#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/48/2234866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2234866
loop_
_publ_author_name
'Guo, Jing-ke'
'Wen, Yi-Hang'
_publ_section_title
;
 catena-Poly[[[aqua[3-(3-hydroxyphenyl)prop-2-enoato]samarium(III)]-bis[μ₂-3-(3-hydroxyphenyl)prop-2-enoato]]
 monohydrate]
;
_journal_coeditor_code           ZJ2052
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m543
_journal_page_last               m544
_journal_paper_doi               10.1107/S1600536812013724
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sm (C9 H7 O3)3 (H2 O)], H2 O'
_chemical_formula_moiety         'C27 H23 O10 Sm, H2O'
_chemical_formula_sum            'C27 H25 O11 Sm'
_chemical_formula_weight         675.82
_chemical_name_systematic
;
catena-Poly[[[aqua[3-(3-hydroxyphenyl)prop-2-enoato]samarium(III)]-
bis[μ₂-3-(3-hydroxyphenyl)prop-2-enoato]] monohydrate]
;
_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
_cell_angle_alpha                97.3560(10)
_cell_angle_beta                 97.1200(10)
_cell_angle_gamma                103.7390(10)
_cell_formula_units_Z            2
_cell_length_a                   7.94110(10)
_cell_length_b                   13.0312(2)
_cell_length_c                   13.6564(2)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.63
_cell_volume                     1343.87(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  .71
_exptl_absorpt_correction_T_min  .53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4722
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_gt           0.0140
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0243P)²+0.3656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                4590
_reflns_number_total             4722
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zj2052.cif
_cod_data_source_block           I
_cod_database_code               2234866
_cod_database_fobs_code          2234866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Sm Sm1 0.231707(9) 0.462033(5) 0.480253(5) 0.01695(4) Uani d U 1 1
O O1 0.06012(15) 0.55519(9) 0.59671(8) 0.0240(2) Uani d U 1 1
O O1W 0.07151(18) 0.32289(11) 0.56401(11) 0.0324(3) Uani d D 1 1
H H1WA -0.034(2) 0.318(2) 0.5643(17) 0.049 Uiso d D 1 1
H H1WB 0.109(3) 0.312(2) 0.6205(14) 0.049 Uiso d D 1 1
O O2 0.32583(16) 0.54888(12) 0.65526(9) 0.0349(3) Uani d . 1 1
O O2W 0.7925(2) 0.70266(18) 0.25319(14) 0.0629(5) Uani d D 1 1
H H2WA 0.786(4) 0.7600(17) 0.232(3) 0.094 Uiso d D 1 1
H H2WB 0.697(3) 0.661(2) 0.232(3) 0.094 Uiso d D 1 1
O O3 0.4554(2) 0.56809(15) 1.19165(12) 0.0515(4) Uani d D 1 1
H H3 0.401(3) 0.5246(19) 1.2314(18) 0.062 Uiso d D 1 1
O O4 0.51185(15) 0.59885(9) 0.47391(9) 0.0240(3) Uani d . 1 1
O O5 0.26831(15) 0.64608(9) 0.43899(10) 0.0278(3) Uani d . 1 1
O O6 1.0331(2) 1.09500(12) 0.39523(14) 0.0506(4) Uani d D 1 1
H H6 1.080(3) 1.1627(15) 0.382(2) 0.061 Uiso d D 1 1
O O7 0.19076(17) 0.29241(9) 0.36232(9) 0.0306(3) Uani d . 1 1
O O8 0.28389(16) 0.44152(9) 0.30584(9) 0.0259(3) Uani d . 1 1
O O9 0.3333(5) 0.1288(2) -0.16532(17) 0.1181(11) Uani d D 1 1
H H9 0.351(6) 0.077(3) -0.215(3) 0.142 Uiso d D 1 1
C C1 0.3318(3) 0.59470(16) 1.12695(14) 0.0358(4) Uani d . 1 1
C C2 0.1850(3) 0.62021(18) 1.15591(15) 0.0437(5) Uani d . 1 1
H H2A 0.1672 0.6218 1.2221 0.052 Uiso calc R 1 1
C C3 0.0638(3) 0.6435(2) 1.08592(16) 0.0479(6) Uani d . 1 1
H H3A -0.0346 0.6618 1.1056 0.057 Uiso calc R 1 1
C C4 0.0877(3) 0.63986(18) 0.98720(15) 0.0401(5) Uani d . 1 1
H H4A 0.0039 0.6541 0.9406 0.048 Uiso calc R 1 1
C C5 0.2359(3) 0.61510(15) 0.95721(14) 0.0313(4) Uani d . 1 1
C C6 0.3595(3) 0.59493(16) 1.02878(14) 0.0349(4) Uani d . 1 1
H H6A 0.4621 0.5814 1.0104 0.042 Uiso calc R 1 1
C C7 0.2629(2) 0.60020(16) 0.85277(14) 0.0320(4) Uani d . 1 1
H H7A 0.3726 0.5922 0.8417 0.038 Uiso calc R 1 1
C C8 0.1498(2) 0.59684(16) 0.77289(13) 0.0306(4) Uani d . 1 1
H H8A 0.0447 0.6140 0.7811 0.037 Uiso calc R 1 1
C C9 0.1830(2) 0.56691(14) 0.67091(13) 0.0237(4) Uani d . 1 1
C C10 0.8553(3) 1.07639(15) 0.38269(15) 0.0351(4) Uani d . 1 1
C C11 0.7683(3) 1.14997(15) 0.35253(16) 0.0406(5) Uani d . 1 1
H H11A 0.8315 1.2160 0.3411 0.049 Uiso calc R 1 1
C C12 0.5879(3) 1.12497(16) 0.33946(18) 0.0457(5) Uani d . 1 1
H H12A 0.5299 1.1749 0.3196 0.055 Uiso calc R 1 1
C C13 0.4906(3) 1.02652(16) 0.35534(17) 0.0395(5) Uani d . 1 1
H H13A 0.3686 1.0104 0.3454 0.047 Uiso calc R 1 1
C C14 0.5770(3) 0.95222(14) 0.38628(14) 0.0305(4) Uani d . 1 1
C C15 0.7603(3) 0.97840(14) 0.40027(15) 0.0329(4) Uani d . 1 1
H H15A 0.8194 0.9296 0.4216 0.040 Uiso calc R 1 1
C C16 0.4745(3) 0.84864(14) 0.40343(14) 0.0306(4) Uani d . 1 1
H H16A 0.3529 0.8359 0.3920 0.037 Uiso calc R 1 1
C C17 0.5399(2) 0.77163(14) 0.43369(14) 0.0291(4) Uani d . 1 1
H H17A 0.6614 0.7836 0.4458 0.035 Uiso calc R 1 1
C C18 0.4330(2) 0.66875(13) 0.44924(12) 0.0214(3) Uani d . 1 1
C C19 0.2960(5) 0.0830(2) -0.0827(2) 0.0676(8) Uani d . 1 1
C C20 0.2780(5) -0.0240(2) -0.0819(2) 0.0729(9) Uani d . 1 1
H H20A 0.2905 -0.0681 -0.1383 0.087 Uiso calc R 1 1
C C21 0.2415(5) -0.0653(2) 0.0023(3) 0.0786(10) Uani d . 1 1
H H21A 0.2308 -0.1377 0.0036 0.094 Uiso calc R 1 1
C C22 0.2202(4) -0.0002(2) 0.0858(2) 0.0643(8) Uani d . 1 1
H H22A 0.1926 -0.0294 0.1422 0.077 Uiso calc R 1 1
C C23 0.2398(3) 0.10820(18) 0.08566(17) 0.0436(5) Uani d . 1 1
C C24 0.2779(4) 0.1496(2) 0.00018(18) 0.0572(7) Uani d . 1 1
H H24A 0.2912 0.2222 -0.0014 0.069 Uiso calc R 1 1
C C25 0.2225(3) 0.17526(16) 0.17687(15) 0.0390(5) Uani d . 1 1
H H25A 0.1776 0.1391 0.2262 0.047 Uiso calc R 1 1
C C26 0.2632(3) 0.28090(15) 0.19707(14) 0.0319(4) Uani d . 1 1
H H26A 0.3052 0.3196 0.1486 0.038 Uiso calc R 1 1
C C27 0.2452(2) 0.34016(14) 0.29289(13) 0.0241(4) Uani d . 1 1
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'
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_3
_geom_angle
O1 Sm1 O4 2_566 2_666 155.55(4)
O1 Sm1 O1W 2_566 . 79.70(5)
O4 Sm1 O1W 2_666 . 87.34(4)
O1 Sm1 O2 2_566 . 119.15(4)
O4 Sm1 O2 2_666 . 78.18(4)
O1W Sm1 O2 . . 79.90(5)
O1 Sm1 O8 2_566 . 82.67(4)
O4 Sm1 O8 2_666 . 88.82(4)
O1W Sm1 O8 . . 126.86(4)
O2 Sm1 O8 . . 150.00(4)
O1 Sm1 O7 2_566 . 81.62(4)
O4 Sm1 O7 2_666 . 75.09(4)
O1W Sm1 O7 . . 75.65(4)
O2 Sm1 O7 . . 144.28(5)
O8 Sm1 O7 . . 52.30(4)
O1 Sm1 O5 2_566 . 81.25(4)
O4 Sm1 O5 2_666 . 119.02(4)
O1W Sm1 O5 . . 147.03(4)
O2 Sm1 O5 . . 86.30(5)
O8 Sm1 O5 . . 76.50(4)
O7 Sm1 O5 . . 127.52(4)
O1 Sm1 O4 2_566 . 130.35(4)
O4 Sm1 O4 2_666 . 67.43(4)
O1W Sm1 O4 . . 148.72(4)
O2 Sm1 O4 . . 77.13(4)
O8 Sm1 O4 . . 72.92(4)
O7 Sm1 O4 . . 112.86(4)
O5 Sm1 O4 . . 51.62(4)
O1 Sm1 O1 2_566 . 67.98(4)
O4 Sm1 O1 2_666 . 128.01(4)
O1W Sm1 O1 . . 73.82(4)
O2 Sm1 O1 . . 51.34(4)
O8 Sm1 O1 . . 140.98(4)
O7 Sm1 O1 . . 139.96(4)
O5 Sm1 O1 . . 74.17(4)
O4 Sm1 O1 . . 106.71(4)
O1 Sm1 C27 2_566 . 82.20(4)
O4 Sm1 C27 2_666 . 80.18(5)
O1W Sm1 C27 . . 101.49(5)
O2 Sm1 C27 . . 158.23(5)
O8 Sm1 C27 . . 26.17(5)
O7 Sm1 C27 . . 26.16(5)
O5 Sm1 C27 . . 102.28(5)
O4 Sm1 C27 . . 92.42(4)
O1 Sm1 C27 . . 150.18(4)
O1 Sm1 C9 2_566 . 93.84(4)
O4 Sm1 C9 2_666 . 102.04(5)
O1W Sm1 C9 . . 72.73(5)
O2 Sm1 C9 . . 25.32(5)
O8 Sm1 C9 . . 158.51(5)
O7 Sm1 C9 . . 148.35(4)
O5 Sm1 C9 . . 82.02(5)
O4 Sm1 C9 . . 94.00(4)
O1 Sm1 C9 . . 26.30(4)
C27 Sm1 C9 . . 173.57(5)
O1 Sm1 C18 2_566 . 105.70(4)
O4 Sm1 C18 2_666 . 93.51(4)
O1W Sm1 C18 . . 160.17(5)
O2 Sm1 C18 . . 80.89(5)
O8 Sm1 C18 . . 72.97(4)
O7 Sm1 C18 . . 123.71(4)
O5 Sm1 C18 . . 25.53(4)
O4 Sm1 C18 . . 26.09(4)
O1 Sm1 C18 . . 90.30(4)
C27 Sm1 C18 . . 98.18(5)
C9 Sm1 C18 . . 87.75(5)
C9 O1 Sm1 . 2_566 155.04(11)
C9 O1 Sm1 . . 90.44(9)
Sm1 O1 Sm1 2_566 . 112.02(4)
Sm1 O1W H1WA . . 117.4(17)
Sm1 O1W H1WB . . 123.4(17)
H1WA O1W H1WB . . 104.8(19)
C9 O2 Sm1 . . 97.61(10)
H2WA O2W H2WB . . 105(2)
C1 O3 H3 . . 109.8(18)
C18 O4 Sm1 . 2_666 153.49(10)
C18 O4 Sm1 . . 93.86(9)
Sm1 O4 Sm1 2_666 . 112.57(4)
C18 O5 Sm1 . . 95.67(10)
C10 O6 H6 . . 108.7(17)
C27 O7 Sm1 . . 93.54(10)
C27 O8 Sm1 . . 94.92(10)
C19 O9 H9 . . 109(3)
O3 C1 C2 . . 122.80(18)
O3 C1 C6 . . 117.30(19)
C2 C1 C6 . . 119.90(19)
C1 C2 C3 . . 119.56(19)
C1 C2 H2A . . 120.2
C3 C2 H2A . . 120.2
C4 C3 C2 . . 120.7(2)
C4 C3 H3A . . 119.7
C2 C3 H3A . . 119.7
C3 C4 C5 . . 120.3(2)
C3 C4 H4A . . 119.9
C5 C4 H4A . . 119.9
C4 C5 C6 . . 118.54(18)
C4 C5 C7 . . 123.46(18)
C6 C5 C7 . . 117.80(17)
C1 C6 C5 . . 120.92(19)
C1 C6 H6A . . 119.5
C5 C6 H6A . . 119.5
C8 C7 C5 . . 127.42(18)
C8 C7 H7A . . 116.3
C5 C7 H7A . . 116.3
C7 C8 C9 . . 122.50(17)
C7 C8 H8A . . 118.8
C9 C8 H8A . . 118.8
O2 C9 O1 . . 119.34(15)
O2 C9 C8 . . 121.45(16)
O1 C9 C8 . . 119.16(15)
O2 C9 Sm1 . . 57.08(9)
O1 C9 Sm1 . . 63.25(8)
C8 C9 Sm1 . . 167.72(13)
O6 C10 C11 . . 122.73(17)
O6 C10 C15 . . 117.38(19)
C11 C10 C15 . . 119.9(2)
C12 C11 C10 . . 119.62(18)
C12 C11 H11A . . 120.2
C10 C11 H11A . . 120.2
C11 C12 C13 . . 121.2(2)
C11 C12 H12A . . 119.4
C13 C12 H12A . . 119.4
C12 C13 C14 . . 119.5(2)
C12 C13 H13A . . 120.2
C14 C13 H13A . . 120.2
C13 C14 C15 . . 118.97(18)
C13 C14 C16 . . 119.57(18)
C15 C14 C16 . . 121.46(17)
C10 C15 C14 . . 120.72(19)
C10 C15 H15A . . 119.6
C14 C15 H15A . . 119.6
C17 C16 C14 . . 125.68(18)
C17 C16 H16A . . 117.2
C14 C16 H16A . . 117.2
C16 C17 C18 . . 124.04(17)
C16 C17 H17A . . 118.0
C18 C17 H17A . . 118.0
O5 C18 O4 . . 118.84(15)
O5 C18 C17 . . 123.16(16)
O4 C18 C17 . . 118.00(15)
O5 C18 Sm1 . . 58.79(8)
O4 C18 Sm1 . . 60.05(8)
C17 C18 Sm1 . . 178.01(12)
C20 C19 O9 . . 121.7(2)
C20 C19 C24 . . 121.1(3)
O9 C19 C24 . . 117.2(3)
C21 C20 C19 . . 119.3(2)
C21 C20 H20A . . 120.3
C19 C20 H20A . . 120.3
C20 C21 C22 . . 120.5(3)
C20 C21 H21A . . 119.7
C22 C21 H21A . . 119.7
C23 C22 C21 . . 120.3(3)
C23 C22 H22A . . 119.9
C21 C22 H22A . . 119.9
C22 C23 C24 . . 118.8(2)
C22 C23 C25 . . 118.7(2)
C24 C23 C25 . . 122.5(2)
C19 C24 C23 . . 119.9(3)
C19 C24 H24A . . 120.0
C23 C24 H24A . . 120.0
C26 C25 C23 . . 127.6(2)
C26 C25 H25A . . 116.2
C23 C25 H25A . . 116.2
C25 C26 C27 . . 123.00(19)
C25 C26 H26A . . 118.5
C27 C26 H26A . . 118.5
O7 C27 O8 . . 119.10(15)
O7 C27 C26 . . 121.68(16)
O8 C27 C26 . . 119.22(16)
O7 C27 Sm1 . . 60.30(9)
O8 C27 Sm1 . . 58.92(8)
C26 C27 Sm1 . . 176.60(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sm1 O1 2_566 2.3695(11)
Sm1 O4 2_666 2.3973(11)
Sm1 O1W . 2.4517(13)
Sm1 O2 . 2.4524(12)
Sm1 O8 . 2.4598(12)
Sm1 O7 . 2.4905(12)
Sm1 O5 . 2.4919(12)
Sm1 O4 . 2.5176(11)
Sm1 O1 . 2.5861(11)
Sm1 C27 . 2.8616(17)
Sm1 C9 . 2.8959(17)
Sm1 C18 . 2.8991(16)
O1 C9 . 1.283(2)
O1 Sm1 2_566 2.3695(11)
O1W H1WA . 0.824(15)
O1W H1WB . 0.834(16)
O2 C9 . 1.249(2)
O2W H2WA . 0.844(17)
O2W H2WB . 0.814(17)
O3 C1 . 1.374(3)
O3 H3 . 0.906(17)
O4 C18 . 1.278(2)
O4 Sm1 2_666 2.3973(11)
O5 C18 . 1.256(2)
O6 C10 . 1.360(3)
O6 H6 . 0.923(17)
O7 C27 . 1.264(2)
O8 C27 . 1.267(2)
O9 C19 . 1.374(4)
O9 H9 . 0.944(19)
C1 C2 . 1.375(3)
C1 C6 . 1.385(3)
C2 C3 . 1.385(3)
C2 H2A . 0.9300
C3 C4 . 1.381(3)
C3 H3A . 0.9300
C4 C5 . 1.387(3)
C4 H4A . 0.9300
C5 C6 . 1.392(3)
C5 C7 . 1.464(3)
C6 H6A . 0.9300
C7 C8 . 1.313(3)
C7 H7A . 0.9300
C8 C9 . 1.470(2)
C8 H8A . 0.9300
C10 C11 . 1.382(3)
C10 C15 . 1.387(3)
C11 C12 . 1.375(3)
C11 H11A . 0.9300
C12 C13 . 1.390(3)
C12 H12A . 0.9300
C13 C14 . 1.391(3)
C13 H13A . 0.9300
C14 C15 . 1.397(3)
C14 C16 . 1.465(2)
C15 H15A . 0.9300
C16 C17 . 1.322(3)
C16 H16A . 0.9300
C17 C18 . 1.463(2)
C17 H17A . 0.9300
C19 C20 . 1.369(4)
C19 C24 . 1.379(3)
C20 C21 . 1.365(5)
C20 H20A . 0.9300
C21 C22 . 1.384(4)
C21 H21A . 0.9300
C22 C23 . 1.384(3)
C22 H22A . 0.9300
C23 C24 . 1.384(4)
C23 C25 . 1.468(3)
C24 H24A . 0.9300
C25 C26 . 1.321(3)
C25 H25A . 0.9300
C26 C27 . 1.473(2)
C26 H26A . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1WA O5 2_566 0.824(15) 2.022(16) 2.8183(18) 163(2)
O3 H3 O8 1_556 0.906(17) 1.764(17) 2.6692(19) 176(3)
O6 H6 O7 1_665 0.923(17) 1.781(17) 2.7005(19) 174(3)
O2W H2WA O9 2_665 0.844(17) 2.15(2) 2.947(4) 158(3)
O1W H1WB O2W 2_666 0.834(16) 1.856(16) 2.688(2) 175(2)
O2W H2WB O3 1_554 0.814(17) 1.980(18) 2.790(3) 173(4)
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_4
_geom_torsion
O1 Sm1 O1 C9 2_566 . 168.85(12)
O4 Sm1 O1 C9 2_666 . 10.38(11)
O1W Sm1 O1 C9 . . 83.64(10)
O2 Sm1 O1 C9 . . -6.26(10)
O8 Sm1 O1 C9 . . -147.01(10)
O7 Sm1 O1 C9 . . 125.36(10)
O5 Sm1 O1 C9 . . -104.36(10)
O4 Sm1 O1 C9 . . -63.72(10)
C27 Sm1 O1 C9 . . 168.52(10)
C18 Sm1 O1 C9 . . -84.31(10)
O1 Sm1 O1 Sm1 2_566 2_566 0.0
O4 Sm1 O1 Sm1 2_666 2_566 -158.47(4)
O1W Sm1 O1 Sm1 . 2_566 -85.21(6)
O2 Sm1 O1 Sm1 . 2_566 -175.11(8)
O8 Sm1 O1 Sm1 . 2_566 44.14(8)
O7 Sm1 O1 Sm1 . 2_566 -43.49(8)
O5 Sm1 O1 Sm1 . 2_566 86.80(5)
O4 Sm1 O1 Sm1 . 2_566 127.43(5)
C27 Sm1 O1 Sm1 . 2_566 -0.32(11)
C9 Sm1 O1 Sm1 . 2_566 -168.85(12)
C18 Sm1 O1 Sm1 . 2_566 106.84(5)
O1 Sm1 O2 C9 2_566 . 1.29(13)
O4 Sm1 O2 C9 2_666 . -160.19(12)
O1W Sm1 O2 C9 . . -70.81(11)
O8 Sm1 O2 C9 . . 133.68(11)
O7 Sm1 O2 C9 . . -118.04(12)
O5 Sm1 O2 C9 . . 79.13(11)
O4 Sm1 O2 C9 . . 130.57(12)
O1 Sm1 O2 C9 . . 6.49(10)
C27 Sm1 O2 C9 . . -166.51(12)
C18 Sm1 O2 C9 . . 104.25(12)
O1 Sm1 O4 C18 2_566 . 21.91(11)
O4 Sm1 O4 C18 2_666 . -177.95(12)
O1W Sm1 O4 C18 . . -139.30(10)
O2 Sm1 O4 C18 . . -95.58(10)
O8 Sm1 O4 C18 . . 86.05(10)
O7 Sm1 O4 C18 . . 120.58(9)
O5 Sm1 O4 C18 . . -0.04(9)
O1 Sm1 O4 C18 . . -53.10(10)
C27 Sm1 O4 C18 . . 103.73(10)
C9 Sm1 O4 C18 . . -76.57(10)
O1 Sm1 O4 Sm1 2_566 2_666 -160.13(4)
O4 Sm1 O4 Sm1 2_666 2_666 0.0
O1W Sm1 O4 Sm1 . 2_666 38.66(10)
O2 Sm1 O4 Sm1 . 2_666 82.38(5)
O8 Sm1 O4 Sm1 . 2_666 -96.00(5)
O7 Sm1 O4 Sm1 . 2_666 -61.47(6)
O5 Sm1 O4 Sm1 . 2_666 177.91(7)
O1 Sm1 O4 Sm1 . 2_666 124.86(5)
C27 Sm1 O4 Sm1 . 2_666 -78.32(6)
C9 Sm1 O4 Sm1 . 2_666 101.38(6)
C18 Sm1 O4 Sm1 . 2_666 177.95(12)
O1 Sm1 O5 C18 2_566 . -163.20(10)
O4 Sm1 O5 C18 2_666 . 2.25(11)
O1W Sm1 O5 C18 . . 141.53(11)
O2 Sm1 O5 C18 . . 76.54(10)
O8 Sm1 O5 C18 . . -78.70(10)
O7 Sm1 O5 C18 . . -90.91(11)
O4 Sm1 O5 C18 . . 0.04(9)
O1 Sm1 O5 C18 . . 127.32(10)
C27 Sm1 O5 C18 . . -83.23(10)
C9 Sm1 O5 C18 . . 101.64(10)
O1 Sm1 O7 C27 2_566 . 89.35(11)
O4 Sm1 O7 C27 2_666 . -98.15(11)
O1W Sm1 O7 C27 . . 170.79(11)
O2 Sm1 O7 C27 . . -140.97(10)
O8 Sm1 O7 C27 . . 2.16(9)
O5 Sm1 O7 C27 . . 17.23(12)
O4 Sm1 O7 C27 . . -41.05(11)
O1 Sm1 O7 C27 . . 129.50(10)
C9 Sm1 O7 C27 . . 173.03(10)
C18 Sm1 O7 C27 . . -13.98(12)
O1 Sm1 O8 C27 2_566 . -87.21(10)
O4 Sm1 O8 C27 2_666 . 69.81(10)
O1W Sm1 O8 C27 . . -15.98(12)
O2 Sm1 O8 C27 . . 133.36(11)
O7 Sm1 O8 C27 . . -2.16(9)
O5 Sm1 O8 C27 . . -169.92(10)
O4 Sm1 O8 C27 . . 136.53(10)
O1 Sm1 O8 C27 . . -127.82(10)
C9 Sm1 O8 C27 . . -169.02(11)
C18 Sm1 O8 C27 . . 163.84(11)
O3 C1 C2 C3 . . -178.3(2)
C6 C1 C2 C3 . . 1.5(3)
C1 C2 C3 C4 . . 0.9(4)
C2 C3 C4 C5 . . -1.5(4)
C3 C4 C5 C6 . . -0.4(3)
C3 C4 C5 C7 . . 174.3(2)
O3 C1 C6 C5 . . 176.38(18)
C2 C1 C6 C5 . . -3.5(3)
C4 C5 C6 C1 . . 2.9(3)
C7 C5 C6 C1 . . -172.11(18)
C4 C5 C7 C8 . . -7.3(3)
C6 C5 C7 C8 . . 167.4(2)
C5 C7 C8 C9 . . -171.47(18)
Sm1 O2 C9 O1 . . -11.77(18)
Sm1 O2 C9 C8 . . 165.59(15)
Sm1 O1 C9 O2 2_566 . 165.90(18)
Sm1 O1 C9 O2 . . 11.05(17)
Sm1 O1 C9 C8 2_566 . -11.5(4)
Sm1 O1 C9 C8 . . -166.37(15)
Sm1 O1 C9 Sm1 2_566 . 154.8(3)
C7 C8 C9 O2 . . -4.1(3)
C7 C8 C9 O1 . . 173.30(18)
C7 C8 C9 Sm1 . . 75.2(6)
O1 Sm1 C9 O2 2_566 . -178.87(11)
O4 Sm1 C9 O2 2_666 . 19.83(12)
O1W Sm1 C9 O2 . . 103.17(12)
O8 Sm1 C9 O2 . . -99.16(16)
O7 Sm1 C9 O2 . . 100.89(13)
O5 Sm1 C9 O2 . . -98.27(11)
O4 Sm1 C9 O2 . . -47.93(12)
O1 Sm1 C9 O2 . . -168.52(18)
C18 Sm1 C9 O2 . . -73.28(12)
O1 Sm1 C9 O1 2_566 . -10.35(11)
O4 Sm1 C9 O1 2_666 . -171.66(9)
O1W Sm1 C9 O1 . . -88.32(10)
O2 Sm1 C9 O1 . . 168.52(17)
O8 Sm1 C9 O1 . . 69.36(16)
O7 Sm1 C9 O1 . . -90.60(13)
O5 Sm1 C9 O1 . . 70.24(9)
O4 Sm1 C9 O1 . . 120.58(9)
C18 Sm1 C9 O1 . . 95.23(10)
O1 Sm1 C9 C8 2_566 . 94.1(6)
O4 Sm1 C9 C8 2_666 . -67.2(6)
O1W Sm1 C9 C8 . . 16.2(6)
O2 Sm1 C9 C8 . . -87.0(6)
O8 Sm1 C9 C8 . . 173.9(5)
O7 Sm1 C9 C8 . . 13.9(6)
O5 Sm1 C9 C8 . . 174.7(6)
O4 Sm1 C9 C8 . . -134.9(6)
O1 Sm1 C9 C8 . . 104.5(6)
C18 Sm1 C9 C8 . . -160.3(6)
O6 C10 C11 C12 . . 178.7(2)
C15 C10 C11 C12 . . -0.5(3)
C10 C11 C12 C13 . . -0.5(3)
C11 C12 C13 C14 . . 0.8(3)
C12 C13 C14 C15 . . -0.3(3)
C12 C13 C14 C16 . . 179.75(19)
O6 C10 C15 C14 . . -178.21(18)
C11 C10 C15 C14 . . 1.1(3)
C13 C14 C15 C10 . . -0.7(3)
C16 C14 C15 C10 . . 179.31(18)
C13 C14 C16 C17 . . -179.3(2)
C15 C14 C16 C17 . . 0.7(3)
C14 C16 C17 C18 . . -179.51(17)
Sm1 O5 C18 O4 . . -0.08(16)
Sm1 O5 C18 C17 . . 179.55(15)
Sm1 O4 C18 O5 2_666 . -175.69(16)
Sm1 O4 C18 O5 . . 0.08(16)
Sm1 O4 C18 C17 2_666 . 4.7(3)
Sm1 O4 C18 C17 . . -179.57(13)
Sm1 O4 C18 Sm1 2_666 . -175.8(3)
C16 C17 C18 O5 . . -3.0(3)
C16 C17 C18 O4 . . 176.63(17)
O1 Sm1 C18 O5 2_566 . 17.26(11)
O4 Sm1 C18 O5 2_666 . -178.03(10)
O1W Sm1 C18 O5 . . -86.14(17)
O2 Sm1 C18 O5 . . -100.60(10)
O8 Sm1 C18 O5 . . 94.28(10)
O7 Sm1 C18 O5 . . 107.58(10)
O4 Sm1 C18 O5 . . -179.92(16)
O1 Sm1 C18 O5 . . -49.91(10)
C27 Sm1 C18 O5 . . 101.40(10)
C9 Sm1 C18 O5 . . -76.10(10)
O1 Sm1 C18 O4 2_566 . -162.82(9)
O4 Sm1 C18 O4 2_666 . 1.89(11)
O1W Sm1 C18 O4 . . 93.79(16)
O2 Sm1 C18 O4 . . 79.32(9)
O8 Sm1 C18 O4 . . -85.80(9)
O7 Sm1 C18 O4 . . -72.50(10)
O5 Sm1 C18 O4 . . 179.92(16)
O1 Sm1 C18 O4 . . 130.01(9)
C27 Sm1 C18 O4 . . -78.68(10)
C9 Sm1 C18 O4 . . 103.82(10)
C24 C19 C20 C21 . . 0.0(6)
C19 C20 C21 C22 . . 0.9(6)
C20 C21 C22 C23 . . -1.5(6)
C21 C22 C23 C24 . . 1.1(5)
C21 C22 C23 C25 . . -177.8(3)
C20 C19 C24 C23 . . -0.4(5)
O9 C19 C24 C23 . . 179.8(3)
C22 C23 C24 C19 . . -0.2(5)
C25 C23 C24 C19 . . 178.7(3)
C22 C23 C25 C26 . . 168.4(3)
C24 C23 C25 C26 . . -10.5(4)
C23 C25 C26 C27 . . -178.1(2)
Sm1 O7 C27 O8 . . -3.80(17)
Sm1 O7 C27 C26 . . 176.78(15)
Sm1 O8 C27 O7 . . 3.86(17)
Sm1 O8 C27 C26 . . -176.71(14)
C25 C26 C27 O7 . . 0.8(3)
C25 C26 C27 O8 . . -178.66(19)
O1 Sm1 C27 O7 2_566 . -86.87(10)
O4 Sm1 C27 O7 2_666 . 76.12(10)
O1W Sm1 C27 O7 . . -9.11(11)
O2 Sm1 C27 O7 . . 82.40(16)
O8 Sm1 C27 O7 . . -176.12(17)
O5 Sm1 C27 O7 . . -166.09(10)
O4 Sm1 C27 O7 . . 142.72(10)
O1 Sm1 C27 O7 . . -86.56(14)
C18 Sm1 C27 O7 . . 168.29(10)
O1 Sm1 C27 O8 2_566 . 89.25(10)
O4 Sm1 C27 O8 2_666 . -107.76(10)
O1W Sm1 C27 O8 . . 167.01(10)
O2 Sm1 C27 O8 . . -101.48(16)
O7 Sm1 C27 O8 . . 176.12(17)
O5 Sm1 C27 O8 . . 10.03(10)
O4 Sm1 C27 O8 . . -41.16(10)
O1 Sm1 C27 O8 . . 89.55(12)
