ambient_temperature       143(2)
_diffrn_detector_area_resol_mean  16.0874
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type   'Xcalibur, Eos'
_diffrn_measurement_method        'ω scans'
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'fine-focus sealed tube'
_reflns_number_gt                 5254
_reflns_number_total              5895
_reflns_threshold_expression      >2sigma(I)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max          0.490
_refine_diff_density_min          -0.609
_refine_diff_density_rms          0.080
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.074
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      452
_refine_ls_number_reflns          5895
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0339
_refine_ls_R_factor_gt            0.0277
_refine_ls_restrained_S_all       1.074
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0204P)²+4.0927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0547
_refine_ls_wR_factor_ref          0.0570
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed U12: Sm1(0)
 Fixed U23: Sm1(0)
 Fixed Uiso: H2(0.047) H3(0.043) H4A(0.06) H4B(0.06) H4C(0.06) H5A(0.065)
 H5B(0.065) H5C(0.065) H6A(0.056) H6B(0.056) H6C(0.056) H8(0.035) H9(0.037)
 H10A(0.042) H10B(0.042) H10C(0.042) H11A(0.049) H11B(0.049) H11C(0.049)
 H12A(0.056) H12B(0.056) H12C(0.056) H14(0.035) H15(0.037) H16A(0.056)
 H16B(0.056) H16C(0.056) H17A(0.043) H17B(0.043) H17C(0.043) H18A(0.061)
 H18B(0.061) H18C(0.061)
 Fixed X: Sm1(0.5) Sm2(0.25) H2(0.4566) H3(0.537) H4A(0.688) H4B(0.6868)
 H4C(0.6372) H5A(0.5073) H5B(0.4651) H5C(0.5428) H6A(0.7062) H6B(0.6586)
 H6C(0.6898) H8(0.2731) H9(0.3198) H10A(0.5412) H10B(0.5119) H10C(0.5157)
 H11A(0.4046) H11B(0.3265) H11C(0.3909) H12A(0.4767) H12B(0.4424) H12C(0.5076)
 H14(0.2839) H15(0.3175) H16A(0.0838) H16B(0.0827) H16C(0.0562) H17A(0.1019)
 H17B(0.1714) H17C(0.1298) H18A(0.1972) H18B(0.2582) H18C(0.1785)
 Fixed Y: Sm2(0.25) H2(0.3619) H3(0.3076) H4A(0.319) H4B(0.1678) H4C(0.2157)
 H5A(0.2441) H5B(0.372) H5C(0.3869) H6A(0.2944) H6B(0.2079) H6C(0.1433)
 H8(0.8944) H9(0.6749) H10A(0.87) H10B(1.0011) H10C(0.9914) H11A(1.1091)
 H11B(1.1182) H11C(1.1476) H12A(0.6635) H12B(0.5695) H12C(0.6605) H14(0.3314)
 H15(0.1696) H16A(0.0385) H16B(0.0395) H16C(0.166) H17A(0.3577) H17B(0.3989)
 H17C(0.2685) H18A(-0.0817) H18B(-0.0102) H18C(0.0259)
 Fixed Z: Sm1(0.25) Sm2(0.5) H2(0.432) H3(0.3859) H4A(0.5218) H4B(0.5075)
 H4C(0.5376) H5A(0.5298) H5B(0.5104) H5C(0.5363) H6A(0.4295) H6B(0.3945)
 H6C(0.4382) H8(0.3715) H9(0.3597) H10A(0.4005) H10B(0.4181) H10C(0.3705)
 H11A(0.4231) H11B(0.3973) H11C(0.3755) H12A(0.3417) H12B(0.371) H12C(0.39)
 H14(0.3369) H15(0.2885) H16A(0.3118) H16B(0.2635) H16C(0.285) H17A(0.3268)
 H17B(0.3583) H17C(0.3664) H18A(0.2599) H18B(0.2423) H18C(0.2241)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
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
 Sm1 Sm 0.5000 0.12859(2) 0.2500 0.01606(6) Uani 1 2 d S . .
 Sm2 Sm 0.2500 0.2500 0.5000 0.01654(7) Uani 1 2 d S . .
 O1 O 0.48609(11) -0.0851(2) 0.29105(6) 0.0235(5) Uani 1 1 d . . .
 O2 O 0.39482(11) -0.0266(2) 0.24673(6) 0.0232(5) Uani 1 1 d . . .
 O3 O 0.39143(13) -0.2045(2) 0.28286(7) 0.0397(6) Uani 1 1 d . . .
 O4 O 0.43905(11) 0.1676(2) 0.31012(6) 0.0209(5) Uani 1 1 d . . .
 O5 O 0.48533(12) 0.3442(2) 0.29078(7) 0.0294(5) Uani 1 1 d . . .
 O6 O 0.41930(12) 0.3582(2) 0.33633(6) 0.0315(6) Uani 1 1 d . . .
 O7 O 0.61789(12) 0.2416(2) 0.27137(6) 0.0280(5) Uani 1 1 d . . .
 O8 O 0.58571(11) 0.1336(2) 0.32029(6) 0.0253(5) Uani 1 1 d . . .
 O9 O 0.69065(14) 0.2141(4) 0.32882(7) 0.0660(10) Uani 1 1 d . . .
 O10 O 0.23905(12) 0.0560(2) 0.44827(6) 0.0253(5) Uani 1 1 d . . .
 O11 O 0.14776(11) 0.1806(2) 0.44101(6) 0.0268(5) Uani 1 1 d . . .
 O12 O 0.15553(13) 0.0306(2) 0.39484(6) 0.0368(6) Uani 1 1 d . . .
 O13 O 0.26721(11) 0.3246(2) 0.42827(6) 0.0245(5) Uani 1 1 d . . .
 O14 O 0.32182(12) 0.4443(2) 0.47802(6) 0.0287(5) Uani 1 1 d . . .
 O15 O 0.34009(13) 0.4757(2) 0.41612(7) 0.0406(6) Uani 1 1 d . . .
 O16 O 0.16926(12) 0.4450(2) 0.47324(6) 0.0276(5) Uani 1 1 d . . .
 O17 O 0.07136(12) 0.4857(2) 0.49298(7) 0.0400(6) Uani 1 1 d . . .
 O18 O 0.36765(11) 0.1886(2) 0.48515(6) 0.0245(5) Uani 1 1 d . . .
 N1 N 0.42330(14) -0.1075(3) 0.27378(7) 0.0233(6) Uani 1 1 d . . .
 N2 N 0.44725(13) 0.2918(3) 0.31295(7) 0.0208(6) Uani 1 1 d . . .
 N3 N 0.63310(15) 0.1971(3) 0.30740(8) 0.0321(7) Uani 1 1 d . . .
 N4 N 0.18004(15) 0.0871(3) 0.42731(7) 0.0241(6) Uani 1 1 d . . .
 N5 N 0.31010(14) 0.4157(3) 0.44021(8) 0.0257(6) Uani 1 1 d . . .
 N6 N 0.12263(14) 0.4163(3) 0.49375(7) 0.0251(6) Uani 1 1 d . . .
 N7 N 0.53887(15) 0.3134(3) 0.47964(8) 0.0310(7) Uani 1 1 d . . .
 N8 N 0.60897(16) 0.2654(3) 0.43923(8) 0.0299(7) Uani 1 1 d . . .
 N9 N 0.18537(14) 0.2463(2) 0.32165(7) 0.0221(6) Uani 1 1 d . . .
 N10 N 0.21478(14) 0.1057(3) 0.27973(8) 0.0249(6) Uani 1 1 d . . .
 N11 N 0.37727(14) 0.9537(2) 0.38541(7) 0.0217(6) Uani 1 1 d . . .
 N12 N 0.41740(15) 0.7617(2) 0.37505(7) 0.0248(6) Uani 1 1 d . . .
 C1 C 0.60317(19) 0.2722(3) 0.47864(9) 0.0273(8) Uani 1 1 d . . .
 C2 C 0.5034(2) 0.3328(3) 0.44003(11) 0.0395(9) Uani 1 1 d . . .
 H2 H 0.4566 0.3619 0.4320 0.047 Uiso 1 1 calc R . .
 C3 C 0.5470(2) 0.3032(3) 0.41507(10) 0.0356(9) Uani 1 1 d . . .
 H3 H 0.5370 0.3076 0.3859 0.043 Uiso 1 1 calc R . .
 C4 C 0.6584(2) 0.2411(4) 0.51439(10) 0.0400(10) Uani 1 1 d . . .
 H4A H 0.6880 0.3190 0.5218 0.060 Uiso 1 1 calc R . .
 H4B H 0.6868 0.1678 0.5075 0.060 Uiso 1 1 calc R . .
 H4C H 0.6372 0.2157 0.5376 0.060 Uiso 1 1 calc R . .
 C5 C 0.5112(2) 0.3305(4) 0.51712(11) 0.0434(10) Uani 1 1 d . . .
 H5A H 0.5073 0.2441 0.5298 0.065 Uiso 1 1 calc R . .
 H5B H 0.4651 0.3720 0.5104 0.065 Uiso 1 1 calc R . .
 H5C H 0.5428 0.3869 0.5363 0.065 Uiso 1 1 calc R . .
 C6 C 0.6710(2) 0.2244(4) 0.42415(10) 0.0375(9) Uani 1 1 d . . .
 H6A H 0.7062 0.2944 0.4295 0.056 Uiso 1 1 calc R . .
 H6B H 0.6586 0.2079 0.3945 0.056 Uiso 1 1 calc R . .
 H6C H 0.6898 0.1433 0.4382 0.056 Uiso 1 1 calc R . .
 C7 C 0.43604(17) 0.8860(3) 0.38534(8) 0.0221(7) Uani 1 1 d . . .
 C8 C 0.32083(17) 0.8713(3) 0.37419(9) 0.0292(8) Uani 1 1 d . . .
 H8 H 0.2731 0.8944 0.3715 0.035 Uiso 1 1 calc R . .
 C9 C 0.34637(19) 0.7524(3) 0.36783(9) 0.0309(8) Uani 1 1 d . . .
 H9 H 0.3198 0.6749 0.3597 0.037 Uiso 1 1 calc R . .
 C10 C 0.50721(17) 0.9418(3) 0.39437(9) 0.0281(8) Uani 1 1 d . . .
 H10A H 0.5412 0.8700 0.4005 0.042 Uiso 1 1 calc R . .
 H10B H 0.5119 1.0011 0.4181 0.042 Uiso 1 1 calc R . .
 H10C H 0.5157 0.9914 0.3705 0.042 Uiso 1 1 calc R . .
 C11 C 0.37461(19) 1.0937(3) 0.39622(10) 0.0326(8) Uani 1 1 d . . .
 H11A H 0.4046 1.1091 0.4231 0.049 Uiso 1 1 calc R . .
 H11B H 0.3265 1.1182 0.3973 0.049 Uiso 1 1 calc R . .
 H11C H 0.3909 1.1476 0.3755 0.049 Uiso 1 1 calc R . .
 C12 C 0.4650(2) 0.6550(3) 0.36892(10) 0.0372(9) Uani 1 1 d . . .
 H12A H 0.4767 0.6635 0.3417 0.056 Uiso 1 1 calc R . .
 H12B H 0.4424 0.5695 0.3710 0.056 Uiso 1 1 calc R . .
 H12C H 0.5076 0.6605 0.3900 0.056 Uiso 1 1 calc R . .
 C13 C 0.16159(17) 0.1482(3) 0.29631(9) 0.0235(7) Uani 1 1 d . . .
 C14 C 0.25447(17) 0.2671(3) 0.32145(10) 0.0288(8) Uani 1 1 d . . .
 H14 H 0.2839 0.3314 0.3369 0.035 Uiso 1 1 calc R . .
 C15 C 0.27270(17) 0.1791(3) 0.29514(10) 0.0312(8) Uani 1 1 d . . .
 H15 H 0.3175 0.1696 0.2885 0.037 Uiso 1 1 calc R . .
 C16 C 0.09003(17) 0.0934(4) 0.28851(10) 0.0374(9) Uani 1 1 d . . .
 H16A H 0.0838 0.0385 0.3118 0.056 Uiso 1 1 calc R . .
 H16B H 0.0827 0.0395 0.2635 0.056 Uiso 1 1 calc R . .
 H16C H 0.0562 0.1660 0.2850 0.056 Uiso 1 1 calc R . .
 C17 C 0.14367(17) 0.3243(3) 0.34526(9) 0.0285(8) Uani 1 1 d . . .
 H17A H 0.1019 0.3577 0.3268 0.043 Uiso 1 1 calc R . .
 H17B H 0.1714 0.3989 0.3583 0.043 Uiso 1 1 calc R . .
 H17C H 0.1298 0.2685 0.3664 0.043 Uiso 1 1 calc R . .
 C18 C 0.21195(19) 0.0013(4) 0.24896(11) 0.0409(9) Uani 1 1 d . . .
 H18A H 0.1972 -0.0817 0.2599 0.061 Uiso 1 1 calc R . .
 H18B H 0.2582 -0.0102 0.2423 0.061 Uiso 1 1 calc R . .
 H18C H 0.1785 0.0259 0.2241 0.061 Uiso 1 1 calc R . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Sm1 O1 2.599(2) 2_655 ?
 Sm1 O1 2.599(2) . ?
 Sm1 O2 2.574(2) . ?
 Sm1 O2 2.574(2) 2_655 ?
 Sm1 O4 2.5497(18) 2_655 ?
 Sm1 O4 2.5497(18) . ?
 Sm1 O5 2.613(2) . ?
 Sm1 O5 2.613(2) 2_655 ?
 Sm1 O7 2.547(2) . ?
 Sm1 O7 2.547(2) 2_655 ?
 Sm1 O8 2.595(2) . ?
 Sm1 O8 2.595(2) 2_655 ?
 Sm2 O10 2.590(2) . ?
 Sm2 O10 2.590(2) 7_556 ?
 Sm2 O11 2.608(2) . ?
 Sm2 O11 2.608(2) 7_556 ?
 Sm2 O13 2.5839(19) . ?
 Sm2 O13 2.5839(19) 7_556 ?
 Sm2 O14 2.603(2) . ?
 Sm2 O14 2.603(2) 7_556 ?
 Sm2 O16 2.575(2) . ?
 Sm2 O16 2.575(2) 7_556 ?
 Sm2 O18 2.524(2) 7_556 ?
 Sm2 O18 2.524(2) . ?
 O1 N1 1.270(3) . ?
 O2 N1 1.262(3) . ?
 O3 N1 1.231(3) . ?
 O4 N2 1.268(3) . ?
 O5 N2 1.262(3) . ?
 O6 N2 1.233(3) . ?
 O7 N3 1.259(3) . ?
 O8 N3 1.269(3) . ?
 O9 N3 1.220(3) . ?
 O10 N4 1.266(3) . ?
 O11 N4 1.271(3) . ?
 O12 N4 1.232(3) . ?
 O13 N5 1.258(3) . ?
 O14 N5 1.266(3) . ?
 O15 N5 1.240(3) . ?
 O16 N6 1.274(3) . ?
 O17 N6 1.220(3) . ?
 O18 N6 1.267(3) 7_556 ?
 N6 O18 1.267(3) 7_556 ?
 N7 C1 1.332(4) . ?
 N7 C2 1.376(4) . ?
 N7 C5 1.462(4) . ?
 N8 C1 1.338(4) . ?
 N8 C3 1.371(4) . ?
 N8 C6 1.460(4) . ?
 N9 C13 1.326(4) . ?
 N9 C14 1.369(4) . ?
 N9 C17 1.468(4) . ?
 N10 C13 1.340(4) . ?
 N10 C15 1.367(4) . ?
 N10 C18 1.464(4) . ?
 N11 C7 1.339(4) . ?
 N11 C8 1.376(4) . ?
 N11 C11 1.465(4) . ?
 N12 C7 1.335(4) . ?
 N12 C9 1.366(4) . ?
 N12 C12 1.466(4) . ?
 C1 C4 1.475(5) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.335(5) . ?
 C3 H3 0.9500 . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 H4C 0.9800 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 C10 1.478(4) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.335(5) . ?
 C9 H9 0.9500 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 C16 1.480(4) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.344(4) . ?
 C15 H15 0.9500 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Sm1 O1 67.41(8) . 2_655 ?
 O1 Sm1 O5 179.55(7) . 2_655 ?
 O1 Sm1 O5 179.55(7) 2_655 . ?
 O1 Sm1 O5 112.88(6) . . ?
 O1 Sm1 O5 112.88(6) 2_655 2_655 ?
 O2 Sm1 O1 49.42(6) . . ?
 O2 Sm1 O1 68.61(6) . 2_655 ?
 O2 Sm1 O1 49.42(6) 2_655 2_655 ?
 O2 Sm1 O1 68.61(6) 2_655 . ?
 O2 Sm1 O2 104.80(9) . 2_655 ?
 O2 Sm1 O5 111.29(6) 2_655 2_655 ?
 O2 Sm1 O5 130.96(7) . 2_655 ?
 O2 Sm1 O5 111.29(6) . . ?
 O2 Sm1 O5 130.96(7) 2_655 . ?
 O2 Sm1 O8 66.65(6) . 2_655 ?
 O2 Sm1 O8 114.85(6) 2_655 2_655 ?
 O2 Sm1 O8 114.85(6) . . ?
 O2 Sm1 O8 66.65(6) 2_655 . ?
 O4 Sm1 O1 130.78(6) 2_655 . ?
 O4 Sm1 O1 66.71(6) . . ?
 O4 Sm1 O1 130.78(6) . 2_655 ?
 O4 Sm1 O1 66.71(6) 2_655 2_655 ?
 O4 Sm1 O2 68.59(6) 2_655 2_655 ?
 O4 Sm1 O2 68.59(6) . . ?
 O4 Sm1 O2 123.65(6) 2_655 . ?
 O4 Sm1 O2 123.65(6) . 2_655 ?
 O4 Sm1 O4 162.17(9) . 2_655 ?
 O4 Sm1 O5 49.36(6) 2_655 2_655 ?
 O4 Sm1 O5 113.11(6) . 2_655 ?
 O4 Sm1 O5 113.11(6) 2_655 . ?
 O4 Sm1 O5 49.36(6) . . ?
 O4 Sm1 O8 67.09(6) . . ?
 O4 Sm1 O8 112.53(6) 2_655 . ?
 O4 Sm1 O8 112.53(6) . 2_655 ?
 O4 Sm1 O8 67.09(6) 2_655 2_655 ?
 O5 Sm1 O5 66.82(9) . 2_655 ?
 O7 Sm1 O1 109.72(7) 2_655 . ?
 O7 Sm1 O1 114.16(7) 2_655 2_655 ?
 O7 Sm1 O1 114.16(7) . . ?
 O7 Sm1 O1 109.72(7) . 2_655 ?
 O7 Sm1 O2 163.40(7) 2_655 2_655 ?
 O7 Sm1 O2 163.40(7) . . ?
 O7 Sm1 O2 65.75(7) . 2_655 ?
 O7 Sm1 O2 65.75(7) 2_655 . ?
 O7 Sm1 O4 104.41(6) . . ?
 O7 Sm1 O4 104.41(6) 2_655 2_655 ?
 O7 Sm1 O4 67.17(6) 2_655 . ?
 O7 Sm1 O4 67.17(6) . 2_655 ?
 O7 Sm1 O5 65.45(7) 2_655 . ?
 O7 Sm1 O5 65.45(7) . 2_655 ?
 O7 Sm1 O5 70.50(7) . . ?
 O7 Sm1 O5 70.50(7) 2_655 2_655 ?
 O7 Sm1 O7 126.67(10) . 2_655 ?
 O7 Sm1 O8 129.21(6) 2_655 . ?
 O7 Sm1 O8 129.21(6) . 2_655 ?
 O7 Sm1 O8 49.47(6) 2_655 2_655 ?
 O7 Sm1 O8 49.47(6) . . ?
 O8 Sm1 O1 70.10(7) 2_655 2_655 ?
 O8 Sm1 O1 70.10(7) . . ?
 O8 Sm1 O1 111.90(7) . 2_655 ?
 O8 Sm1 O1 111.90(7) 2_655 . ?
 O8 Sm1 O5 68.54(7) 2_655 2_655 ?
 O8 Sm1 O5 68.55(7) . . ?
 O8 Sm1 O5 109.45(7) . 2_655 ?
 O8 Sm1 O5 109.45(7) 2_655 . ?
 O8 Sm1 O8 177.75(10) . 2_655 ?
 O10 Sm2 O10 180.0 7_556 . ?
 O10 Sm2 O11 130.87(7) 7_556 . ?
 O10 Sm2 O11 130.87(7) . 7_556 ?
 O10 Sm2 O11 49.13(7) 7_556 7_556 ?
 O10 Sm2 O11 49.13(7) . . ?
 O10 Sm2 O14 68.57(6) 7_556 . ?
 O10 Sm2 O14 111.43(6) 7_556 7_556 ?
 O10 Sm2 O14 111.43(6) . . ?
 O10 Sm2 O14 68.57(6) . 7_556 ?
 O11 Sm2 O11 180.000(1) 7_556 . ?
 O13 Sm2 O10 67.55(6) . . ?
 O13 Sm2 O10 112.45(7) . 7_556 ?
 O13 Sm2 O10 112.45(7) 7_556 . ?
 O13 Sm2 O10 67.55(6) 7_556 7_556 ?
 O13 Sm2 O11 113.29(7) . 7_556 ?
 O13 Sm2 O11 113.29(7) 7_556 . ?
 O13 Sm2 O11 66.71(7) . . ?
 O13 Sm2 O11 66.71(7) 7_556 7_556 ?
 O13 Sm2 O13 180.0 7_556 . ?
 O13 Sm2 O14 130.87(7) 7_556 . ?
 O13 Sm2 O14 49.13(7) . . ?
 O13 Sm2 O14 130.87(7) . 7_556 ?
 O13 Sm2 O14 49.13(7) 7_556 7_556 ?
 O14 Sm2 O11 68.33(7) 7_556 . ?
 O14 Sm2 O11 111.67(6) 7_556 7_556 ?
 O14 Sm2 O11 68.33(7) . 7_556 ?
 O14 Sm2 O11 111.67(6) . . ?
 O14 Sm2 O14 180.0 . 7_556 ?
 O16 Sm2 O10 67.28(7) 7_556 . ?
 O16 Sm2 O10 112.72(7) . . ?
 O16 Sm2 O10 112.72(7) 7_556 7_556 ?
 O16 Sm2 O10 67.28(7) . 7_556 ?
 O16 Sm2 O11 112.44(7) . 7_556 ?
 O16 Sm2 O11 67.56(7) . . ?
 O16 Sm2 O11 67.56(7) 7_556 7_556 ?
 O16 Sm2 O11 112.44(7) 7_556 . ?
 O16 Sm2 O13 68.87(6) 7_556 7_556 ?
 O16 Sm2 O13 68.87(6) . . ?
 O16 Sm2 O13 111.13(6) 7_556 . ?
 O16 Sm2 O13 111.13(6) . 7_556 ?
 O16 Sm2 O14 110.33(7) . 7_556 ?
 O16 Sm2 O14 69.67(7) . . ?
 O16 Sm2 O14 110.33(7) 7_556 . ?
 O16 Sm2 O14 69.67(7) 7_556 7_556 ?
 O16 Sm2 O16 180.00(9) . 7_556 ?
 O18 Sm2 O10 69.14(7) 7_556 7_556 ?
 O18 Sm2 O10 69.14(7) . . ?
 O18 Sm2 O10 110.86(7) . 7_556 ?
 O18 Sm2 O10 110.86(7) 7_556 . ?
 O18 Sm2 O11 112.42(6) 7_556 7_556 ?
 O18 Sm2 O11 112.42(6) . . ?
 O18 Sm2 O11 67.58(6) . 7_556 ?
 O18 Sm2 O11 67.58(6) 7_556 . ?
 O18 Sm2 O13 66.61(7) 7_556 7_556 ?
 O18 Sm2 O13 113.39(7) 7_556 . ?
 O18 Sm2 O13 113.39(7) . 7_556 ?
 O18 Sm2 O13 66.61(7) . . ?
 O18 Sm2 O14 115.59(7) . 7_556 ?
 O18 Sm2 O14 64.41(7) 7_556 7_556 ?
 O18 Sm2 O14 64.41(7) . . ?
 O18 Sm2 O14 115.59(7) 7_556 . ?
 O18 Sm2 O16 50.04(6) . 7_556 ?
 O18 Sm2 O16 50.04(6) 7_556 . ?
 O18 Sm2 O16 129.96(6) 7_556 7_556 ?
 O18 Sm2 O16 129.96(6) . . ?
 O18 Sm2 O18 180.00(8) 7_556 . ?
 N1 O1 Sm1 95.92(16) . . ?
 N1 O2 Sm1 97.36(16) . . ?
 N2 O4 Sm1 98.03(15) . . ?
 N2 O5 Sm1 95.12(16) . . ?
 N3 O7 Sm1 97.90(17) . . ?
 N3 O8 Sm1 95.29(16) . . ?
 N4 O10 Sm2 97.17(16) . . ?
 N4 O11 Sm2 96.19(17) . . ?
 N5 O13 Sm2 97.05(15) . . ?
 N5 O14 Sm2 95.91(17) . . ?
 N6 O16 Sm2 95.50(16) . . ?
 N6 O18 Sm2 98.16(16) 7_556 . ?
 O2 N1 O1 117.3(2) . . ?
 O3 N1 O1 121.6(3) . . ?
 O3 N1 O2 121.2(3) . . ?
 O5 N2 O4 117.0(2) . . ?
 O6 N2 O4 121.4(2) . . ?
 O6 N2 O5 121.6(3) . . ?
 O7 N3 Sm1 57.48(15) . . ?
 O7 N3 O8 116.7(3) . . ?
 O8 N3 Sm1 59.72(14) . . ?
 O9 N3 Sm1 173.0(2) . . ?
 O9 N3 O7 121.6(3) . . ?
 O9 N3 O8 121.7(3) . . ?
 O10 N4 O11 116.9(2) . . ?
 O12 N4 O10 121.5(3) . . ?
 O12 N4 O11 121.6(3) . . ?
 O13 N5 O14 117.4(2) . . ?
 O15 N5 O13 121.8(3) . . ?
 O15 N5 O14 120.8(3) . . ?
 O16 N6 Sm2 59.31(14) . . ?
 O17 N6 Sm2 177.2(2) . . ?
 O17 N6 O16 122.0(3) . . ?
 O17 N6 O18 121.8(3) . 7_556 ?
 O18 N6 Sm2 56.96(14) 7_556 . ?
 O18 N6 O16 116.2(2) 7_556 . ?
 C1 N7 C2 108.8(3) . . ?
 C1 N7 C5 124.5(3) . . ?
 C2 N7 C5 126.6(3) . . ?
 C1 N8 C3 108.9(3) . . ?
 C1 N8 C6 125.9(3) . . ?
 C3 N8 C6 125.2(3) . . ?
 C13 N9 C14 109.7(3) . . ?
 C13 N9 C17 125.4(3) . . ?
 C14 N9 C17 124.9(3) . . ?
 C13 N10 C15 109.0(3) . . ?
 C13 N10 C18 126.3(3) . . ?
 C15 N10 C18 124.7(3) . . ?
 C7 N11 C8 109.5(3) . . ?
 C7 N11 C11 124.5(3) . . ?
 C8 N11 C11 126.0(3) . . ?
 C7 N12 C9 109.1(3) . . ?
 C7 N12 C12 125.5(3) . . ?
 C9 N12 C12 125.2(3) . . ?
 N7 C1 N8 107.6(3) . . ?
 N7 C1 C4 126.4(3) . . ?
 N8 C1 C4 126.0(3) . . ?
 N7 C2 H2 126.3 . . ?
 C3 C2 N7 107.4(3) . . ?
 C3 C2 H2 126.3 . . ?
 N8 C3 H3 126.3 . . ?
 C2 C3 N8 107.3(3) . . ?
 C2 C3 H3 126.3 . . ?
 C1 C4 H4A 109.5 . . ?
 C1 C4 H4B 109.5 . . ?
 C1 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 N7 C5 H5A 109.5 . . ?
 N7 C5 H5B 109.5 . . ?
 N7 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 N8 C6 H6A 109.5 . . ?
 N8 C6 H6B 109.5 . . ?
 N8 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 N11 C7 C10 125.4(3) . . ?
 N12 C7 N11 106.9(3) . . ?
 N12 C7 C10 127.7(3) . . ?
 N11 C8 H8 126.8 . . ?
 C9 C8 N11 106.5(3) . . ?
 C9 C8 H8 126.8 . . ?
 N12 C9 H9 126.0 . . ?
 C8 C9 N12 108.0(3) . . ?
 C8 C9 H9 126.0 . . ?
 C7 C10 H10A 109.5 . . ?
 C7 C10 H10B 109.5 . . ?
 C7 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 N11 C11 H11A 109.5 . . ?
 N11 C11 H11B 109.5 . . ?
 N11 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 N12 C12 H12A 109.5 . . ?
 N12 C12 H12B 109.5 . . ?
 N12 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 N9 C13 N10 107.3(3) . . ?
 N9 C13 C16 126.4(3) . . ?
 N10 C13 C16 126.3(3) . . ?
 N9 C14 H14 126.6 . . ?
 C15 C14 N9 106.8(3) . . ?
 C15 C14 H14 126.6 . . ?
 N10 C15 H15 126.3 . . ?
 C14 C15 N10 107.3(3) . . ?
 C14 C15 H15 126.3 . . ?
 C13 C16 H16A 109.5 . . ?
 C13 C16 H16B 109.5 . . ?
 C13 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 N9 C17 H17A 109.5 . . ?
 N9 C17 H17B 109.5 . . ?
 N9 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 N10 C18 H18A 109.5 . . ?
 N10 C18 H18B 109.5 . . ?
 N10 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
 C2 H2 O15 0.95 2.52 3.455(5) 170.2 .
 C4 H4A O14 0.98 2.40 3.211(4) 139.4 5_666
 C4 H4B O16 0.98 2.52 3.317(4) 138.5 3_545
 C6 H6B O9 0.98 2.39 3.266(4) 148.8 .
 C6 H6C O16 0.98 2.39 3.267(4) 148.4 3_545
 C9 H9 O9 0.95 2.57 3.093(4) 115.3 3_455
 C10 H10B O17 0.98 2.54 3.301(4) 134.7 3
 C11 H11A O18 0.98 2.45 3.135(4) 126.6 1_565
 C11 H11C O4 0.98 2.54 3.427(4) 150.8 1_565
 C12 H12B O6 0.98 2.43 3.257(4) 142.0 .
 C15 H15 O4 0.95 2.35 3.196(4) 148.8 .
 C17 H17A O1 0.98 2.41 3.378(4) 167.8 3_455
 C17 H17C O11 0.98 2.59 3.485(4) 151.5 .
 C17 H17C O12 0.98 2.60 3.385(4) 137.2 .
 C18 H18A O7 0.98 2.45 3.374(4) 157.8 3_445

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Sm1 O1 N1 O2 -0.5(2) . . . . ?
 Sm1 O1 N1 O3 179.2(2) . . . . ?
 Sm1 O2 N1 O1 0.5(2) . . . . ?
 Sm1 O2 N1 O3 -179.2(2) . . . . ?
 Sm1 O4 N2 O5 -7.2(3) . . . . ?
 Sm1 O4 N2 O6 172.8(2) . . . . ?
 Sm1 O5 N2 O4 7.0(3) . . . . ?
 Sm1 O5 N2 O6 -173.0(2) . . . . ?
 Sm1 O7 N3 O8 -8.1(3) . . . . ?
 Sm1 O7 N3 O9 171.8(3) . . . . ?
 Sm1 O8 N3 O7 7.9(3) . . . . ?
 Sm1 O8 N3 O9 -172.0(3) . . . . ?
 Sm2 O10 N4 O11 -8.1(2) . . . . ?
 Sm2 O10 N4 O12 170.9(2) . . . . ?
 Sm2 O11 N4 O10 8.0(2) . . . . ?
 Sm2 O11 N4 O12 -170.9(2) . . . . ?
 Sm2 O13 N5 O14 -7.0(3) . . . . ?
 Sm2 O13 N5 O15 172.9(2) . . . . ?
 Sm2 O14 N5 O13 6.9(3) . . . . ?
 Sm2 O14 N5 O15 -173.0(2) . . . . ?
 Sm2 O16 N6 O17 177.1(2) . . . . ?
 Sm2 O16 N6 O18 -3.3(2) . . . 7_556 ?
 O1 Sm1 O1 N1 -80.28(15) 2_655 . . . ?
 O1 Sm1 O2 N1 77.72(15) 2_655 . . . ?
 O1 Sm1 O2 N1 -0.30(14) . . . . ?
 O1 Sm1 O4 N2 -175.34(15) 2_655 . . . ?
 O1 Sm1 O4 N2 162.12(18) . . . . ?
 O1 Sm1 O5 N2 -26.00(18) . . . . ?
 O1 Sm1 O7 N3 -97.78(17) 2_655 . . . ?
 O1 Sm1 O7 N3 -24.42(19) . . . . ?
 O1 Sm1 O8 N3 93.18(18) 2_655 . . . ?
 O1 Sm1 O8 N3 147.32(19) . . . . ?
 O1 Sm1 N3 O7 157.83(17) . . . . ?
 O1 Sm1 N3 O7 91.52(18) 2_655 . . . ?
 O1 Sm1 N3 O8 -30.52(18) . . . . ?
 O1 Sm1 N3 O8 -96.83(17) 2_655 . . . ?
 O2 Sm1 O1 N1 -133.86(16) 2_655 . . . ?
 O2 Sm1 O1 N1 0.29(14) . . . . ?
 O2 Sm1 O2 N1 43.41(13) 2_655 . . . ?
 O2 Sm1 O4 N2 -144.17(17) . . . . ?
 O2 Sm1 O4 N2 121.90(16) 2_655 . . . ?
 O2 Sm1 O5 N2 27.62(18) . . . . ?
 O2 Sm1 O5 N2 -106.92(17) 2_655 . . . ?
 O2 Sm1 O7 N3 -16.6(3) . . . . ?
 O2 Sm1 O7 N3 -74.61(18) 2_655 . . . ?
 O2 Sm1 O8 N3 72.76(18) 2_655 . . . ?
 O2 Sm1 O8 N3 168.89(17) . . . . ?
 O2 Sm1 N3 O7 93.18(17) 2_655 . . . ?
 O2 Sm1 N3 O7 172.82(15) . . . . ?
 O2 Sm1 N3 O8 -95.17(18) 2_655 . . . ?
 O2 Sm1 N3 O8 -15.5(2) . . . . ?
 O4 Sm1 O1 N1 81.40(15) . . . . ?
 O4 Sm1 O1 N1 -102.70(16) 2_655 . . . ?
 O4 Sm1 O2 N1 -77.39(15) . . . . ?
 O4 Sm1 O2 N1 117.29(15) 2_655 . . . ?
 O4 Sm1 O4 N2 -7.71(15) 2_655 . . . ?
 O4 Sm1 O5 N2 172.00(16) 2_655 . . . ?
 O4 Sm1 O5 N2 -4.09(15) . . . . ?
 O4 Sm1 O7 N3 46.17(18) . . . . ?
 O4 Sm1 O7 N3 -150.44(19) 2_655 . . . ?
 O4 Sm1 O8 N3 20.32(19) 2_655 . . . ?
 O4 Sm1 O8 N3 -140.35(19) . . . . ?
 O4 Sm1 N3 O7 27.05(17) 2_655 . . . ?
 O4 Sm1 N3 O7 -135.59(18) . . . . ?
 O4 Sm1 N3 O8 36.06(17) . . . . ?
 O4 Sm1 N3 O8 -161.29(18) 2_655 . . . ?
 O5 Sm1 O1 N1 99.35(15) . . . . ?
 O5 Sm1 O2 N1 -179.98(14) 2_655 . . . ?
 O5 Sm1 O2 N1 -102.76(16) . . . . ?
 O5 Sm1 O4 N2 4.10(15) . . . . ?
 O5 Sm1 O4 N2 -17.43(18) 2_655 . . . ?
 O5 Sm1 O5 N2 154.4(2) 2_655 . . . ?
 O5 Sm1 O7 N3 155.33(19) 2_655 . . . ?
 O5 Sm1 O7 N3 82.63(18) . . . . ?
 O5 Sm1 O8 N3 -86.76(18) . . . . ?
 O5 Sm1 O8 N3 -32.73(19) 2_655 . . . ?
 O5 Sm1 N3 O7 -22.32(17) 2_655 . . . ?
 O5 Sm1 N3 O7 -88.21(18) . . . . ?
 O5 Sm1 N3 O8 83.44(17) . . . . ?
 O5 Sm1 N3 O8 149.33(18) 2_655 . . . ?
 O7 Sm1 O1 N1 177.36(14) . . . . ?
 O7 Sm1 O1 N1 28.48(16) 2_655 . . . ?
 O7 Sm1 O2 N1 -9.7(3) . . . . ?
 O7 Sm1 O2 N1 -151.11(17) 2_655 . . . ?
 O7 Sm1 O4 N2 -72.44(17) 2_655 . . . ?
 O7 Sm1 O4 N2 51.67(17) . . . . ?
 O7 Sm1 O5 N2 76.12(17) 2_655 . . . ?
 O7 Sm1 O5 N2 -134.77(18) . . . . ?
 O7 Sm1 O7 N3 118.23(18) 2_655 . . . ?
 O7 Sm1 O8 N3 -4.56(16) . . . . ?
 O7 Sm1 O8 N3 -113.02(18) 2_655 . . . ?
 O7 Sm1 N3 O7 -82.3(2) 2_655 . . . ?
 O7 Sm1 N3 O8 171.7(3) . . . . ?
 O7 Sm1 N3 O8 89.39(19) 2_655 . . . ?
 O8 Sm1 O1 N1 154.25(16) . . . . ?
 O8 Sm1 O1 N1 -24.66(16) 2_655 . . . ?
 O8 Sm1 O2 N1 -27.36(17) . . . . ?
 O8 Sm1 O2 N1 154.47(17) 2_655 . . . ?
 O8 Sm1 O4 N2 84.85(17) . . . . ?
 O8 Sm1 O4 N2 -92.74(17) 2_655 . . . ?
 O8 Sm1 O5 N2 -81.74(17) . . . . ?
 O8 Sm1 O5 N2 99.35(17) 2_655 . . . ?
 O8 Sm1 O7 N3 4.63(16) . . . . ?
 O8 Sm1 O7 N3 -177.75(16) 2_655 . . . ?
 O8 Sm1 N3 O7 4.0(3) 2_655 . . . ?
 O8 Sm1 N3 O7 -171.7(3) . . . . ?
 O8 Sm1 N3 O8 175.61(19) 2_655 . . . ?
 O10 Sm2 O11 N4 -4.63(14) . . . . ?
 O10 Sm2 O11 N4 175.37(14) 7_556 . . . ?
 O10 Sm2 O13 N5 32.30(18) 7_556 . . . ?
 O10 Sm2 O13 N5 -147.70(18) . . . . ?
 O10 Sm2 O14 N5 -155.85(18) 7_556 . . . ?
 O10 Sm2 O14 N5 24.15(18) . . . . ?
 O10 Sm2 O16 N6 100.70(16) . . . . ?
 O10 Sm2 O16 N6 -79.30(16) 7_556 . . . ?
 O10 Sm2 O18 N6 104.64(16) 7_556 . . 7_556 ?
 O10 Sm2 O18 N6 -75.36(16) . . . 7_556 ?
 O10 Sm2 N6 O16 89.41(17) 7_556 . . . ?
 O10 Sm2 N6 O16 -90.59(17) . . . . ?
 O10 Sm2 N6 O18 85.93(16) . . . 7_556 ?
 O10 Sm2 N6 O18 -94.07(16) 7_556 . . 7_556 ?
 O11 Sm2 O10 N4 -175.34(14) 7_556 . . . ?
 O11 Sm2 O10 N4 4.66(14) . . . . ?
 O11 Sm2 O13 N5 158.66(18) . . . . ?
 O11 Sm2 O13 N5 -21.34(18) 7_556 . . . ?
 O11 Sm2 O14 N5 151.05(18) 7_556 . . . ?
 O11 Sm2 O14 N5 -28.95(18) . . . . ?
 O11 Sm2 O16 N6 -99.18(16) 7_556 . . . ?
 O11 Sm2 O16 N6 80.82(16) . . . . ?
 O11 Sm2 O18 N6 -99.20(16) . . . 7_556 ?
 O11 Sm2 O18 N6 80.80(16) 7_556 . . 7_556 ?
 O11 Sm2 N6 O16 -88.18(16) . . . . ?
 O11 Sm2 N6 O16 91.82(16) 7_556 . . . ?
 O11 Sm2 N6 O18 88.34(16) . . . 7_556 ?
 O11 Sm2 N6 O18 -91.66(16) 7_556 . . 7_556 ?
 O13 Sm2 O10 N4 -73.33(16) . . . . ?
 O13 Sm2 O10 N4 106.67(16) 7_556 . . . ?
 O13 Sm2 O11 N4 -104.85(15) 7_556 . . . ?
 O13 Sm2 O11 N4 75.15(15) . . . . ?
 O13 Sm2 O14 N5 176.05(15) 7_556 . . . ?
 O13 Sm2 O14 N5 -3.95(15) . . . . ?
 O13 Sm2 O16 N6 153.43(18) . . . . ?
 O13 Sm2 O16 N6 -26.57(18) 7_556 . . . ?
 O13 Sm2 O18 N6 30.92(17) 7_556 . . 7_556 ?
 O13 Sm2 O18 N6 -149.08(17) . . . 7_556 ?
 O13 Sm2 N6 O16 155.33(16) 7_556 . . . ?
 O13 Sm2 N6 O16 -24.67(16) . . . . ?
 O13 Sm2 N6 O18 -28.15(16) 7_556 . . 7_556 ?
 O13 Sm2 N6 O18 151.85(16) . . . 7_556 ?
 O14 Sm2 O10 N4 84.00(16) 7_556 . . . ?
 O14 Sm2 O10 N4 -96.00(16) . . . . ?
 O14 Sm2 O11 N4 95.52(16) . . . . ?
 O14 Sm2 O11 N4 -84.48(16) 7_556 . . . ?
 O14 Sm2 O13 N5 -176.02(15) 7_556 . . . ?
 O14 Sm2 O13 N5 3.98(15) . . . . ?
 O14 Sm2 O16 N6 26.21(17) 7_556 . . . ?
 O14 Sm2 O16 N6 -153.79(17) . . . . ?
 O14 Sm2 O18 N6 -23.40(17) 7_556 . . 7_556 ?
 O14 Sm2 O18 N6 156.60(17) . . . 7_556 ?
 O14 Sm2 N6 O16 24.49(16) . . . . ?
 O14 Sm2 N6 O16 -155.51(16) 7_556 . . . ?
 O14 Sm2 N6 O18 -158.99(16) . . . 7_556 ?
 O14 Sm2 N6 O18 21.01(16) 7_556 . . 7_556 ?
 O16 Sm2 O10 N4 160.09(17) 7_556 . . . ?
 O16 Sm2 O10 N4 -19.91(17) . . . . ?
 O16 Sm2 O11 N4 150.86(16) . . . . ?
 O16 Sm2 O11 N4 -29.14(16) 7_556 . . . ?
 O16 Sm2 O13 N5 84.88(17) . . . . ?
 O16 Sm2 O13 N5 -95.12(17) 7_556 . . . ?
 O16 Sm2 O14 N5 -83.13(17) . . . . ?
 O16 Sm2 O14 N5 96.87(17) 7_556 . . . ?
 O16 Sm2 O18 N6 1.93(14) 7_556 . . 7_556 ?
 O16 Sm2 O18 N6 -178.07(14) . . . 7_556 ?
 O16 Sm2 N6 O16 180.000(2) 7_556 . . . ?
 O16 Sm2 N6 O18 176.5(3) . . . 7_556 ?
 O16 Sm2 N6 O18 -3.5(3) 7_556 . . 7_556 ?
 O18 Sm2 O10 N4 34.26(17) 7_556 . . . ?
 O18 Sm2 O10 N4 -145.74(17) . . . . ?
 O18 Sm2 O11 N4 -154.68(17) 7_556 . . . ?
 O18 Sm2 O11 N4 25.32(17) . . . . ?
 O18 Sm2 O13 N5 -71.65(17) . . . . ?
 O18 Sm2 O13 N5 108.35(17) 7_556 . . . ?
 O18 Sm2 O14 N5 -103.60(16) 7_556 . . . ?
 O18 Sm2 O14 N5 76.40(16) . . . . ?
 O18 Sm2 O16 N6 -178.09(14) . . . . ?
 O18 Sm2 O16 N6 1.91(14) 7_556 . . . ?
 O18 Sm2 N6 O16 3.5(3) . . . . ?
 O18 Sm2 N6 O16 -176.5(3) 7_556 . . . ?
 O18 Sm2 N6 O18 180.000(2) . . . 7_556 ?
 N7 C2 C3 N8 0.2(4) . . . . ?
 N9 C14 C15 N10 -0.1(4) . . . . ?
 N11 C8 C9 N12 0.0(3) . . . . ?
 C1 N7 C2 C3 -0.1(4) . . . . ?
 C1 N8 C3 C2 -0.1(4) . . . . ?
 C2 N7 C1 N8 0.1(4) . . . . ?
 C2 N7 C1 C4 179.4(3) . . . . ?
 C3 N8 C1 N7 0.1(4) . . . . ?
 C3 N8 C1 C4 -179.3(3) . . . . ?
 C5 N7 C1 N8 178.4(3) . . . . ?
 C5 N7 C1 C4 -2.2(5) . . . . ?
 C5 N7 C2 C3 -178.4(3) . . . . ?
 C6 N8 C1 N7 -179.9(3) . . . . ?
 C6 N8 C1 C4 0.7(5) . . . . ?
 C6 N8 C3 C2 179.8(3) . . . . ?
 C7 N11 C8 C9 0.7(3) . . . . ?
 C7 N12 C9 C8 -0.8(3) . . . . ?
 C8 N11 C7 N12 -1.2(3) . . . . ?
 C8 N11 C7 C10 177.8(3) . . . . ?
 C9 N12 C7 N11 1.2(3) . . . . ?
 C9 N12 C7 C10 -177.8(3) . . . . ?
 C11 N11 C7 N12 178.3(2) . . . . ?
 C11 N11 C7 C10 -2.7(5) . . . . ?
 C11 N11 C8 C9 -178.8(3) . . . . ?
 C12 N12 C7 N11 176.3(3) . . . . ?
 C12 N12 C7 C10 -2.7(5) . . . . ?
 C12 N12 C9 C8 -175.9(3) . . . . ?
 C13 N9 C14 C15 0.1(4) . . . . ?
 C13 N10 C15 C14 0.1(4) . . . . ?
 C14 N9 C13 N10 -0.1(3) . . . . ?
 C14 N9 C13 C16 178.6(3) . . . . ?
 C15 N10 C13 N9 0.0(4) . . . . ?
 C15 N10 C13 C16 -178.7(3) . . . . ?
 C17 N9 C13 N10 177.8(3) . . . . ?
 C17 N9 C13 C16 -3.5(5) . . . . ?
 C17 N9 C14 C15 -177.8(3) . . . . ?
 C18 N10 C13 N9 -177.9(3) . . . . ?
 C18 N10 C13 C16 3.4(5) . . . . ?
 C18 N10 C15 C14 178.0(3) . . . . ?

