#------------------------------------------------------------------------------
#$Date: 2017-11-07 05:31:36 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/46/7044678.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_7044678
loop_
_publ_author_name
'Xiao, Ying-Hui'
'Deng, Zhaopeng'
'Zhu, Zhi-Biao'
'Huo, Li-Hua'
'Gao, Shan'
_publ_section_title
;
 Rare Earth Metal-Organic Complexes Constructed from Hydroxyl and Carboxyl
 Modified Arenesulfonate: Syntheses, Structure Evolutions, Ultraviolet,
 Visible and Near-Infrared Luminescence
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03254D
_journal_year                    2017
_chemical_formula_moiety         'C16 H34 O28 S2 Sm2, 2(C7 H5 O6 S), 8(H2 O)'
_chemical_formula_sum            'C30 H60 O48 S4 Sm2'
_chemical_formula_weight         1617.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-13 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                107.252(5)
_cell_angle_beta                 96.881(5)
_cell_angle_gamma                96.565(5)
_cell_formula_units_Z            1
_cell_length_a                   7.9111(5)
_cell_length_b                   12.3804(6)
_cell_length_c                   15.0892(9)
_cell_measurement_reflns_used    3445
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.26
_cell_volume                     1383.60(15)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8258
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0433
_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)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                5462
_reflns_number_total             6315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03254d2.cif
_cod_data_source_block           2-Sm
_cod_original_cell_volume        1383.61(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7044678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sm1 Sm 0.79629(3) 0.706307(19) 0.518998(15) 0.01867(9) Uani 1 1 d .
S1 S 0.74189(16) 0.64613(10) 0.74842(8) 0.0224(2) Uani 1 1 d .
S2 S 0.56336(18) 1.13718(11) 0.76880(9) 0.0309(3) Uani 1 1 d .
O1 O 0.7909(4) 0.6980(3) 0.6783(2) 0.0276(8) Uani 1 1 d .
O1W O 1.0594(5) 0.6465(4) 0.5679(3) 0.0387(10) Uani 1 1 d D
H1W1 H 1.096(7) 0.667(5) 0.6265(9) 0.058 Uiso 1 1 d D
H1W2 H 1.118(7) 0.598(4) 0.539(3) 0.058 Uiso 1 1 d D
O2 O 0.5626(4) 0.5912(3) 0.7265(2) 0.0315(8) Uani 1 1 d .
O2W O 0.9503(5) 0.6267(4) 0.3881(2) 0.0387(10) Uani 1 1 d D
H2W1 H 0.898(6) 0.609(6) 0.3324(16) 0.058 Uiso 1 1 d D
H2W2 H 1.053(3) 0.658(5) 0.393(4) 0.058 Uiso 1 1 d D
O3W O 0.6017(5) 0.6469(3) 0.3630(2) 0.0334(8) Uani 1 1 d D
H3W1 H 0.553(7) 0.5794(17) 0.332(3) 0.050 Uiso 1 1 d D
H3W2 H 0.578(7) 0.693(3) 0.333(3) 0.050 Uiso 1 1 d D
O3 O 0.8607(5) 0.5714(3) 0.7670(2) 0.0309(8) Uani 1 1 d .
O4 O 0.5634(5) 0.8505(3) 0.7805(2) 0.0282(8) Uani 1 1 d D
H4O H 0.544(7) 0.9190(19) 0.793(4) 0.042 Uiso 1 1 d D
O4W O 0.8656(6) 0.8505(3) 0.4437(3) 0.0394(10) Uani 1 1 d D
H4W1 H 0.884(8) 0.836(5) 0.3873(17) 0.059 Uiso 1 1 d D
H4W2 H 0.842(8) 0.918(2) 0.463(4) 0.059 Uiso 1 1 d D
O5 O 0.7431(5) 1.1220(3) 1.1047(2) 0.0352(9) Uani 1 1 d D
H5O H 0.751(8) 1.182(3) 1.151(3) 0.053 Uiso 1 1 d D
O5W O 0.6342(5) 0.8667(3) 0.5941(3) 0.0335(8) Uani 1 1 d D
H5W1 H 0.690(7) 0.933(2) 0.624(3) 0.050 Uiso 1 1 d D
H5W2 H 0.591(7) 0.838(4) 0.632(3) 0.050 Uiso 1 1 d D
O6W O 0.9940(5) 0.8768(3) 0.6284(3) 0.0381(9) Uani 1 1 d D
H6W1 H 1.020(6) 0.896(6) 0.6878(8) 0.057 Uiso 1 1 d D
H6W2 H 1.081(5) 0.897(5) 0.605(3) 0.057 Uiso 1 1 d D
O6 O 0.9242(5) 1.0410(3) 1.1803(3) 0.0408(10) Uani 1 1 d .
O7 O 0.4733(7) 1.1717(4) 0.6960(3) 0.0644(15) Uani 1 1 d .
O7W O 1.2735(5) 0.7503(4) 0.4230(3) 0.0437(10) Uani 1 1 d D
H7W1 H 1.330(7) 0.713(5) 0.452(4) 0.066 Uiso 1 1 d D
H7W2 H 1.324(7) 0.760(6) 0.379(3) 0.066 Uiso 1 1 d D
O8 O 0.4549(5) 1.0537(3) 0.7966(3) 0.0379(9) Uani 1 1 d .
O8W O 1.2687(6) 0.9565(4) 0.5501(4) 0.0567(13) Uani 1 1 d D
H8W1 H 1.366(5) 0.976(6) 0.586(4) 0.085 Uiso 1 1 d D
H8W2 H 1.271(8) 0.896(4) 0.505(4) 0.085 Uiso 1 1 d D
O9 O 0.7228(6) 1.0980(4) 0.7431(3) 0.0550(12) Uani 1 1 d .
O9W O 0.9317(5) 1.8283(3) 1.2556(3) 0.0452(10) Uani 1 1 d .
H9W1 H 1.0410 1.8360 1.2618 0.068 Uiso 1 1 d R
H9W2 H 0.8997 1.8807 1.2348 0.068 Uiso 1 1 d R
O10 O 0.7612(6) 1.3612(3) 0.7814(3) 0.0422(10) Uani 1 1 d D
H10O H 0.791(9) 1.429(2) 0.782(5) 0.063 Uiso 1 1 d D
O10W O 0.7725(5) 1.3168(3) 1.2499(2) 0.0352(9) Uani 1 1 d .
HAW H 0.6714 1.3232 1.2623 0.053 Uiso 1 1 d R
HBW H 0.8074 1.3730 1.2317 0.053 Uiso 1 1 d R
O11 O 0.8278(6) 1.6420(3) 1.1052(3) 0.0496(12) Uani 1 1 d D
H11O H 0.869(9) 1.696(4) 1.155(3) 0.074 Uiso 1 1 d D
O12 O 0.7824(6) 1.5337(4) 1.1965(3) 0.0479(11) Uani 1 1 d .
O13 O 0.7159(4) 0.5022(3) 0.4866(2) 0.0268(8) Uani 1 1 d .
O14 O 0.5108(4) 0.3543(3) 0.4705(2) 0.0251(7) Uani 1 1 d .
C1 C 0.7642(6) 0.7622(4) 0.8545(3) 0.0210(9) Uani 1 1 d .
C2 C 0.6714(6) 0.8533(4) 0.8586(3) 0.0217(10) Uani 1 1 d .
C3 C 0.6931(6) 0.9427(4) 0.9417(3) 0.0253(10) Uani 1 1 d .
H3 H 0.6316 1.0031 0.9454 0.030 Uiso 1 1 calc R
C4 C 0.8061(6) 0.9432(4) 1.0200(3) 0.0245(10) Uani 1 1 d .
C5 C 0.8990(6) 0.8534(4) 1.0151(3) 0.0265(11) Uani 1 1 d .
H5A H 0.9749 0.8536 1.0672 0.032 Uiso 1 1 calc R
C6 C 0.8779(6) 0.7644(4) 0.9325(3) 0.0253(10) Uani 1 1 d .
H6 H 0.9409 0.7047 0.9290 0.030 Uiso 1 1 calc R
C7 C 0.8309(6) 1.0393(4) 1.1095(3) 0.0276(11) Uani 1 1 d .
C8 C 0.6225(6) 1.2599(4) 0.8700(3) 0.0259(10) Uani 1 1 d .
C9 C 0.7162(7) 1.3601(4) 0.8648(3) 0.0280(11) Uani 1 1 d .
C10 C 0.7641(7) 1.4539(5) 0.9460(3) 0.0320(12) Uani 1 1 d .
H10A H 0.8274 1.5208 0.9437 0.038 Uiso 1 1 calc R
C11 C 0.7173(6) 1.4478(4) 1.0307(3) 0.0271(11) Uani 1 1 d .
C12 C 0.6205(7) 1.3492(5) 1.0348(4) 0.0356(13) Uani 1 1 d .
H12 H 0.5875 1.3460 1.0912 0.043 Uiso 1 1 calc R
C13 C 0.5735(7) 1.2559(5) 0.9544(4) 0.0324(12) Uani 1 1 d .
H13 H 0.5082 1.1898 0.9569 0.039 Uiso 1 1 calc R
C14 C 0.7777(7) 1.5455(5) 1.1193(4) 0.0309(11) Uani 1 1 d .
C15 C 0.5644(6) 0.4581(4) 0.4869(3) 0.0203(9) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1W Sm1 O13 76.45(13) . .
O1W Sm1 O4W 108.04(15) . .
O13 Sm1 O4W 142.48(12) . .
O1W Sm1 O1 72.72(12) . .
O13 Sm1 O1 79.67(12) . .
O4W Sm1 O1 137.76(12) . .
O1W Sm1 O2W 66.89(13) . .
O13 Sm1 O2W 77.80(13) . .
O4W Sm1 O2W 70.71(14) . .
O1 Sm1 O2W 137.20(13) . .
O1W Sm1 O6W 71.47(14) . .
O13 Sm1 O6W 142.42(13) . .
O4W Sm1 O6W 68.24(13) . .
O1 Sm1 O6W 72.59(12) . .
O2W Sm1 O6W 106.17(14) . .
O1W Sm1 O14 132.46(14) . 2_666
O13 Sm1 O14 65.69(10) . 2_666
O4W Sm1 O14 119.49(13) . 2_666
O1 Sm1 O14 73.11(11) . 2_666
O2W Sm1 O14 126.98(12) . 2_666
O6W Sm1 O14 126.35(12) . 2_666
O1W Sm1 O3W 131.55(13) . .
O13 Sm1 O3W 77.15(12) . .
O4W Sm1 O3W 72.65(13) . .
O1 Sm1 O3W 139.43(12) . .
O2W Sm1 O3W 68.26(13) . .
O6W Sm1 O3W 139.76(13) . .
O14 Sm1 O3W 67.12(12) 2_666 .
O1W Sm1 O5W 134.11(13) . .
O13 Sm1 O5W 128.55(11) . .
O4W Sm1 O5W 75.83(13) . .
O1 Sm1 O5W 75.43(12) . .
O2W Sm1 O5W 145.43(14) . .
O6W Sm1 O5W 67.99(13) . .
O14 Sm1 O5W 64.25(11) 2_666 .
O3W Sm1 O5W 93.87(13) . .
O3 S1 O2 113.0(2) . .
O3 S1 O1 112.0(2) . .
O2 S1 O1 112.6(2) . .
O3 S1 C1 106.1(2) . .
O2 S1 C1 107.2(2) . .
O1 S1 C1 105.3(2) . .
O7 S2 O8 112.5(3) . .
O7 S2 O9 111.2(3) . .
O8 S2 O9 112.3(3) . .
O7 S2 C8 107.5(2) . .
O8 S2 C8 106.0(2) . .
O9 S2 C8 106.8(2) . .
S1 O1 Sm1 154.9(2) . .
Sm1 O1W H1W1 117(3) . .
Sm1 O1W H1W2 132(3) . .
H1W1 O1W H1W2 109.3(18) . .
Sm1 O2W H2W1 119(4) . .
Sm1 O2W H2W2 117(4) . .
H2W1 O2W H2W2 110.9(18) . .
Sm1 O3W H3W1 126(3) . .
Sm1 O3W H3W2 124(3) . .
H3W1 O3W H3W2 110.3(18) . .
C2 O4 H4O 103(4) . .
Sm1 O4W H4W1 124(4) . .
Sm1 O4W H4W2 123(4) . .
H4W1 O4W H4W2 109.4(18) . .
C7 O5 H5O 121(5) . .
Sm1 O5W H5W1 119(4) . .
Sm1 O5W H5W2 98(4) . .
H5W1 O5W H5W2 109.5(18) . .
Sm1 O6W H6W1 129(4) . .
Sm1 O6W H6W2 113(4) . .
H6W1 O6W H6W2 109.4(18) . .
H7W1 O7W H7W2 109.8(18) . .
H8W1 O8W H8W2 109.5(18) . .
H9W1 O9W H9W2 107.8 . .
C9 O10 H10O 111(5) . .
HAW O10W HBW 107.7 . .
C14 O11 H11O 113(5) . .
C15 O13 Sm1 121.8(3) . .
C15 O14 Sm1 118.9(3) . 2_666
C6 C1 C2 119.8(4) . .
C6 C1 S1 119.7(4) . .
C2 C1 S1 120.4(4) . .
O4 C2 C3 122.3(4) . .
O4 C2 C1 118.8(4) . .
C3 C2 C1 118.9(4) . .
C2 C3 C4 120.7(5) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 120.0(4) . .
C5 C4 C7 119.0(4) . .
C3 C4 C7 121.0(5) . .
C6 C5 C4 119.5(5) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
C5 C6 C1 121.0(5) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
O6 C7 O5 123.5(5) . .
O6 C7 C4 122.8(5) . .
O5 C7 C4 113.7(4) . .
C13 C8 C9 120.1(5) . .
C13 C8 S2 119.4(4) . .
C9 C8 S2 120.5(4) . .
O10 C9 C10 122.3(5) . .
O10 C9 C8 118.6(5) . .
C10 C9 C8 119.1(5) . .
C9 C10 C11 120.1(5) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C12 C11 C10 120.5(5) . .
C12 C11 C14 119.1(5) . .
C10 C11 C14 120.4(5) . .
C13 C12 C11 119.5(5) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C8 120.7(5) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
O12 C14 O11 124.0(5) . .
O12 C14 C11 122.3(5) . .
O11 C14 C11 113.6(5) . .
O14 C15 O13 126.4(4) . .
O14 C15 C15 117.3(5) . 2_666
O13 C15 C15 116.2(5) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1W 2.394(4) .
Sm1 O13 2.420(3) .
Sm1 O4W 2.430(4) .
Sm1 O1 2.441(3) .
Sm1 O2W 2.460(4) .
Sm1 O6W 2.487(3) .
Sm1 O14 2.497(3) 2_666
Sm1 O3W 2.509(3) .
Sm1 O5W 2.543(4) .
S1 O3 1.452(4) .
S1 O2 1.455(4) .
S1 O1 1.458(3) .
S1 C1 1.780(5) .
S2 O7 1.435(4) .
S2 O8 1.456(4) .
S2 O9 1.457(4) .
S2 C8 1.774(5) .
O1W H1W1 0.85(5) .
O1W H1W2 0.85(5) .
O2W H2W1 0.85(5) .
O2W H2W2 0.85(5) .
O3W H3W1 0.85(5) .
O3W H3W2 0.85(5) .
O4 C2 1.359(5) .
O4 H4O 0.85(5) .
O4W H4W1 0.85(5) .
O4W H4W2 0.85(5) .
O5 C7 1.315(6) .
O5 H5O 0.85(5) .
O5W H5W1 0.85(5) .
O5W H5W2 0.85(5) .
O6W H6W1 0.85(5) .
O6W H6W2 0.85(5) .
O6 C7 1.217(6) .
O7W H7W1 0.85(5) .
O7W H7W2 0.85(5) .
O8W H8W1 0.85(5) .
O8W H8W2 0.85(5) .
O9W H9W1 0.8500 .
O9W H9W2 0.8501 .
O10 C9 1.352(6) .
O10 H10O 0.85(5) .
O10W HAW 0.8500 .
O10W HBW 0.8500 .
O11 C14 1.302(7) .
O11 H11O 0.85(5) .
O12 C14 1.212(6) .
O13 C15 1.259(5) .
O14 C15 1.247(5) .
O14 Sm1 2.497(3) 2_666
C1 C6 1.385(7) .
C1 C2 1.405(7) .
C2 C3 1.381(6) .
C3 C4 1.392(7) .
C3 H3 0.9300 .
C4 C5 1.390(7) .
C4 C7 1.485(6) .
C5 C6 1.375(7) .
C5 H5A 0.9300 .
C6 H6 0.9300 .
C8 C13 1.389(7) .
C8 C9 1.398(7) .
C9 C10 1.392(7) .
C10 C11 1.393(7) .
C10 H10A 0.9300 .
C11 C12 1.386(7) .
C11 C14 1.495(7) .
C12 C13 1.380(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C15 1.539(9) 2_666
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
O1W H1W1 O10W 0.85(5) 1.964(19) 2.789(5) 164(5) 2_777
O1W H1W2 O13 0.85(5) 1.91(2) 2.726(5) 162(5) 2_766
O2W H2W1 O12 0.85(5) 2.034(18) 2.865(5) 168(7) 1_544
O2W H2W2 O7W 0.85(5) 1.896(16) 2.732(6) 169(6) .
O3W H3W1 O2 0.85(5) 2.083(12) 2.923(5) 172(5) 2_666
O3W H3W2 O7 0.85(5) 1.930(19) 2.749(6) 163(5) 2_676
O4 H4O O8 0.85(5) 1.874(19) 2.703(5) 166(6) .
O4W H4W1 O9W 0.85(5) 2.043(15) 2.886(5) 171(5) 1_544
O4W H4W2 O8W 0.85(5) 1.92(3) 2.705(6) 154(6) 2_776
O5 H5O O10W 0.85(5) 1.855(12) 2.699(5) 177(6) .
O5W H5W1 O9 0.85(5) 2.25(3) 3.014(5) 150(5) .
O5W H5W2 O4 0.85(5) 2.23(3) 2.993(5) 149(4) .
O5W H5W2 O1 0.85(5) 2.65(6) 3.050(5) 110(5) .
O6W H6W1 O6 0.85(5) 1.885(15) 2.730(5) 172(7) 2_777
O6W H6W2 O8W 0.85(5) 1.966(14) 2.812(6) 174(7) .
O7W H7W1 O14 0.85(5) 2.027(16) 2.873(5) 172(7) 2_766
O7W H7W2 O7 0.85(5) 2.29(3) 3.101(7) 160(7) 2_776
O7W H7W2 O10 0.85(5) 2.41(6) 2.946(6) 122(6) 2_776
O8W H8W1 O7 0.85(5) 2.48(5) 3.041(6) 124(5) 1_655
O8W H8W2 O7W 0.85(5) 1.87(2) 2.708(6) 169(8) .
O9W H9W1 O9 0.85 1.97 2.777(6) 157.9 2_787
O9W H9W2 O6 0.85 2.36 3.166(6) 158.4 1_565
O10 H10O O3 0.85(5) 1.866(14) 2.711(5) 173(7) 1_565
O10W HAW O2 0.85 2.23 3.021(5) 153.9 2_677
O10W HAW O4 0.85 2.54 3.073(5) 121.4 2_677
O10W HBW O12 0.85 2.23 3.020(6) 154.5 .
O10W HBW O3 0.85 2.63 3.142(5) 119.6 2_777
O11 H11O O9W 0.85(5) 1.839(18) 2.676(5) 170(8) .
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_4
O3 S1 O1 Sm1 87.2(5) . .
O2 S1 O1 Sm1 -41.4(6) . .
C1 S1 O1 Sm1 -157.9(5) . .
O1W Sm1 O1 S1 -99.2(5) . .
O13 Sm1 O1 S1 -20.3(5) . .
O4W Sm1 O1 S1 162.8(5) . .
O2W Sm1 O1 S1 -79.4(6) . .
O6W Sm1 O1 S1 -174.7(5) . .
O14 Sm1 O1 S1 47.2(5) 2_666 .
O3W Sm1 O1 S1 35.6(6) . .
O5W Sm1 O1 S1 114.3(5) . .
O1W Sm1 O13 C15 152.3(4) . .
O4W Sm1 O13 C15 -105.6(4) . .
O1 Sm1 O13 C15 77.8(4) . .
O2W Sm1 O13 C15 -138.8(4) . .
O6W Sm1 O13 C15 120.4(4) . .
O14 Sm1 O13 C15 1.8(3) 2_666 .
O3W Sm1 O13 C15 -68.7(4) . .
O5W Sm1 O13 C15 16.0(4) . .
O3 S1 C1 C6 -0.9(4) . .
O2 S1 C1 C6 120.1(4) . .
O1 S1 C1 C6 -119.8(4) . .
O3 S1 C1 C2 177.1(4) . .
O2 S1 C1 C2 -62.0(4) . .
O1 S1 C1 C2 58.2(4) . .
C6 C1 C2 O4 178.6(4) . .
S1 C1 C2 O4 0.7(6) . .
C6 C1 C2 C3 -1.4(7) . .
S1 C1 C2 C3 -179.3(4) . .
O4 C2 C3 C4 -179.4(4) . .
C1 C2 C3 C4 0.6(7) . .
C2 C3 C4 C5 0.2(7) . .
C2 C3 C4 C7 179.6(4) . .
C3 C4 C5 C6 -0.2(7) . .
C7 C4 C5 C6 -179.6(4) . .
C4 C5 C6 C1 -0.7(7) . .
C2 C1 C6 C5 1.4(7) . .
S1 C1 C6 C5 179.4(4) . .
C5 C4 C7 O6 -3.0(7) . .
C3 C4 C7 O6 177.5(5) . .
C5 C4 C7 O5 176.8(4) . .
C3 C4 C7 O5 -2.6(7) . .
O7 S2 C8 C13 125.2(5) . .
O8 S2 C8 C13 4.6(5) . .
O9 S2 C8 C13 -115.3(5) . .
O7 S2 C8 C9 -54.1(5) . .
O8 S2 C8 C9 -174.8(4) . .
O9 S2 C8 C9 65.3(5) . .
C13 C8 C9 O10 -179.7(5) . .
S2 C8 C9 O10 -0.3(7) . .
C13 C8 C9 C10 2.1(8) . .
S2 C8 C9 C10 -178.5(4) . .
O10 C9 C10 C11 -178.8(5) . .
C8 C9 C10 C11 -0.7(8) . .
C9 C10 C11 C12 -1.1(8) . .
C9 C10 C11 C14 176.1(5) . .
C10 C11 C12 C13 1.3(9) . .
C14 C11 C12 C13 -175.9(5) . .
C11 C12 C13 C8 0.2(9) . .
C9 C8 C13 C12 -1.9(8) . .
S2 C8 C13 C12 178.7(4) . .
C12 C11 C14 O12 18.2(8) . .
C10 C11 C14 O12 -159.1(6) . .
C12 C11 C14 O11 -163.5(5) . .
C10 C11 C14 O11 19.3(7) . .
Sm1 O14 C15 O13 178.2(4) 2_666 .
Sm1 O14 C15 C15 0.2(6) 2_666 2_666
Sm1 O13 C15 O14 179.4(3) . .
Sm1 O13 C15 C15 -2.5(7) . 2_666
