#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7052101
loop_
_publ_author_name
'Deacon, Glen B.'
'Harika, Rita'
'Junk, Peter C.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Structural versatility in hydrated rare earth(iii)
 1,2-benzenedisulfonates
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              634
_journal_paper_doi               10.1039/b614681c
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety
'C6 H16 O12 S2 Sm, C12 H16 O16 S4 Sm, 8.25(H2 O)'
_chemical_formula_sum            'C18 H48.5 O36.25 S6 Sm2'
_chemical_formula_weight         1338.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.4760(10)
_cell_angle_beta                 98.6790(10)
_cell_angle_gamma                100.9670(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6666(5)
_cell_length_b                   14.2258(6)
_cell_length_c                   19.4202(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      37.4
_cell_measurement_theta_min      2.4
_cell_volume                     2237.55(18)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max .98
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46087
_diffrn_reflns_theta_full        37.5
_diffrn_reflns_theta_max         37.56
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  .79
_exptl_absorpt_correction_T_min  .57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       plate
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.152
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     622
_refine_ls_number_reflns         18268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .025
_refine_ls_shift/su_max          .038
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/(sig^2(F) + .0003F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .037
_refine_ls_wR_factor_ref         .035
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         12.582
_reflns_Friedel_coverage         0
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              -24
_reflns_limit_l_max              32
_reflns_limit_l_min              -33
_reflns_number_gt                18268
_reflns_number_total             22980
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b614681c.txt
_cod_data_source_block           rh236
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7052101
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 .767819(9) -.154282(6) .276434(5) .01130(3) Uani ? ? 1.00000 ? ?
Sm2 1.255405(9) .343328(6) .277636(4) .00955(3) Uani ? ? 1.00000 ? ?
C111 .6328(2) .09829(13) .41079(10) .0147(5) Uani ? ? 1.00000 ? ?
S111 .58754(5) .07321(3) .31493(2) .01361(13) Uani ? ? 1.00000 ? ?
O1111 .63881(16) -.01758(10) .28608(8) .0182(4) Uani ? ? 1.00000 ? ?
O1112 .41372(15) .05811(10) .29457(8) .0196(5) Uani ? ? 1.00000 ? ?
O1113 .67229(17) .15832(10) .29503(8) .0193(5) Uani ? ? 1.00000 ? ?
C112 .7833(2) .10234(13) .45224(10) .0142(5) Uani ? ? 1.00000 ? ?
S112 .95617(5) .07968(3) .41699(2) .01308(13) Uani ? ? 1.00000 ? ?
O1121 .91790(15) -.02777(9) .38292(7) .0159(4) Uani ? ? 1.00000 ? ?
O1122 1.09037(15) .10964(11) .47784(8) .0203(5) Uani ? ? 1.00000 ? ?
O1123 .97937(16) .13610(10) .36392(8) .0181(5) Uani ? ? 1.00000 ? ?
C113 .8008(2) .11955(15) .52688(11) .0191(6) Uani ? ? 1.00000 ? ?
C114 .6734(2) .13469(16) .56087(11) .0226(7) Uani ? ? 1.00000 ? ?
C115 .5259(2) .13122(15) .51999(12) .0227(7) Uani ? ? 1.00000 ? ?
C116 .5061(2) .11336(14) .44522(11) .0193(6) Uani ? ? 1.00000 ? ?
O101 .6687(2) -.18516(13) .15039(9) .0352(7) Uani ? ? 1.00000 ? ?
O102 .48741(16) -.22284(11) .27381(9) .0254(6) Uani ? ? 1.00000 ? ?
O103 .77126(16) -.22152(10) .38099(7) .0186(4) Uani ? ? 1.00000 ? ?
O104 .93571(19) -.03003(12) .23292(10) .0296(6) Uani ? ? 1.00000 ? ?
O105 1.02450(16) -.19187(11) .27649(9) .0232(5) Uani ? ? 1.00000 ? ?
O106 .72253(16) -.33269(10) .23110(8) .0222(5) Uani ? ? 1.00000 ? ?
C211 1.1343(2) .59698(12) .40603(9) .0134(5) Uani ? ? 1.00000 ? ?
S211 1.09234(5) .57546(3) .31019(2) .01265(13) Uani ? ? 1.00000 ? ?
O2111 1.14158(15) .48407(9) .28052(7) .0156(4) Uani ? ? 1.00000 ? ?
O2112 .91856(15) .56142(10) .28894(8) .0194(5) Uani ? ? 1.00000 ? ?
O2113 1.17939(16) .66179(10) .29299(8) .0180(5) Uani ? ? 1.00000 ? ?
C212 1.2833(2) .59920(13) .44761(9) .0134(5) Uani ? ? 1.00000 ? ?
S212 1.45832(5) .57942(3) .41290(2) .01157(12) Uani ? ? 1.00000 ? ?
O2121 1.42021(15) .47231(9) .37595(7) .0150(4) Uani ? ? 1.00000 ? ?
O2122 1.58978(15) .60495(10) .47479(7) .0183(4) Uani ? ? 1.00000 ? ?
O2123 1.48396(15) .64067(10) .36361(7) .0172(4) Uani ? ? 1.00000 ? ?
C213 1.2991(2) .61413(15) .52239(10) .0184(6) Uani ? ? 1.00000 ? ?
C214 1.1708(2) .62831(16) .55534(11) .0223(7) Uani ? ? 1.00000 ? ?
C215 1.0253(2) .62772(16) .51454(11) .0220(7) Uani ? ? 1.00000 ? ?
C216 1.0070(2) .61166(15) .44026(11) .0189(6) Uani ? ? 1.00000 ? ?
C221 1.0314(2) .41898(14) .09549(10) .0178(6) Uani ? ? 1.00000 ? ?
S221 .99446(5) .29064(4) .09216(2) .01734(14) Uani ? ? 1.00000 ? ?
O2211 1.10353(17) .28431(10) .15564(7) .0204(5) Uani ? ? 1.00000 ? ?
O2212 .82676(17) .26364(12) .09794(9) .0298(6) Uani ? ? 1.00000 ? ?
O2213 1.02303(19) .23499(11) .02467(8) .0260(5) Uani ? ? 1.00000 ? ?
C222 1.1843(2) .48413(14) .11515(10) .0174(6) Uani ? ? 1.00000 ? ?
S222 1.36875(5) .44646(4) .13205(2) .01779(14) Uani ? ? 1.00000 ? ?
O2221 1.39248(15) .43391(11) .20526(7) .0190(5) Uani ? ? 1.00000 ? ?
O2222 1.49244(17) .52834(12) .12680(8) .0285(6) Uani ? ? 1.00000 ? ?
O2223 1.35432(17) .35515(12) .07697(8) .0254(5) Uani ? ? 1.00000 ? ?
C223 1.1966(3) .58455(15) .12031(11) .0252(7) Uani ? ? 1.00000 ? ?
C224 1.0603(4) .62084(18) .10513(13) .0344(10) Uani ? ? 1.00000 ? ?
C225 .9109(3) .5557(2) .08343(13) .0329(9) Uani ? ? 1.00000 ? ?
C226 .8966(3) .45643(18) .07918(12) .0256(7) Uani ? ? 1.00000 ? ?
O201 1.20000(17) .16120(10) .23982(8) .0198(5) Uani ? ? 1.00000 ? ?
O202 .98682(15) .29490(10) .29797(8) .0190(5) Uani ? ? 1.00000 ? ?
O203 1.27657(16) .27887(10) .38474(7) .0174(4) Uani ? ? 1.00000 ? ?
O204 1.50808(16) .30272(11) .27699(9) .0241(5) Uani ? ? 1.00000 ? ?
O01 .76156(16) -.63236(11) .22567(9) .0227(5) Uani ? ? 1.00000 ? ?
O02 .4993(2) -.33919(14) .04121(9) .0369(7) Uani ? ? 1.00000 ? ?
O03 .26863(17) -.13394(11) .21433(8) .0217(5) Uani ? ? 1.00000 ? ?
O04 .6328(4) .1244(2) .13792(18) .0273(12) Uani ? ? .50000 ? ?
O05 1.3570(4) .1605(2) .06107(17) .0265(11) Uani ? ? .50000 ? ?
O06 .5550(4) -.0753(2) .06639(16) .0245(11) Uani ? ? .50000 ? ?
O07 .2407(4) -.1191(2) .07857(16) .0283(12) Uani ? ? .50000 ? ?
O08 1.1071(4) .0460(2) .10158(18) .0302(12) Uani ? ? .50000 ? ?
O09 .3055(4) -.1832(3) .06933(19) .0374(15) Uani ? ? .50000 ? ?
O010 .9728(6) -.0544(3) .0883(2) .057(2) Uani ? ? .50000 ? ?
O011 .4707(6) .0042(4) .0690(3) .066(3) Uani ? ? .50000 ? ?
O012 1.2315(6) .1029(3) .0953(2) .060(2) Uani ? ? .50000 ? ?
O013 .7613(8) .0870(5) .1626(4) .029(2) Uani ? ? .25000 ? ?
O014 .7984(9) -.0087(6) .1139(4) .041(3) Uani ? ? .25000 ? ?
O015 .8216(9) -.1073(6) .0546(4) .042(3) Uani ? ? .25000 ? ?
H113 .90152 .12079 .55522 .02300 Uiso ? ? 1.00000 ? ?
H114 .68719 .14695 .61200 .02800 Uiso ? ? 1.00000 ? ?
H115 .43872 .14065 .54292 .02800 Uiso ? ? 1.00000 ? ?
H116 .40460 .11141 .41696 .02400 Uiso ? ? 1.00000 ? ?
H213 1.39883 .61406 .55082 .02300 Uiso ? ? 1.00000 ? ?
H214 1.18297 .63823 .60631 .02800 Uiso ? ? 1.00000 ? ?
H215 .93780 .63803 .53726 .02700 Uiso ? ? 1.00000 ? ?
H216 .90600 .61076 .41226 .02400 Uiso ? ? 1.00000 ? ?
H223 1.30134 .62950 .13435 .03200 Uiso ? ? 1.00000 ? ?
H224 1.06945 .69036 .10978 .04300 Uiso ? ? 1.00000 ? ?
H225 .81721 .57981 .07145 .04000 Uiso ? ? 1.00000 ? ?
H226 .79190 .41220 .06462 .03200 Uiso ? ? 1.00000 ? ?
H101a .63223 -.13294 .15000 .05200 Uiso ? ? 1.00000 ? ?
H101b .74131 -.17121 .11281 .05200 Uiso ? ? 1.00000 ? ?
H102a .41452 -.20167 .25960 .03700 Uiso ? ? 1.00000 ? ?
H102b .45317 -.27002 .28678 .03700 Uiso ? ? 1.00000 ? ?
H103a .69754 -.26974 .38165 .02800 Uiso ? ? 1.00000 ? ?
H103b .79522 -.18690 .42179 .02800 Uiso ? ? 1.00000 ? ?
H104a .91603 -.01670 .20051 .04300 Uiso ? ? 1.00000 ? ?
H104b .96477 .03118 .25386 .04300 Uiso ? ? 1.00000 ? ?
H105a 1.07916 -.16633 .25437 .03500 Uiso ? ? 1.00000 ? ?
H105b 1.05543 -.24028 .28486 .03500 Uiso ? ? 1.00000 ? ?
H106a .64686 -.37751 .20205 .03300 Uiso ? ? 1.00000 ? ?
H106b .77841 -.36159 .24862 .03300 Uiso ? ? 1.00000 ? ?
H201a 1.17949 .13391 .20022 .03000 Uiso ? ? 1.00000 ? ?
H201b 1.26104 .12641 .25392 .03000 Uiso ? ? 1.00000 ? ?
H202a .91311 .30947 .27633 .02800 Uiso ? ? 1.00000 ? ?
H202b .94706 .25061 .30938 .02800 Uiso ? ? 1.00000 ? ?
H203a 1.31235 .30899 .42473 .02500 Uiso ? ? 1.00000 ? ?
H203b 1.20009 .23616 .38802 .02500 Uiso ? ? 1.00000 ? ?
H204a 1.58073 .32869 .26377 .03500 Uiso ? ? 1.00000 ? ?
H204b 1.55121 .25834 .28582 .03500 Uiso ? ? 1.00000 ? ?
H01a .80159 -.57724 .23079 .03400 Uiso ? ? 1.00000 ? ?
H01b .77140 -.64473 .18248 .03400 Uiso ? ? 1.00000 ? ?
H02a .49636 -.39847 .05348 .05600 Uiso ? ? 1.00000 ? ?
H02b .54603 -.34604 .00000 .05600 Uiso ? ? 1.00000 ? ?
H03a .30191 -.07574 .23171 .03300 Uiso ? ? 1.00000 ? ?
H03b .26524 -.14804 .17413 .03300 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 97 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 72.5 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 12 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Sm ? 0 4 -.533 3.442 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1111 Sm1 O1121 . . . 73.61(4) ?
O1111 Sm1 O101 . . . 83.85(6) ?
O1111 Sm1 O102 . . . 73.82(5) ?
O1111 Sm1 O103 . . . 112.73(5) ?
O1111 Sm1 O104 . . . 74.18(6) ?
O1111 Sm1 O105 . . . 141.72(5) ?
O1111 Sm1 O106 . . . 143.64(4) ?
O1121 Sm1 O101 . . . 143.38(5) ?
O1121 Sm1 O102 . . . 117.45(5) ?
O1121 Sm1 O103 . . . 70.60(4) ?
O1121 Sm1 O104 . . . 74.23(5) ?
O1121 Sm1 O105 . . . 81.30(5) ?
O1121 Sm1 O106 . . . 137.02(5) ?
O101 Sm1 O102 . . . 81.90(6) ?
O101 Sm1 O103 . . . 145.90(5) ?
O101 Sm1 O104 . . . 72.02(6) ?
O101 Sm1 O105 . . . 100.82(7) ?
O101 Sm1 O106 . . . 76.28(6) ?
O102 Sm1 O103 . . . 75.16(5) ?
O102 Sm1 O104 . . . 140.39(6) ?
O102 Sm1 O105 . . . 144.38(5) ?
O102 Sm1 O106 . . . 73.46(5) ?
O103 Sm1 O104 . . . 139.80(5) ?
O103 Sm1 O105 . . . 84.47(6) ?
O103 Sm1 O106 . . . 73.23(5) ?
O104 Sm1 O105 . . . 71.42(6) ?
O104 Sm1 O106 . . . 125.74(6) ?
O105 Sm1 O106 . . . 72.81(5) ?
O2111 Sm2 O2121 . . . 74.29(4) ?
O2111 Sm2 O2211 . . . 83.95(5) ?
O2111 Sm2 O2221 . . . 74.50(5) ?
O2111 Sm2 O201 . . . 144.83(4) ?
O2111 Sm2 O202 . . . 73.91(5) ?
O2111 Sm2 O203 . . . 118.42(5) ?
O2111 Sm2 O204 . . . 138.95(5) ?
O2121 Sm2 O2211 . . . 151.25(5) ?
O2121 Sm2 O2221 . . . 83.95(4) ?
O2121 Sm2 O201 . . . 136.46(5) ?
O2121 Sm2 O202 . . . 111.67(5) ?
O2121 Sm2 O203 . . . 72.45(4) ?
O2121 Sm2 O204 . . . 78.99(5) ?
O2211 Sm2 O2221 . . . 72.10(4) ?
O2211 Sm2 O201 . . . 70.86(5) ?
O2211 Sm2 O202 . . . 79.02(5) ?
O2211 Sm2 O203 . . . 135.68(4) ?
O2211 Sm2 O204 . . . 107.43(5) ?
O2221 Sm2 O201 . . . 117.95(5) ?
O2221 Sm2 O202 . . . 138.88(5) ?
O2221 Sm2 O203 . . . 147.27(4) ?
O2221 Sm2 O204 . . . 72.17(6) ?
O201 Sm2 O202 . . . 77.40(5) ?
O201 Sm2 O203 . . . 70.25(5) ?
O201 Sm2 O204 . . . 73.85(5) ?
O202 Sm2 O203 . . . 72.54(5) ?
O202 Sm2 O204 . . . 146.15(6) ?
O203 Sm2 O204 . . . 81.13(6) ?
S111 C111 C112 . . . 124.83(15) ?
S111 C111 C116 . . . 115.57(13) ?
C112 C111 C116 . . . 119.60(18) ?
C111 S111 O1111 . . . 106.74(9) ?
C111 S111 O1112 . . . 105.93(9) ?
C111 S111 O1113 . . . 108.38(8) ?
O1111 S111 O1112 . . . 111.17(8) ?
O1111 S111 O1113 . . . 112.45(9) ?
O1112 S111 O1113 . . . 111.78(9) ?
Sm1 O1111 S111 . . . 162.29(9) ?
C111 C112 S112 . . . 125.65(15) ?
C111 C112 C113 . . . 118.88(17) ?
S112 C112 C113 . . . 115.36(13) ?
C112 S112 O1121 . . . 105.13(8) ?
C112 S112 O1122 . . . 106.96(8) ?
C112 S112 O1123 . . . 108.64(9) ?
O1121 S112 O1122 . . . 111.90(9) ?
O1121 S112 O1123 . . . 111.26(8) ?
O1122 S112 O1123 . . . 112.52(8) ?
Sm1 O1121 S112 . . . 142.89(9) ?
C112 C113 C114 . . . 121.09(18) ?
C112 C113 H113 . . . 119.4 ?
C114 C113 H113 . . . 119.5 ?
C113 C114 C115 . . . 119.8(2) ?
C113 C114 H114 . . . 120.3 ?
C115 C114 H114 . . . 119.9 ?
C114 C115 C116 . . . 119.7(2) ?
C114 C115 H115 . . . 120.0 ?
C116 C115 H115 . . . 120.3 ?
C111 C116 C115 . . . 120.84(18) ?
C111 C116 H116 . . . 119.3 ?
C115 C116 H116 . . . 119.8 ?
Sm1 O101 H101a . . . 100.24 ?
Sm1 O101 H101b . . . 124.27 ?
H101a O101 H101b . . . 91.90 ?
Sm1 O102 H102a . . . 125.42 ?
Sm1 O102 H102b . . . 126.23 ?
H102a O102 H102b . . . 108.34 ?
Sm1 O103 H103a . . . 121.33 ?
Sm1 O103 H103b . . . 122.69 ?
H103a O103 H103b . . . 104.67 ?
Sm1 O104 H104a . . . 126.76 ?
Sm1 O104 H104b . . . 124.89 ?
H104a O104 H104b . . . 87.15 ?
Sm1 O105 H105a . . . 116.96 ?
Sm1 O105 H105b . . . 129.38 ?
H105a O105 H105b . . . 110.57 ?
Sm1 O106 H106a . . . 134.06 ?
Sm1 O106 H106b . . . 120.48 ?
H106a O106 H106b . . . 104.76 ?
S211 C211 C212 . . . 124.67(14) ?
S211 C211 C216 . . . 115.88(13) ?
C212 C211 C216 . . . 119.45(17) ?
C211 S211 O2111 . . . 106.34(9) ?
C211 S211 O2112 . . . 105.88(9) ?
C211 S211 O2113 . . . 108.09(8) ?
O2111 S211 O2112 . . . 110.74(8) ?
O2111 S211 O2113 . . . 113.45(9) ?
O2112 S211 O2113 . . . 111.86(9) ?
Sm2 O2111 S211 . . . 159.23(9) ?
C211 C212 S212 . . . 125.64(14) ?
C211 C212 C213 . . . 118.96(17) ?
S212 C212 C213 . . . 115.35(13) ?
C212 S212 O2121 . . . 104.85(7) ?
C212 S212 O2122 . . . 106.74(8) ?
C212 S212 O2123 . . . 108.22(9) ?
O2121 S212 O2122 . . . 111.08(8) ?
O2121 S212 O2123 . . . 112.34(8) ?
O2122 S212 O2123 . . . 113.07(8) ?
Sm2 O2121 S212 . . . 145.47(9) ?
C212 C213 C214 . . . 120.66(17) ?
C212 C213 H213 . . . 119.5 ?
C214 C213 H213 . . . 119.8 ?
C213 C214 C215 . . . 120.3(2) ?
C213 C214 H214 . . . 119.9 ?
C215 C214 H214 . . . 119.8 ?
C214 C215 C216 . . . 119.8(2) ?
C214 C215 H215 . . . 120.2 ?
C216 C215 H215 . . . 120.1 ?
C211 C216 C215 . . . 120.88(18) ?
C211 C216 H216 . . . 119.7 ?
C215 C216 H216 . . . 119.5 ?
S221 C221 C222 . . . 124.57(16) ?
S221 C221 C226 . . . 116.42(14) ?
C222 C221 C226 . . . 119.0(2) ?
C221 S221 O2211 . . . 105.50(8) ?
C221 S221 O2212 . . . 104.86(10) ?
C221 S221 O2213 . . . 109.49(10) ?
O2211 S221 O2212 . . . 111.64(10) ?
O2211 S221 O2213 . . . 112.80(10) ?
O2212 S221 O2213 . . . 112.02(9) ?
Sm2 O2211 S221 . . . 154.77(9) ?
C221 C222 S222 . . . 124.36(16) ?
C221 C222 C223 . . . 119.1(2) ?
S222 C222 C223 . . . 116.55(15) ?
C222 S222 O2221 . . . 107.90(9) ?
C222 S222 O2222 . . . 105.11(10) ?
C222 S222 O2223 . . . 107.00(8) ?
O2221 S222 O2222 . . . 110.81(8) ?
O2221 S222 O2223 . . . 112.84(10) ?
O2222 S222 O2223 . . . 112.68(9) ?
Sm2 O2221 S222 . . . 139.73(7) ?
C222 C223 C224 . . . 121.1(2) ?
C222 C223 H223 . . . 119.2 ?
C224 C223 H223 . . . 119.8 ?
C223 C224 C225 . . . 119.4(2) ?
C223 C224 H224 . . . 120.6 ?
C225 C224 H224 . . . 120.0 ?
C224 C225 C226 . . . 120.2(3) ?
C224 C225 H225 . . . 119.8 ?
C226 C225 H225 . . . 120.0 ?
C221 C226 C225 . . . 121.2(2) ?
C221 C226 H226 . . . 119.6 ?
C225 C226 H226 . . . 119.2 ?
Sm2 O201 H201a . . . 120.12 ?
Sm2 O201 H201b . . . 125.31 ?
H201a O201 H201b . . . 97.68 ?
Sm2 O202 H202a . . . 120.87 ?
Sm2 O202 H202b . . . 130.74 ?
H202a O202 H202b . . . 103.37 ?
Sm2 O203 H203a . . . 127.30 ?
Sm2 O203 H203b . . . 118.94 ?
H203a O203 H203b . . . 103.27 ?
Sm2 O204 H204a . . . 128.12 ?
Sm2 O204 H204b . . . 137.53 ?
H204a O204 H204b . . . 94.17 ?
H01a O01 H01b . . . 89.38 ?
H02a O02 H02b . . . 104.88 ?
H03a O03 H03b . . . 111.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm1 O1111 . . 2.4058(15) ?
Sm1 O1121 . . 2.4021(11) ?
Sm1 O101 . . 2.3756(16) ?
Sm1 O102 . . 2.4284(14) ?
Sm1 O103 . . 2.4365(16) ?
Sm1 O104 . . 2.4585(18) ?
Sm1 O105 . . 2.3847(15) ?
Sm1 O106 . . 2.4178(14) ?
Sm2 O2111 . . 2.3877(15) ?
Sm2 O2121 . . 2.3663(10) ?
Sm2 O2211 . . 2.4004(13) ?
Sm2 O2221 . . 2.4111(16) ?
Sm2 O201 . . 2.4527(13) ?
Sm2 O202 . . 2.4172(14) ?
Sm2 O203 . . 2.4574(15) ?
Sm2 O204 . . 2.3697(15) ?
C111 S111 . . 1.779(2) ?
C111 C112 . . 1.409(2) ?
C111 C116 . . 1.393(3) ?
S111 O1111 . . 1.4613(15) ?
S111 O1112 . . 1.4593(14) ?
S111 O1113 . . 1.4561(16) ?
C112 S112 . . 1.791(2) ?
C112 C113 . . 1.392(3) ?
S112 O1121 . . 1.4676(13) ?
S112 O1122 . . 1.4466(13) ?
S112 O1123 . . 1.4605(17) ?
C113 C114 . . 1.395(3) ?
C113 H113 . . .954 ?
C114 C115 . . 1.385(3) ?
C114 H114 . . .952 ?
C115 C116 . . 1.392(3) ?
C115 H115 . . .948 ?
C116 H116 . . .956 ?
O101 H101a . . .862 ?
O101 H101b . . 1.061 ?
O102 H102a . . .7903 ?
O102 H102b . . .7921 ?
O103 H103a . . .8478 ?
O103 H103b . . .8019 ?
O104 H104a . . .705 ?
O104 H104b . . .8413 ?
O105 H105a . . .7807 ?
O105 H105b . . .8257 ?
O106 H106a . . .8465 ?
O106 H106b . . .7814 ?
C211 S211 . . 1.7826(19) ?
C211 C212 . . 1.406(2) ?
C211 C216 . . 1.395(3) ?
S211 O2111 . . 1.4630(14) ?
S211 O2112 . . 1.4622(14) ?
S211 O2113 . . 1.4504(15) ?
C212 S212 . . 1.7939(19) ?
C212 C213 . . 1.399(3) ?
S212 O2121 . . 1.4741(12) ?
S212 O2122 . . 1.4493(13) ?
S212 O2123 . . 1.4505(16) ?
C213 C214 . . 1.388(3) ?
C213 H213 . . .9535 ?
C214 C215 . . 1.382(3) ?
C214 H214 . . .953 ?
C215 C216 . . 1.386(3) ?
C215 H215 . . .951 ?
C216 H216 . . .955 ?
C221 S221 . . 1.777(2) ?
C221 C222 . . 1.405(2) ?
C221 C226 . . 1.398(3) ?
S221 O2211 . . 1.4675(15) ?
S221 O2212 . . 1.4592(16) ?
S221 O2213 . . 1.4474(16) ?
C222 S222 . . 1.789(2) ?
C222 C223 . . 1.391(3) ?
S222 O2221 . . 1.4626(16) ?
S222 O2222 . . 1.4593(17) ?
S222 O2223 . . 1.4483(15) ?
C223 C224 . . 1.396(4) ?
C223 H223 . . .965 ?
C224 C225 . . 1.382(4) ?
C224 H224 . . .959 ?
C225 C226 . . 1.375(4) ?
C225 H225 . . .958 ?
C226 H226 . . .960 ?
O201 H201a . . .7530 ?
O201 H201b . . .8479 ?
O202 H202a . . .7985 ?
O202 H202b . . .7552 ?
O203 H203a . . .7774 ?
O203 H203b . . .8307 ?
O204 H204a . . .7768 ?
O204 H204b . . .8298 ?
O01 H01a . . .7712 ?
O01 H01b . . .8368 ?
O02 H02a . . .925 ?
O02 H02b . . .9434 ?
O03 H03a . . .7951 ?
O03 H03b . . .7539 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
