#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/52/2015214.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_2015214
loop_
_publ_author_name
'Zhu, Yan-Jun'
'Chen, Jin-Xiang'
'Zhang, Wen-Hua'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;catena-Poly[[[diaqua[trans-3-(4-pyridyl)acrylato]samarium(III)]-di-μ-trans-3-(4-pyridyl)acrylato]
 dihydrate]
;
_journal_coeditor_code           SQ1225
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m491
_journal_page_last               m493
_journal_paper_doi               10.1107/S0108270105031471
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Sm (C8 H6 N1 O2)3 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C24 H22 N3 O8 Sm, 2H2 O'
_chemical_formula_sum            'C24 H26 N3 O10 Sm'
_chemical_formula_weight         666.83
_chemical_name_systematic
;
catena-Poly[[[diaqua[trans-3-(4-pyridyl)acrylato]samarium(III)]-di-μ-trans-
3-(4-pyridyl)acrylato] dihydrate]
;
_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                111.782(2)
_cell_angle_beta                 98.825(2)
_cell_angle_gamma                100.605(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2459(8)
_cell_length_b                   12.6631(15)
_cell_length_c                   14.3286(16)
_cell_measurement_reflns_used    5348
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     1324.7(3)
_computing_cell_refinement       CrystalClear)
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13165
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 6
_diffrn_standards_interval_time  12
_diffrn_standards_number         720
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.699
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+0.9553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                4571
_reflns_number_total             4840
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq1225.cif
_cod_data_source_block           I
_cod_database_code               2015214
_cod_database_fobs_code          2015214
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sm1 0.781720(19) 0.565469(13) 0.529619(11) 0.01467(7) Uani d . 1 . . Sm
O1 0.8531(3) 0.4493(2) 0.63592(17) 0.0232(5) Uani d . 1 . . O
O2 0.6943(3) 0.5701(2) 0.69022(17) 0.0201(5) Uani d . 1 . . O
O3 0.5300(3) 0.39386(19) 0.47128(17) 0.0196(5) Uani d . 1 . . O
O4 0.3006(3) 0.2467(2) 0.41408(19) 0.0235(5) Uani d . 1 . . O
O5 0.8865(3) 0.41318(19) 0.41783(16) 0.0187(5) Uani d . 1 . . O
O6 0.9950(3) 0.2866(2) 0.31192(18) 0.0244(5) Uani d . 1 . . O
O7 0.6364(3) 0.5384(2) 0.35607(17) 0.0202(5) Uani d D 1 . . O
H25 0.5329(18) 0.499(3) 0.335(2) 0.024 Uiso d D 1 . . H
H26 0.679(3) 0.533(3) 0.3049(16) 0.024 Uiso d D 1 . . H
O8 0.9550(3) 0.6918(2) 0.46166(18) 0.0212(5) Uani d D 1 . . O
H27 1.016(4) 0.658(3) 0.425(2) 0.025 Uiso d D 1 . . H
H28 0.908(4) 0.732(3) 0.437(2) 0.025 Uiso d D 1 . . H
O9 1.1028(5) 0.0278(4) 0.2276(3) 0.0782(12) Uani d D 1 . . O
H29 1.142(7) 0.086(3) 0.286(2) 0.094 Uiso d D 1 . . H
H30 1.017(5) 0.039(5) 0.195(4) 0.094 Uiso d D 1 . . H
O10 1.1122(8) -0.2044(5) 0.2021(9) 0.183(4) Uani d D 1 . . O
H31 1.168(13) -0.153(8) 0.185(10) 0.220 Uiso d D 1 . . H
H32 1.033(10) -0.179(9) 0.227(8) 0.220 Uiso d D 1 . . H
N1 0.7293(4) 0.5283(4) 1.1685(3) 0.0452(9) Uani d . 1 . . N
N2 0.7913(4) -0.1654(3) 0.3829(2) 0.0318(7) Uani d . 1 . . N
N3 0.2294(7) 0.0697(3) -0.0816(3) 0.0696(14) Uani d . 1 . . N
C1 0.7771(4) 0.4988(3) 0.7022(2) 0.0184(4) Uani d . 1 . . C
C2 0.7835(4) 0.4750(3) 0.7964(3) 0.0240(8) Uani d . 1 . . C
H2 0.8237 0.4105 0.7998 0.029 Uiso calc R 1 . . H
C3 0.7338(4) 0.5428(3) 0.8756(3) 0.0250(8) Uani d . 1 . . C
H3 0.6910 0.6041 0.8669 0.030 Uiso calc R 1 . . H
C4 0.7365(5) 0.5351(3) 0.9754(3) 0.0282(8) Uani d . 1 . . C
C5 0.6781(5) 0.6164(4) 1.0492(3) 0.0345(9) Uani d . 1 . . C
H5 0.6396 0.6764 1.0351 0.041 Uiso calc R 1 . . H
C6 0.6766(6) 0.6094(4) 1.1426(4) 0.0506(6) Uani d . 1 . . C
H6 0.6357 0.6656 1.1915 0.061 Uiso calc R 1 . . H
C7 0.7863(6) 0.4511(4) 1.0978(4) 0.0506(6) Uani d . 1 . . C
H7 0.8261 0.3932 1.1149 0.061 Uiso calc R 1 . . H
C8 0.7915(5) 0.4496(4) 1.0014(3) 0.0339(9) Uani d . 1 . . C
H8 0.8317 0.3915 0.9538 0.041 Uiso calc R 1 . . H
C9 0.4602(4) 0.2839(3) 0.4367(2) 0.0184(4) Uani d . 1 . . C
C10 0.5702(4) 0.2026(3) 0.4264(3) 0.0201(7) Uani d . 1 . . C
H10 0.6901 0.2341 0.4470 0.024 Uiso calc R 1 . . H
C11 0.5067(4) 0.0868(3) 0.3892(3) 0.0237(7) Uani d . 1 . . C
H11 0.3868 0.0571 0.3644 0.028 Uiso calc R 1 . . H
C12 0.6071(4) 0.0005(3) 0.3833(3) 0.0235(7) Uani d . 1 . . C
C13 0.5276(5) -0.1110(3) 0.3732(3) 0.0280(8) Uani d . 1 . . C
H13 0.4081 -0.1336 0.3648 0.034 Uiso calc R 1 . . H
C14 0.6238(5) -0.1889(3) 0.3753(3) 0.0313(9) Uani d . 1 . . C
H14 0.5676 -0.2636 0.3712 0.038 Uiso calc R 1 . . H
C15 0.8654(5) -0.0597(3) 0.3876(3) 0.0328(9) Uani d . 1 . . C
H15 0.9835 -0.0421 0.3901 0.039 Uiso calc R 1 . . H
C16 0.7809(5) 0.0259(3) 0.3892(3) 0.0278(8) Uani d . 1 . . C
H16 0.8405 0.1003 0.3942 0.033 Uiso calc R 1 . . H
C17 0.8716(4) 0.3278(3) 0.3312(2) 0.0184(4) Uani d . 1 . . C
C18 0.7059(4) 0.2804(3) 0.2541(3) 0.0221(7) Uani d . 1 . . C
H18 0.6088 0.3015 0.2757 0.027 Uiso calc R 1 . . H
C19 0.6880(5) 0.2100(3) 0.1566(3) 0.0298(8) Uani d . 1 . . C
H19 0.7853 0.1869 0.1369 0.036 Uiso calc R 1 . . H
C20 0.5275(6) 0.1645(3) 0.0754(3) 0.0383(10) Uani d . 1 . . C
C21 0.5313(7) 0.1257(4) -0.0281(3) 0.0522(13) Uani d . 1 . . C
H21 0.6368 0.1305 -0.0473 0.063 Uiso calc R 1 . . H
C22 0.3791(6) 0.0798(4) -0.1032(4) 0.0506(6) Uani d . 1 . . C
H22 0.3835 0.0544 -0.1738 0.061 Uiso calc R 1 . . H
C23 0.2235(6) 0.1081(4) 0.0171(3) 0.0506(6) Uani d . 1 . . C
H23 0.1154 0.1025 0.0331 0.061 Uiso calc R 1 . . H
C24 0.3689(6) 0.1562(4) 0.0986(3) 0.0462(11) Uani d . 1 . . C
H24 0.3600 0.1827 0.1684 0.055 Uiso calc R 1 . . H
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'
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
_geom_angle_publ_flag
O5 Sm1 O7 . . 77.38(7) yes
O5 Sm1 O4 . 2_666 154.64(8) yes
O7 Sm1 O4 . 2_666 83.76(8) yes
O5 Sm1 O3 . . 79.83(7) yes
O7 Sm1 O3 . . 74.40(7) yes
O4 Sm1 O3 2_666 . 111.35(7) yes
O5 Sm1 O2 . . 125.51(7) no
O7 Sm1 O2 . . 135.99(7) no
O4 Sm1 O2 2_666 . 79.84(7) no
O3 Sm1 O2 . . 74.19(7) no
O5 Sm1 O8 . . 83.36(7) yes
O7 Sm1 O8 . . 67.87(8) no
O4 Sm1 O8 2_666 . 73.84(7) no
O3 Sm1 O8 . . 141.18(7) no
O2 Sm1 O8 . . 141.99(8) no
O5 Sm1 O6 . 2_766 113.49(7) no
O7 Sm1 O6 . 2_766 141.26(8) no
O4 Sm1 O6 2_666 2_766 72.14(8) no
O3 Sm1 O6 . 2_766 142.43(7) no
O2 Sm1 O6 . 2_766 69.65(7) no
O8 Sm1 O6 . 2_766 76.38(8) no
O5 Sm1 O1 . . 75.81(7) yes
O7 Sm1 O1 . . 141.76(8) no
O4 Sm1 O1 2_666 . 128.45(7) no
O3 Sm1 O1 . . 74.43(7) no
O2 Sm1 O1 . . 51.50(7) no
O8 Sm1 O1 . . 134.11(7) no
O6 Sm1 O1 2_766 . 75.36(8) no
O5 Sm1 O5 . 2_766 63.65(8) no
O7 Sm1 O5 . 2_766 122.22(7) no
O4 Sm1 O5 2_666 2_766 115.00(7) no
O3 Sm1 O5 . 2_766 131.89(7) no
O2 Sm1 O5 . 2_766 101.70(7) no
O8 Sm1 O5 . 2_766 66.80(7) no
O6 Sm1 O5 2_766 2_766 50.04(7) no
O1 Sm1 O5 . 2_766 67.31(7) yes
O5 Sm1 O3 . 2_666 133.91(7) no
O7 Sm1 O3 . 2_666 69.11(7) no
O4 Sm1 O3 2_666 2_666 49.83(7) no
O3 Sm1 O3 . 2_666 61.58(8) no
O2 Sm1 O3 . 2_666 69.10(7) no
O8 Sm1 O3 . 2_666 110.69(7) no
O6 Sm1 O3 2_766 2_666 112.47(7) no
O1 Sm1 O3 . 2_666 113.26(7) no
O5 Sm1 O3 2_766 2_666 162.44(7) no
C1 O1 Sm1 . . 92.57(18) no
C1 O2 Sm1 . . 94.83(18) no
C9 O3 Sm1 . . 152.5(2) no
C9 O3 Sm1 . 2_666 89.06(18) no
Sm1 O3 Sm1 . 2_666 118.42(8) no
C9 O4 Sm1 . 2_666 100.81(19) no
C17 O5 Sm1 . . 151.5(2) no
C17 O5 Sm1 . 2_766 90.87(18) no
Sm1 O5 Sm1 . 2_766 116.35(8) no
C17 O6 Sm1 . 2_766 98.24(19) no
Sm1 O7 H25 . . 116(2) no
Sm1 O7 H26 . . 128(2) no
H25 O7 H26 . . 110.1(16) no
Sm1 O8 H27 . . 114(2) no
Sm1 O8 H28 . . 119(2) no
H27 O8 H28 . . 111.5(17) no
H29 O9 H30 . . 109(5) no
H31 O10 H32 . . 109(11) no
C7 N1 C6 . . 116.3(4) no
C14 N2 C15 . . 116.2(3) no
C23 N3 C22 . . 118.3(4) no
O1 C1 O2 . . 120.9(3) no
O1 C1 C2 . . 120.1(3) no
O2 C1 C2 . . 119.0(3) no
C3 C2 C1 . . 120.5(3) no
C3 C2 H2 . . 119.8 no
C1 C2 H2 . . 119.8 no
C2 C3 C4 . . 128.0(3) no
C2 C3 H3 . . 116.0 no
C4 C3 H3 . . 116.0 no
C5 C4 C8 . . 117.0(3) no
C5 C4 C3 . . 118.8(3) no
C8 C4 C3 . . 124.2(3) no
C6 C5 C4 . . 119.7(4) no
C6 C5 H5 . . 120.2 no
C4 C5 H5 . . 120.2 no
N1 C6 C5 . . 123.8(5) no
N1 C6 H6 . . 118.1 no
C5 C6 H6 . . 118.1 no
N1 C7 C8 . . 124.5(5) no
N1 C7 H7 . . 117.7 no
C8 C7 H7 . . 117.7 no
C7 C8 C4 . . 118.6(4) no
C7 C8 H8 . . 120.7 no
C4 C8 H8 . . 120.7 no
O4 C9 O3 . . 120.1(3) no
O4 C9 C10 . . 121.3(3) no
O3 C9 C10 . . 118.6(3) no
C11 C10 C9 . . 122.0(3) no
C11 C10 H10 . . 119.0 no
C9 C10 H10 . . 119.0 no
C10 C11 C12 . . 125.4(3) no
C10 C11 H11 . . 117.3 no
C12 C11 H11 . . 117.3 no
C13 C12 C16 . . 117.5(3) no
C13 C12 C11 . . 119.4(3) no
C16 C12 C11 . . 123.1(3) no
C14 C13 C12 . . 119.4(4) no
C14 C13 H13 . . 120.3 no
C12 C13 H13 . . 120.3 no
N2 C14 C13 . . 123.9(3) no
N2 C14 H14 . . 118.1 no
C13 C14 H14 . . 118.1 no
N2 C15 C16 . . 124.2(4) no
N2 C15 H15 . . 117.9 no
C16 C15 H15 . . 117.9 no
C15 C16 C12 . . 118.7(3) no
C15 C16 H16 . . 120.7 no
C12 C16 H16 . . 120.7 no
O6 C17 O5 . . 120.5(3) no
O6 C17 C18 . . 121.0(3) no
O5 C17 C18 . . 118.5(3) no
C19 C18 C17 . . 122.4(3) no
C19 C18 H18 . . 118.8 no
C17 C18 H18 . . 118.8 no
C18 C19 C20 . . 124.7(4) no
C18 C19 H19 . . 117.7 no
C20 C19 H19 . . 117.7 no
C21 C20 C24 . . 117.7(4) no
C21 C20 C19 . . 120.0(4) no
C24 C20 C19 . . 122.3(4) no
C20 C21 C22 . . 119.1(5) no
C20 C21 H21 . . 120.4 no
C22 C21 H21 . . 120.4 no
N3 C22 C21 . . 123.4(5) no
N3 C22 H22 . . 118.3 no
C21 C22 H22 . . 118.3 no
N3 C23 C24 . . 122.9(5) no
N3 C23 H23 . . 118.6 no
C24 C23 H23 . . 118.6 no
C20 C24 C23 . . 118.7(4) no
C20 C24 H24 . . 120.7 no
C23 C24 H24 . . 120.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm1 O5 . 2.404(2) yes
Sm1 O7 . 2.457(2) yes
Sm1 O4 2_666 2.471(2) yes
Sm1 O3 . 2.488(2) yes
Sm1 O2 . 2.499(2) yes
Sm1 O8 . 2.508(2) yes
Sm1 O6 2_766 2.519(2) yes
Sm1 O1 . 2.557(2) yes
Sm1 O5 2_766 2.659(2) yes
Sm1 O3 2_666 2.712(2) yes
O1 C1 . 1.254(4) no
O2 C1 . 1.272(4) no
O3 C9 . 1.273(4) no
O3 Sm1 2_666 2.712(2) no
O4 C9 . 1.259(4) no
O4 Sm1 2_666 2.471(2) no
O5 C17 . 1.278(4) no
O5 Sm1 2_766 2.659(2) no
O6 C17 . 1.249(4) no
O6 Sm1 2_766 2.519(2) no
O7 H25 . 0.848(10) no
O7 H26 . 0.848(10) no
O8 H27 . 0.84(3) no
O8 H28 . 0.84(4) no
O9 H29 . 0.85(3) no
O9 H30 . 0.85(5) no
O10 H31 . 0.86(12) no
O10 H32 . 0.85(10) no
N1 C7 . 1.336(6) no
N1 C6 . 1.334(6) no
N2 C14 . 1.337(5) no
N2 C15 . 1.338(5) no
N3 C23 . 1.327(6) no
N3 C22 . 1.313(7) no
C1 C2 . 1.483(4) no
C2 C3 . 1.320(5) no
C2 H2 . 0.9500 no
C3 C4 . 1.465(5) no
C3 H3 . 0.9500 no
C4 C5 . 1.393(5) no
C4 C8 . 1.396(5) no
C5 C6 . 1.376(6) no
C5 H5 . 0.9500 no
C6 H6 . 0.9500 no
C7 C8 . 1.381(6) no
C7 H7 . 0.9500 no
C8 H8 . 0.9500 no
C9 C10 . 1.475(4) no
C10 C11 . 1.327(5) no
C10 H10 . 0.9500 no
C11 C12 . 1.473(5) no
C11 H11 . 0.9500 no
C12 C13 . 1.387(5) no
C12 C16 . 1.393(5) no
C13 C14 . 1.380(5) no
C13 H13 . 0.9500 no
C14 H14 . 0.9500 no
C15 C16 . 1.387(5) no
C15 H15 . 0.9500 no
C16 H16 . 0.9500 no
C17 C18 . 1.480(5) no
C18 C19 . 1.316(5) no
C18 H18 . 0.9500 no
C19 C20 . 1.479(5) no
C19 H19 . 0.9500 no
C20 C21 . 1.385(6) no
C20 C24 . 1.393(6) no
C21 C22 . 1.387(6) no
C21 H21 . 0.9500 no
C22 H22 . 0.9500 no
C23 C24 . 1.394(6) no
C23 H23 . 0.9500 no
C24 H24 . 0.9500 no
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
_geom_hbond_publ_flag
O7 H25 O2 2_666 0.848(10) 1.834(10) 2.675(3) 171(3) yes
O7 H26 N1 1_554 0.848(10) 2.040(14) 2.870(4) 166(3) yes
O8 H27 O1 2_766 0.84(3) 1.93(3) 2.741(3) 162(3) yes
O8 H28 N2 1_565 0.84(4) 2.05(4) 2.883(4) 177(3) yes
O9 H29 O4 1_655 0.85(3) 2.17(2) 2.997(4) 163(6) yes
O9 H30 N3 2_655 0.85(5) 2.22(4) 2.913(6) 138(5) yes
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
_geom_torsion_publ_flag
O5 Sm1 O1 C1 . . -167.9(2) no
O7 Sm1 O1 C1 . . -121.1(2) no
O4 Sm1 O1 C1 2_666 . 20.5(2) no
O3 Sm1 O1 C1 . . -84.69(19) no
O2 Sm1 O1 C1 . . -2.72(18) no
O8 Sm1 O1 C1 . . 126.41(19) no
O6 Sm1 O1 C1 2_766 . 72.72(19) no
O5 Sm1 O1 C1 2_766 . 125.1(2) no
O3 Sm1 O1 C1 2_666 . -35.8(2) no
O5 Sm1 O2 C1 . . 20.5(2) no
O7 Sm1 O2 C1 . . 131.08(19) no
O4 Sm1 O2 C1 2_666 . -159.1(2) no
O3 Sm1 O2 C1 . . 85.14(19) no
O8 Sm1 O2 C1 . . -112.6(2) no
O6 Sm1 O2 C1 2_766 . -84.48(19) no
O1 Sm1 O2 C1 . . 2.69(18) no
O5 Sm1 O2 C1 2_766 . -45.40(19) no
O3 Sm1 O2 C1 2_666 . 150.2(2) no
O5 Sm1 O3 C9 . . 24.9(4) no
O7 Sm1 O3 C9 . . 104.5(4) no
O4 Sm1 O3 C9 2_666 . -178.8(4) no
O2 Sm1 O3 C9 . . -106.7(4) no
O8 Sm1 O3 C9 . . 90.7(4) no
O6 Sm1 O3 C9 2_766 . -90.6(4) no
O1 Sm1 O3 C9 . . -53.1(4) no
O5 Sm1 O3 C9 2_766 . -15.0(5) no
O3 Sm1 O3 C9 2_666 . 178.8(5) no
O5 Sm1 O3 Sm1 . 2_666 -153.94(10) no
O7 Sm1 O3 Sm1 . 2_666 -74.34(9) no
O4 Sm1 O3 Sm1 2_666 2_666 2.35(11) no
O2 Sm1 O3 Sm1 . 2_666 74.44(9) no
O8 Sm1 O3 Sm1 . 2_666 -88.18(13) no
O6 Sm1 O3 Sm1 2_766 2_666 90.53(13) no
O1 Sm1 O3 Sm1 . 2_666 128.09(10) no
O5 Sm1 O3 Sm1 2_766 2_666 166.11(7) no
O3 Sm1 O3 Sm1 2_666 2_666 0.0 no
O7 Sm1 O5 C17 . . -25.2(4) no
O4 Sm1 O5 C17 2_666 . -68.1(5) no
O3 Sm1 O5 C17 . . 51.0(4) no
O2 Sm1 O5 C17 . . 113.1(4) no
O8 Sm1 O5 C17 . . -93.9(4) no
O6 Sm1 O5 C17 2_766 . -165.9(4) no
O1 Sm1 O5 C17 . . 127.3(4) no
O5 Sm1 O5 C17 2_766 . -161.3(5) no
O3 Sm1 O5 C17 2_666 . 18.5(5) no
O7 Sm1 O5 Sm1 . 2_766 136.10(10) no
O4 Sm1 O5 Sm1 2_666 2_766 93.21(18) no
O3 Sm1 O5 Sm1 . 2_766 -147.77(10) no
O2 Sm1 O5 Sm1 . 2_766 -85.68(11) no
O8 Sm1 O5 Sm1 . 2_766 67.37(9) no
O6 Sm1 O5 Sm1 2_766 2_766 -4.63(11) no
O1 Sm1 O5 Sm1 . 2_766 -71.42(9) no
O5 Sm1 O5 Sm1 2_766 2_766 0.0 no
O3 Sm1 O5 Sm1 2_666 2_766 179.81(7) no
Sm1 O1 C1 O2 . . 4.9(3) no
Sm1 O1 C1 C2 . . -174.9(3) no
Sm1 O2 C1 O1 . . -5.0(3) no
Sm1 O2 C1 C2 . . 174.8(3) no
O1 C1 C2 C3 . . 166.5(3) no
O2 C1 C2 C3 . . -13.2(5) no
C1 C2 C3 C4 . . -177.8(3) no
C2 C3 C4 C5 . . 179.8(4) no
C2 C3 C4 C8 . . -1.4(6) no
C8 C4 C5 C6 . . -0.1(6) no
C3 C4 C5 C6 . . 178.8(4) no
C7 N1 C6 C5 . . 0.2(7) no
C4 C5 C6 N1 . . 0.3(7) no
C6 N1 C7 C8 . . -0.9(7) no
N1 C7 C8 C4 . . 1.1(7) no
C5 C4 C8 C7 . . -0.5(6) no
C3 C4 C8 C7 . . -179.4(4) no
Sm1 O4 C9 O3 2_666 . -4.5(3) no
Sm1 O4 C9 C10 2_666 . 174.0(2) no
Sm1 O3 C9 O4 . . -174.9(3) no
Sm1 O3 C9 O4 2_666 . 4.0(3) no
Sm1 O3 C9 C10 . . 6.5(6) no
Sm1 O3 C9 C10 2_666 . -174.5(3) no
O4 C9 C10 C11 . . 2.7(5) no
O3 C9 C10 C11 . . -178.8(3) no
C9 C10 C11 C12 . . -175.4(3) no
C10 C11 C12 C13 . . 160.5(3) no
C10 C11 C12 C16 . . -18.3(6) no
C16 C12 C13 C14 . . 3.6(5) no
C11 C12 C13 C14 . . -175.3(3) no
C15 N2 C14 C13 . . -0.6(5) no
C12 C13 C14 N2 . . -2.6(6) no
C14 N2 C15 C16 . . 2.6(5) no
N2 C15 C16 C12 . . -1.4(6) no
C13 C12 C16 C15 . . -1.8(5) no
C11 C12 C16 C15 . . 177.1(3) no
Sm1 O6 C17 O5 2_766 . -6.3(3) no
Sm1 O6 C17 C18 2_766 . 172.7(3) no
Sm1 O5 C17 O6 . . 169.2(3) no
Sm1 O5 C17 O6 2_766 . 5.9(3) no
Sm1 O5 C17 C18 . . -9.9(6) no
Sm1 O5 C17 C18 2_766 . -173.1(3) no
O6 C17 C18 C19 . . -13.1(5) no
O5 C17 C18 C19 . . 166.0(3) no
C17 C18 C19 C20 . . -177.2(3) no
C18 C19 C20 C21 . . 158.2(4) no
C18 C19 C20 C24 . . -23.3(6) no
C24 C20 C21 C22 . . -0.6(6) no
C19 C20 C21 C22 . . 178.0(4) no
C23 N3 C22 C21 . . 1.7(7) no
C20 C21 C22 N3 . . -0.7(7) no
C22 N3 C23 C24 . . -1.4(7) no
C21 C20 C24 C23 . . 0.9(6) no
C19 C20 C24 C23 . . -177.6(4) no
N3 C23 C24 C20 . . 0.1(7) no
