#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/30/2213071.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_2213071
loop_
_publ_author_name
'Fu-Yong Fang'
'Xian-Xia Guo'
'Wen-Dong Song'
_publ_section_title
;
 Poly[[[diaquabis(1,10-phenanthroline)samarium(III)]-tri-μ₂-oxalato]
 tetrahydrate]
;
_journal_coeditor_code           ZL2003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1031
_journal_page_last               m1033
_journal_paper_doi               10.1107/S1600536807010586
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sm2 (C2 O4)3 (C10 H8 N2)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C30 H20 N4 O14 Sm2, 4(H2 O)'
_chemical_formula_sum            'C30 H28 N4 O18 Sm2'
_chemical_formula_weight         1033.26
_chemical_name_systematic
;
Poly[[[diaquabis(1,10-phenanthroline)samarium(III)]-tri-μ₂-oxalato]
tetrahydrate]
;
_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                109.2290(10)
_cell_angle_beta                 106.4490(10)
_cell_angle_gamma                95.7000(10)
_cell_formula_units_Z            2
_cell_length_a                   10.17160(10)
_cell_length_b                   12.4806(2)
_cell_length_c                   14.7630(2)
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.21
_cell_volume                     1658.33(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX II area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10096
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.597
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.504
_refine_diff_density_min         -2.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0274
_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)+(0.0513P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                5578
_reflns_number_total             6377
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zl2003.cif
_cod_data_source_block           I
_cod_original_cell_volume        1658.32(4)
_cod_database_code               2213071
_cod_database_fobs_code          2213071
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
C C1 0.4838(4) 0.7321(3) 0.2511(3) 0.0267(8) Uani d . 1
C C2 0.6140(4) 0.7188(3) 0.2173(3) 0.0270(8) Uani d . 1
C C3 0.5396(4) 0.4089(4) 0.1681(3) 0.0286(9) Uani d . 1
C C4 0.6979(4) 0.4097(3) 0.2056(3) 0.0257(8) Uani d . 1
C C5 0.4803(4) 0.5586(3) 0.5236(3) 0.0283(9) Uani d . 1
C C6 0.5759(4) 1.0064(3) 0.0347(3) 0.0259(8) Uani d . 1
C C7 0.4811(5) 1.0577(4) 0.2161(3) 0.0352(10) Uani d . 1
H H7 0.5718 1.0448 0.2271 0.042 Uiso calc R 1
C C8 0.4656(6) 1.1676(4) 0.2661(4) 0.0439(12) Uani d . 1
H H8 0.5437 1.2273 0.3070 0.053 Uiso calc R 1
C C9 0.3344(6) 1.1870(4) 0.2546(4) 0.0453(12) Uani d . 1
H H9 0.3215 1.2608 0.2873 0.054 Uiso calc R 1
C C10 0.2178(5) 1.0954(4) 0.1931(3) 0.0375(10) Uani d . 1
C C11 0.0769(6) 1.1077(5) 0.1828(4) 0.0478(12) Uani d . 1
H H11 0.0603 1.1799 0.2158 0.057 Uiso calc R 1
C C12 -0.0315(5) 1.0183(5) 0.1273(4) 0.0466(12) Uani d . 1
H H12 -0.1220 1.0288 0.1230 0.056 Uiso calc R 1
C C13 -0.0108(5) 0.9059(4) 0.0739(3) 0.0375(10) Uani d . 1
C C14 -0.1225(5) 0.8098(5) 0.0139(4) 0.0460(12) Uani d . 1
H H14 -0.2141 0.8165 0.0096 0.055 Uiso calc R 1
C C15 -0.0957(5) 0.7070(5) -0.0377(4) 0.0473(12) Uani d . 1
H H15 -0.1687 0.6428 -0.0779 0.057 Uiso calc R 1
C C16 0.0428(5) 0.6988(4) -0.0297(3) 0.0380(10) Uani d . 1
H H16 0.0595 0.6280 -0.0658 0.046 Uiso calc R 1
C C17 0.1263(4) 0.8898(4) 0.0793(3) 0.0298(9) Uani d . 1
C C18 0.2433(4) 0.9860(3) 0.1430(3) 0.0279(8) Uani d . 1
C C19 0.6495(5) 0.8940(4) 0.5422(3) 0.0385(10) Uani d . 1
H H19 0.5554 0.8564 0.5137 0.046 Uiso calc R 1
C C20 0.6854(6) 1.0089(4) 0.6119(4) 0.0478(13) Uani d . 1
H H20 0.6166 1.0466 0.6293 0.057 Uiso calc R 1
C C21 0.8224(7) 1.0641(4) 0.6538(4) 0.0508(14) Uani d . 1
H H21 0.8482 1.1404 0.7003 0.061 Uiso calc R 1
C C22 0.9242(6) 1.0066(4) 0.6270(3) 0.0430(12) Uani d . 1
C C23 1.0708(7) 1.0607(4) 0.6681(4) 0.0567(15) Uani d . 1
H H23 1.1004 1.1360 0.7165 0.068 Uiso calc R 1
C C24 1.1656(6) 1.0042(4) 0.6376(4) 0.0544(15) Uani d . 1
H H24 1.2596 1.0416 0.6645 0.065 Uiso calc R 1
C C25 1.1251(5) 0.8878(4) 0.5647(3) 0.0421(11) Uani d . 1
C C26 1.2224(6) 0.8268(5) 0.5323(4) 0.0502(13) Uani d . 1
H H26 1.3173 0.8615 0.5584 0.060 Uiso calc R 1
C C27 1.1761(5) 0.7166(5) 0.4623(4) 0.0510(13) Uani d . 1
H H27 1.2388 0.6754 0.4388 0.061 Uiso calc R 1
C C28 1.0345(5) 0.6661(4) 0.4263(4) 0.0423(11) Uani d . 1
H H28 1.0050 0.5900 0.3793 0.051 Uiso calc R 1
C C29 0.9827(5) 0.8309(4) 0.5243(3) 0.0341(10) Uani d . 1
C C30 0.8807(5) 0.8921(3) 0.5566(3) 0.0329(9) Uani d . 1
N N1 0.3746(4) 0.9679(3) 0.1525(2) 0.0279(7) Uani d . 1
N N2 0.1515(4) 0.7866(3) 0.0266(3) 0.0301(7) Uani d . 1
N N3 0.7440(4) 0.8360(3) 0.5147(3) 0.0336(8) Uani d . 1
N N4 0.9384(4) 0.7202(3) 0.4551(3) 0.0327(8) Uani d . 1
O O1 0.4867(3) 0.7132(3) 0.3296(2) 0.0335(7) Uani d . 1
O O2 0.3873(3) 0.7601(3) 0.1962(2) 0.0373(7) Uani d . 1
O O3 0.7101(3) 0.6864(3) 0.2695(2) 0.0334(7) Uani d . 1
O O4 0.6157(3) 0.7426(3) 0.1420(2) 0.0343(7) Uani d . 1
O O5 0.4955(3) 0.4784(3) 0.2286(2) 0.0367(7) Uani d . 1
O O6 0.4716(3) 0.3388(3) 0.0794(2) 0.0437(8) Uani d . 1
O O7 0.7675(3) 0.4725(2) 0.2970(2) 0.0312(6) Uani d . 1
O O8 0.7455(3) 0.3471(3) 0.1432(2) 0.0332(7) Uani d . 1
O O9 0.4107(4) 0.5618(2) 0.5819(2) 0.0377(7) Uani d . 1
O O10 0.5211(3) 0.6404(2) 0.5004(2) 0.0327(6) Uani d . 1
O O11 0.6588(3) 1.1005(2) 0.0627(2) 0.0303(6) Uani d . 1
O O12 0.6003(3) 0.9218(2) 0.0601(2) 0.0301(6) Uani d . 1
O O1W 0.3270(6) 0.5642(3) 0.0164(3) 0.0809(16) Uani d D 1
H H1W 0.256(6) 0.517(5) -0.028(5) 0.121 Uiso d D 1
H H2W 0.361(8) 0.527(6) 0.049(5) 0.121 Uiso d D 1
O O2W 0.8222(4) 0.6129(3) 0.5631(2) 0.0471(8) Uani d D 1
H H4W 0.903(3) 0.647(5) 0.587(4) 0.071 Uiso d D 1
H H3W 0.810(5) 0.587(5) 0.605(3) 0.071 Uiso d D 1
O O3W 0.7480(4) 0.5376(4) 0.7024(3) 0.0559(10) Uani d D 1
H H6W 0.797(5) 0.500(5) 0.734(5) 0.084 Uiso d D 1
H H5W 0.667(3) 0.530(6) 0.709(5) 0.084 Uiso d D 1
O O4W 0.1326(5) 0.3750(4) 0.8570(3) 0.0608(10) Uani d D 1
H H7W 0.178(6) 0.375(6) 0.816(4) 0.091 Uiso d D 1
H H8W 0.160(7) 0.327(5) 0.886(5) 0.091 Uiso d D 1
O O5W 0.1009(5) 0.7206(4) 0.6868(4) 0.0720(12) Uani d D 1
H H9W 0.122(3) 0.684(5) 0.634(2) 0.108 Uiso d D 1
H H10W 0.081(5) 0.667(4) 0.710(4) 0.108 Uiso d D 1
O O6W 0.1495(5) 0.5978(4) 0.1865(5) 0.0855(15) Uani d D 1
H H11W 0.203(6) 0.667(3) 0.214(6) 0.128 Uiso d D 1
H H12W 0.066(3) 0.604(6) 0.158(6) 0.128 Uiso d D 1
Sm Sm1 0.67090(2) 0.616669(16) 0.398451(14) 0.02428(7) Uani d . 1
Sm Sm2 0.405893(19) 0.770463(16) 0.031268(13) 0.02208(7) Uani d . 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'
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
O2 C1 O1 . . 127.3(4) ?
O2 C1 C2 . . 115.7(3) ?
O1 C1 C2 . . 116.9(4) ?
O4 C2 O3 . . 125.5(4) ?
O4 C2 C1 . . 117.8(4) ?
O3 C2 C1 . . 116.6(3) ?
O5 C3 O6 . . 127.9(4) ?
O5 C3 C4 . . 116.4(4) ?
O6 C3 C4 . . 115.6(4) ?
O8 C4 O7 . . 125.5(4) ?
O8 C4 C3 . . 117.1(3) ?
O7 C4 C3 . . 117.4(4) ?
O10 C5 O9 . . 126.6(4) ?
O10 C5 C5 . 2_666 117.2(4) ?
O9 C5 C5 . 2_666 116.3(4) ?
O11 C6 O12 . . 126.8(4) ?
O11 C6 C6 . 2_675 117.0(4) ?
O12 C6 C6 . 2_675 116.1(4) ?
N1 C7 C8 . . 124.6(4) ?
N1 C7 H7 . . 117.7 ?
C8 C7 H7 . . 117.7 ?
C9 C8 C7 . . 118.6(4) ?
C9 C8 H8 . . 120.7 ?
C7 C8 H8 . . 120.7 ?
C8 C9 C10 . . 119.8(4) ?
C8 C9 H9 . . 120.1 ?
C10 C9 H9 . . 120.1 ?
C9 C10 C18 . . 117.8(4) ?
C9 C10 C11 . . 122.8(4) ?
C18 C10 C11 . . 119.3(4) ?
C12 C11 C10 . . 121.6(5) ?
C12 C11 H11 . . 119.2 ?
C10 C11 H11 . . 119.2 ?
C11 C12 C13 . . 121.0(4) ?
C11 C12 H12 . . 119.5 ?
C13 C12 H12 . . 119.5 ?
C14 C13 C17 . . 117.7(4) ?
C14 C13 C12 . . 122.6(4) ?
C17 C13 C12 . . 119.7(4) ?
C15 C14 C13 . . 119.5(4) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C14 C15 C16 . . 119.3(5) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
N2 C16 C15 . . 123.4(5) ?
N2 C16 H16 . . 118.3 ?
C15 C16 H16 . . 118.3 ?
N2 C17 C13 . . 122.2(4) ?
N2 C17 C18 . . 119.0(4) ?
C13 C17 C18 . . 118.8(4) ?
N1 C18 C10 . . 122.1(4) ?
N1 C18 C17 . . 118.4(4) ?
C10 C18 C17 . . 119.4(4) ?
N3 C19 C20 . . 123.0(5) ?
N3 C19 H19 . . 118.5 ?
C20 C19 H19 . . 118.5 ?
C21 C20 C19 . . 118.8(5) ?
C21 C20 H20 . . 120.6 ?
C19 C20 H20 . . 120.6 ?
C20 C21 C22 . . 120.0(4) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C22 C30 . . 118.2(5) ?
C21 C22 C23 . . 122.6(5) ?
C30 C22 C23 . . 119.3(5) ?
C24 C23 C22 . . 121.0(5) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C23 C24 C25 . . 121.4(5) ?
C23 C24 H24 . . 119.3 ?
C25 C24 H24 . . 119.3 ?
C26 C25 C29 . . 118.3(4) ?
C26 C25 C24 . . 122.4(5) ?
C29 C25 C24 . . 119.3(5) ?
C27 C26 C25 . . 119.1(5) ?
C27 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C26 C27 C28 . . 119.3(5) ?
C26 C27 H27 . . 120.3 ?
C28 C27 H27 . . 120.3 ?
N4 C28 C27 . . 123.7(5) ?
N4 C28 H28 . . 118.1 ?
C27 C28 H28 . . 118.1 ?
N4 C29 C25 . . 121.8(4) ?
N4 C29 C30 . . 118.9(4) ?
C25 C29 C30 . . 119.3(4) ?
N3 C30 C22 . . 122.3(4) ?
N3 C30 C29 . . 118.0(4) ?
C22 C30 C29 . . 119.8(4) ?
C7 N1 C18 . . 116.9(4) ?
C7 N1 Sm2 . . 124.1(3) ?
C18 N1 Sm2 . . 118.6(3) ?
C16 N2 C17 . . 117.9(4) ?
C16 N2 Sm2 . . 122.3(3) ?
C17 N2 Sm2 . . 119.6(3) ?
C19 N3 C30 . . 117.9(4) ?
C19 N3 Sm1 . . 120.8(3) ?
C30 N3 Sm1 . . 121.1(3) ?
C28 N4 C29 . . 117.7(4) ?
C28 N4 Sm1 . . 123.5(3) ?
C29 N4 Sm1 . . 118.6(3) ?
C1 O1 Sm1 . . 118.5(3) ?
C1 O2 Sm2 . . 118.8(3) ?
C2 O3 Sm1 . . 120.0(3) ?
C2 O4 Sm2 . . 121.2(3) ?
C3 O5 Sm1 . . 118.4(3) ?
C3 O6 Sm2 . 2_665 120.4(3) ?
C4 O7 Sm1 . . 121.1(3) ?
C4 O8 Sm2 . 2_665 121.1(3) ?
C5 O9 Sm1 . 2_666 119.1(3) ?
C5 O10 Sm1 . . 120.0(3) ?
C6 O11 Sm2 . 2_675 117.7(2) ?
C6 O12 Sm2 . . 119.6(2) ?
Sm2 O1W H1W . . 125(5) ?
Sm2 O1W H2W . . 132(5) ?
H1W O1W H2W . . 103(3) ?
Sm1 O2W H4W . . 119(4) ?
Sm1 O2W H3W . . 135(4) ?
H4W O2W H3W . . 105(3) ?
H6W O3W H5W . . 108(3) ?
H7W O4W H8W . . 108(3) ?
H9W O5W H10W . . 105(3) ?
H11W O6W H12W . . 108(3) ?
O10 Sm1 O7 . . 142.51(10) y
O10 Sm1 O9 . 2_666 67.00(9) y
O7 Sm1 O9 . 2_666 75.58(10) y
O10 Sm1 O3 . . 137.47(10) y
O7 Sm1 O3 . . 73.69(10) y
O9 Sm1 O3 2_666 . 140.83(10) y
O10 Sm1 O1 . . 72.64(9) y
O7 Sm1 O1 . . 125.13(9) y
O9 Sm1 O1 2_666 . 116.33(11) y
O3 Sm1 O1 . . 65.71(10) y
O10 Sm1 O2W . . 76.25(11) y
O7 Sm1 O2W . . 93.52(11) y
O9 Sm1 O2W 2_666 . 69.82(11) y
O3 Sm1 O2W . . 135.39(11) y
O1 Sm1 O2W . . 141.35(11) y
O10 Sm1 O5 . . 99.40(10) y
O7 Sm1 O5 . . 65.38(9) y
O9 Sm1 O5 2_666 . 71.69(11) y
O3 Sm1 O5 . . 73.74(10) y
O1 Sm1 O5 . . 68.84(10) y
O2W Sm1 O5 . . 139.67(11) y
O10 Sm1 N3 . . 75.63(11) y
O7 Sm1 N3 . . 138.21(11) y
O9 Sm1 N3 2_666 . 135.10(10) y
O3 Sm1 N3 . . 83.95(11) y
O1 Sm1 N3 . . 72.52(10) y
O2W Sm1 N3 . . 78.04(11) y
O5 Sm1 N3 . . 140.63(10) y
O10 Sm1 N4 . . 127.74(10) y
O7 Sm1 N4 . . 76.43(10) y
O9 Sm1 N4 2_666 . 125.11(11) y
O3 Sm1 N4 . . 69.55(10) y
O1 Sm1 N4 . . 118.45(10) y
O2W Sm1 N4 . . 65.91(11) y
O5 Sm1 N4 . . 132.78(10) y
N3 Sm1 N4 . . 62.66(12) y
O4 Sm2 O12 . . 72.39(9) y
O4 Sm2 O8 . 2_665 131.90(10) y
O12 Sm2 O8 . 2_665 119.23(10) y
O4 Sm2 O6 . 2_665 73.01(10) y
O12 Sm2 O6 . 2_665 78.50(10) y
O8 Sm2 O6 2_665 2_665 65.40(10) y
O4 Sm2 O11 . 2_675 138.26(9) y
O12 Sm2 O11 . 2_675 65.95(9) y
O8 Sm2 O11 2_665 2_675 70.84(10) y
O6 Sm2 O11 2_665 2_675 95.71(11) y
O4 Sm2 O1W . . 78.70(14) y
O12 Sm2 O1W . . 146.94(16) y
O8 Sm2 O1W 2_665 . 70.21(12) y
O6 Sm2 O1W 2_665 . 78.00(17) y
O11 Sm2 O1W 2_675 . 139.46(11) y
O4 Sm2 O2 . . 64.97(10) y
O12 Sm2 O2 . . 112.46(10) y
O8 Sm2 O2 2_665 . 128.30(10) y
O6 Sm2 O2 2_665 . 129.26(11) y
O11 Sm2 O2 2_675 . 134.65(10) y
O1W Sm2 O2 . . 67.28(13) y
O4 Sm2 N2 . . 138.34(10) y
O12 Sm2 N2 . . 128.75(10) y
O8 Sm2 N2 2_665 . 74.10(10) y
O6 Sm2 N2 2_665 . 139.15(10) y
O11 Sm2 N2 2_675 . 75.15(10) y
O1W Sm2 N2 . . 83.84(17) y
O2 Sm2 N2 . . 73.42(10) y
O4 Sm2 N1 . . 100.81(10) y
O12 Sm2 N1 . . 72.36(10) y
O8 Sm2 N1 2_665 . 127.28(10) y
O6 Sm2 N1 2_665 . 150.65(11) y
O11 Sm2 N1 2_675 . 69.42(10) y
O1W Sm2 N1 . . 129.85(16) y
O2 Sm2 N1 . . 67.55(10) y
N2 Sm2 N1 . . 63.31(10) ?
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
C1 O2 . 1.244(5) ?
C1 O1 . 1.249(5) ?
C1 C2 . 1.547(6) ?
C2 O4 . 1.245(5) ?
C2 O3 . 1.254(5) ?
C3 O5 . 1.243(5) ?
C3 O6 . 1.253(5) ?
C3 C4 . 1.545(6) ?
C4 O8 . 1.244(5) ?
C4 O7 . 1.260(5) ?
C5 O10 . 1.248(5) ?
C5 O9 . 1.254(5) ?
C5 C5 2_666 1.545(8) ?
C6 O11 . 1.244(5) ?
C6 O12 . 1.256(5) ?
C6 C6 2_675 1.551(7) ?
C7 N1 . 1.342(5) ?
C7 C8 . 1.376(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.353(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.406(7) ?
C9 H9 . 0.9300 ?
C10 C18 . 1.412(6) ?
C10 C11 . 1.427(7) ?
C11 C12 . 1.332(7) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.434(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.405(7) ?
C13 C17 . 1.412(6) ?
C14 C15 . 1.358(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.397(7) ?
C15 H15 . 0.9300 ?
C16 N2 . 1.324(5) ?
C16 H16 . 0.9300 ?
C17 N2 . 1.360(5) ?
C17 C18 . 1.442(6) ?
C18 N1 . 1.353(5) ?
C19 N3 . 1.334(6) ?
C19 C20 . 1.400(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.356(8) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.392(8) ?
C21 H21 . 0.9300 ?
C22 C30 . 1.398(6) ?
C22 C23 . 1.437(8) ?
C23 C24 . 1.343(9) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.427(7) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.401(8) ?
C25 C29 . 1.409(6) ?
C26 C27 . 1.357(8) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.385(7) ?
C27 H27 . 0.9300 ?
C28 N4 . 1.331(6) ?
C28 H28 . 0.9300 ?
C29 N4 . 1.357(5) ?
C29 C30 . 1.443(6) ?
C30 N3 . 1.357(6) ?
N1 Sm2 . 2.636(3) y
N2 Sm2 . 2.598(4) y
N3 Sm1 . 2.602(3) y
N4 Sm1 . 2.660(4) y
O1 Sm1 . 2.485(3) y
O2 Sm2 . 2.538(3) y
O3 Sm1 . 2.447(3) y
O4 Sm2 . 2.428(3) y
O5 Sm1 . 2.540(3) y
O6 Sm2 2_665 2.471(3) y
O7 Sm1 . 2.420(3) y
O8 Sm2 2_665 2.444(3) y
O9 Sm1 2_666 2.435(3) y
O10 Sm1 . 2.402(3) y
O11 Sm2 2_675 2.473(3) y
O12 Sm2 . 2.431(3) y
O1W Sm2 . 2.536(4) y
O1W H1W . 0.83(2) ?
O1W H2W . 0.81(2) ?
O2W Sm1 . 2.500(3) ?
O2W H4W . 0.801(19) ?
O2W H3W . 0.82(2) ?
O3W H6W . 0.86(2) ?
O3W H5W . 0.85(2) ?
O4W H7W . 0.86(2) ?
O4W H8W . 0.87(2) ?
O5W H9W . 0.87(2) ?
O5W H10W . 0.87(2) ?
O6W H11W . 0.87(2) ?
O6W H12W . 0.85(2) ?
Sm1 O9 2_666 2.435(3) ?
Sm2 O8 2_665 2.444(3) ?
Sm2 O6 2_665 2.471(3) ?
Sm2 O11 2_675 2.473(3) ?
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
C28 H28 O7 . 0.93 2.43 3.095(6) 128.1
C14 H14 O12 1_455 0.93 2.55 3.408(6) 154.0
C12 H12 O11 1_455 0.93 2.52 3.387(5) 154.8
C8 H8 O9 2_676 0.93 2.51 3.254(5) 136.8
O6W H11W O2 . 0.87(2) 2.23(6) 2.935(6) 138(8)
O5W H10W O7 2_666 0.87(2) 2.44(6) 2.915(5) 115(5)
O5W H10W O8 2_666 0.87(2) 2.45(4) 2.983(5) 120(3)
O4W H7W O3 2_666 0.86(2) 1.96(3) 2.762(5) 155(6)
O3W H6W O6W 2_666 0.86(2) 1.98(3) 2.800(6) 161(5)
O3W H5W O5 2_666 0.85(2) 2.12(3) 2.946(5) 162(6)
O2W H4W O5W 1_655 0.801(19) 2.04(3) 2.805(6) 161(5)
O2W H3W O3W . 0.82(2) 1.96(2) 2.774(5) 169(6)
O1W H2W O6 . 0.81(2) 2.82(4) 3.566(6) 155(8)
O1W H2W O5 . 0.81(2) 2.90(3) 3.666(5) 158(7)
O1W H1W O4W 1_554 0.83(2) 1.99(4) 2.793(6) 162(9)
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
O2 C1 C2 O4 . . 3.6(5)
O1 C1 C2 O4 . . -176.7(4)
O2 C1 C2 O3 . . -177.4(4)
O1 C1 C2 O3 . . 2.4(5)
O5 C3 C4 O8 . . -174.6(4)
O6 C3 C4 O8 . . 4.6(6)
O5 C3 C4 O7 . . 6.2(6)
O6 C3 C4 O7 . . -174.7(4)
N1 C7 C8 C9 . . 2.9(7)
C7 C8 C9 C10 . . 0.5(7)
C8 C9 C10 C18 . . -1.7(7)
C8 C9 C10 C11 . . 175.8(5)
C9 C10 C11 C12 . . -177.3(5)
C18 C10 C11 C12 . . 0.2(7)
C10 C11 C12 C13 . . -1.1(8)
C11 C12 C13 C14 . . -179.5(5)
C11 C12 C13 C17 . . -0.6(7)
C17 C13 C14 C15 . . -1.4(7)
C12 C13 C14 C15 . . 177.5(5)
C13 C14 C15 C16 . . 0.3(7)
C14 C15 C16 N2 . . 0.4(8)
C14 C13 C17 N2 . . 1.9(6)
C12 C13 C17 N2 . . -177.0(4)
C14 C13 C17 C18 . . -177.9(4)
C12 C13 C17 C18 . . 3.1(6)
C9 C10 C18 N1 . . -0.2(6)
C11 C10 C18 N1 . . -177.7(4)
C9 C10 C18 C17 . . 179.9(4)
C11 C10 C18 C17 . . 2.4(6)
N2 C17 C18 N1 . . -3.7(6)
C13 C17 C18 N1 . . 176.1(4)
N2 C17 C18 C10 . . 176.2(4)
C13 C17 C18 C10 . . -4.0(6)
N3 C19 C20 C21 . . 0.0(7)
C19 C20 C21 C22 . . 0.0(7)
C20 C21 C22 C30 . . 0.2(7)
C20 C21 C22 C23 . . 179.5(5)
C21 C22 C23 C24 . . -177.4(5)
C30 C22 C23 C24 . . 2.0(8)
C22 C23 C24 C25 . . -1.1(8)
C23 C24 C25 C26 . . -179.6(5)
C23 C24 C25 C29 . . -0.3(8)
C29 C25 C26 C27 . . 1.1(7)
C24 C25 C26 C27 . . -179.6(5)
C25 C26 C27 C28 . . -1.4(8)
C26 C27 C28 N4 . . 1.1(8)
C26 C25 C29 N4 . . -0.5(7)
C24 C25 C29 N4 . . -179.8(4)
C26 C25 C29 C30 . . -180.0(4)
C24 C25 C29 C30 . . 0.8(6)
C21 C22 C30 N3 . . -0.4(6)
C23 C22 C30 N3 . . -179.8(4)
C21 C22 C30 C29 . . 177.9(4)
C23 C22 C30 C29 . . -1.5(6)
N4 C29 C30 N3 . . -0.9(6)
C25 C29 C30 N3 . . 178.5(4)
N4 C29 C30 C22 . . -179.3(4)
C25 C29 C30 C22 . . 0.2(6)
C8 C7 N1 C18 . . -4.6(6)
C8 C7 N1 Sm2 . . 167.9(3)
C10 C18 N1 C7 . . 3.2(6)
C17 C18 N1 C7 . . -176.9(4)
C10 C18 N1 Sm2 . . -169.8(3)
C17 C18 N1 Sm2 . . 10.1(5)
C15 C16 N2 C17 . . 0.1(7)
C15 C16 N2 Sm2 . . -176.5(4)
C13 C17 N2 C16 . . -1.2(6)
C18 C17 N2 C16 . . 178.6(4)
C13 C17 N2 Sm2 . . 175.5(3)
C18 C17 N2 Sm2 . . -4.7(5)
C20 C19 N3 C30 . . -0.2(6)
C20 C19 N3 Sm1 . . 173.9(3)
C22 C30 N3 C19 . . 0.4(6)
C29 C30 N3 C19 . . -177.9(4)
C22 C30 N3 Sm1 . . -173.7(3)
C29 C30 N3 Sm1 . . 8.0(5)
C27 C28 N4 C29 . . -0.5(7)
C27 C28 N4 Sm1 . . -174.3(4)
C25 C29 N4 C28 . . 0.2(6)
C30 C29 N4 C28 . . 179.7(4)
C25 C29 N4 Sm1 . . 174.3(3)
C30 C29 N4 Sm1 . . -6.3(5)
O2 C1 O1 Sm1 . . 166.4(3)
C2 C1 O1 Sm1 . . -13.3(4)
O1 C1 O2 Sm2 . . -173.5(3)
C2 C1 O2 Sm2 . . 6.2(4)
O4 C2 O3 Sm1 . . -170.9(3)
C1 C2 O3 Sm1 . . 10.1(4)
O3 C2 O4 Sm2 . . 168.9(3)
C1 C2 O4 Sm2 . . -12.2(5)
O6 C3 O5 Sm1 . . -175.9(4)
C4 C3 O5 Sm1 . . 3.1(5)
O5 C3 O6 Sm2 . 2_665 171.8(3)
C4 C3 O6 Sm2 . 2_665 -7.2(5)
O8 C4 O7 Sm1 . . 167.8(3)
C3 C4 O7 Sm1 . . -13.0(5)
O7 C4 O8 Sm2 . 2_665 179.5(3)
C3 C4 O8 Sm2 . 2_665 0.3(5)
O10 C5 O9 Sm1 . 2_666 174.9(3)
C5 C5 O9 Sm1 2_666 2_666 -5.5(6)
O9 C5 O10 Sm1 . . 174.5(3)
C5 C5 O10 Sm1 2_666 . -5.1(6)
O12 C6 O11 Sm2 . 2_675 166.6(3)
C6 C6 O11 Sm2 2_675 2_675 -16.5(5)
O11 C6 O12 Sm2 . . 164.0(3)
C6 C6 O12 Sm2 2_675 . -13.0(5)
C5 O10 Sm1 O7 . . 9.6(4)
C5 O10 Sm1 O9 . 2_666 5.6(3)
C5 O10 Sm1 O3 . . 147.2(3)
C5 O10 Sm1 O1 . . 135.2(3)
C5 O10 Sm1 O2W . . -68.0(3)
C5 O10 Sm1 O5 . . 71.0(3)
C5 O10 Sm1 N3 . . -148.9(3)
C5 O10 Sm1 N4 . . -111.9(3)
C4 O7 Sm1 O10 . . 82.8(3)
C4 O7 Sm1 O9 . 2_666 86.5(3)
C4 O7 Sm1 O3 . . -68.9(3)
C4 O7 Sm1 O1 . . -25.7(3)
C4 O7 Sm1 O2W . . 154.7(3)
C4 O7 Sm1 O5 . . 10.4(3)
C4 O7 Sm1 N3 . . -129.4(3)
C4 O7 Sm1 N4 . . -141.2(3)
C2 O3 Sm1 O10 . . -24.4(4)
C2 O3 Sm1 O7 . . 130.3(3)
C2 O3 Sm1 O9 . 2_666 90.7(3)
C2 O3 Sm1 O1 . . -11.8(3)
C2 O3 Sm1 O2W . . -151.5(3)
C2 O3 Sm1 O5 . . 61.9(3)
C2 O3 Sm1 N3 . . -85.4(3)
C2 O3 Sm1 N4 . . -148.4(3)
C1 O1 Sm1 O10 . . -175.8(3)
C1 O1 Sm1 O7 . . -33.0(3)
C1 O1 Sm1 O9 . 2_666 -123.5(3)
C1 O1 Sm1 O3 . . 13.1(3)
C1 O1 Sm1 O2W . . 146.4(3)
C1 O1 Sm1 O5 . . -68.0(3)
C1 O1 Sm1 N3 . . 104.3(3)
C1 O1 Sm1 N4 . . 60.2(3)
C3 O5 Sm1 O10 . . -150.6(3)
C3 O5 Sm1 O7 . . -6.6(3)
C3 O5 Sm1 O9 . 2_666 -88.7(3)
C3 O5 Sm1 O3 . . 72.6(3)
C3 O5 Sm1 O1 . . 142.3(3)
C3 O5 Sm1 O2W . . -70.8(4)
C3 O5 Sm1 N3 . . 130.7(3)
C3 O5 Sm1 N4 . . 32.6(4)
C19 N3 Sm1 O10 . . -34.1(3)
C30 N3 Sm1 O10 . . 139.8(3)
C19 N3 Sm1 O7 . . 165.5(3)
C30 N3 Sm1 O7 . . -20.6(4)
C19 N3 Sm1 O9 . 2_666 -68.2(4)
C30 N3 Sm1 O9 . 2_666 105.8(3)
C19 N3 Sm1 O3 . . 108.3(3)
C30 N3 Sm1 O3 . . -77.8(3)
C19 N3 Sm1 O1 . . 41.9(3)
C30 N3 Sm1 O1 . . -144.2(3)
C19 N3 Sm1 O2W . . -112.7(3)
C30 N3 Sm1 O2W . . 61.2(3)
C19 N3 Sm1 O5 . . 53.3(4)
C30 N3 Sm1 O5 . . -132.8(3)
C19 N3 Sm1 N4 . . 178.4(4)
C30 N3 Sm1 N4 . . -7.7(3)
C28 N4 Sm1 O10 . . 139.6(3)
C29 N4 Sm1 O10 . . -34.1(3)
C28 N4 Sm1 O7 . . -8.1(3)
C29 N4 Sm1 O7 . . 178.2(3)
C28 N4 Sm1 O9 . 2_666 53.0(4)
C29 N4 Sm1 O9 . 2_666 -120.7(3)
C28 N4 Sm1 O3 . . -85.5(4)
C29 N4 Sm1 O3 . . 100.8(3)
C28 N4 Sm1 O1 . . -131.0(3)
C29 N4 Sm1 O1 . . 55.3(3)
C28 N4 Sm1 O2W . . 92.1(4)
C29 N4 Sm1 O2W . . -81.6(3)
C28 N4 Sm1 O5 . . -44.3(4)
C29 N4 Sm1 O5 . . 142.0(3)
C28 N4 Sm1 N3 . . -179.3(4)
C29 N4 Sm1 N3 . . 7.0(3)
C2 O4 Sm2 O12 . . 137.0(3)
C2 O4 Sm2 O8 . 2_665 -109.2(3)
C2 O4 Sm2 O6 . 2_665 -140.0(3)
C2 O4 Sm2 O11 . 2_675 140.7(3)
C2 O4 Sm2 O1W . . -59.2(3)
C2 O4 Sm2 O2 . . 10.8(3)
C2 O4 Sm2 N2 . . 7.9(4)
C2 O4 Sm2 N1 . . 69.6(3)
C6 O12 Sm2 O4 . . -167.6(3)
C6 O12 Sm2 O8 . 2_665 63.6(3)
C6 O12 Sm2 O6 . 2_665 116.7(3)
C6 O12 Sm2 O11 . 2_675 15.1(3)
C6 O12 Sm2 O1W . . 162.2(3)
C6 O12 Sm2 O2 . . -115.3(3)
C6 O12 Sm2 N2 . . -29.0(3)
C6 O12 Sm2 N1 . . -59.7(3)
C1 O2 Sm2 O4 . . -8.5(3)
C1 O2 Sm2 O12 . . -64.9(3)
C1 O2 Sm2 O8 . 2_665 116.2(3)
C1 O2 Sm2 O6 . 2_665 28.5(3)
C1 O2 Sm2 O11 . 2_675 -142.7(3)
C1 O2 Sm2 O1W . . 79.2(3)
C1 O2 Sm2 N2 . . 169.4(3)
C1 O2 Sm2 N1 . . -123.2(3)
C16 N2 Sm2 O4 . . -101.2(3)
C17 N2 Sm2 O4 . . 82.2(3)
C16 N2 Sm2 O12 . . 150.2(3)
C17 N2 Sm2 O12 . . -26.3(3)
C16 N2 Sm2 O8 . 2_665 35.2(3)
C17 N2 Sm2 O8 . 2_665 -141.3(3)
C16 N2 Sm2 O6 . 2_665 27.7(4)
C17 N2 Sm2 O6 . 2_665 -148.9(3)
C16 N2 Sm2 O11 . 2_675 109.1(3)
C17 N2 Sm2 O11 . 2_675 -67.4(3)
C16 N2 Sm2 O1W . . -35.9(3)
C17 N2 Sm2 O1W . . 147.5(3)
C16 N2 Sm2 O2 . . -104.0(3)
C17 N2 Sm2 O2 . . 79.4(3)
C16 N2 Sm2 N1 . . -176.8(4)
C17 N2 Sm2 N1 . . 6.7(3)
C7 N1 Sm2 O4 . . 39.9(3)
C18 N1 Sm2 O4 . . -147.7(3)
C7 N1 Sm2 O12 . . -27.5(3)
C18 N1 Sm2 O12 . . 144.9(3)
C7 N1 Sm2 O8 . 2_665 -141.2(3)
C18 N1 Sm2 O8 . 2_665 31.2(3)
C7 N1 Sm2 O6 . 2_665 -34.6(4)
C18 N1 Sm2 O6 . 2_665 137.9(3)
C7 N1 Sm2 O11 . 2_675 -97.8(3)
C18 N1 Sm2 O11 . 2_675 74.6(3)
C7 N1 Sm2 O1W . . 124.2(3)
C18 N1 Sm2 O1W . . -63.4(3)
C7 N1 Sm2 O2 . . 96.9(3)
C18 N1 Sm2 O2 . . -90.7(3)
C7 N1 Sm2 N2 . . 179.0(3)
C18 N1 Sm2 N2 . . -8.6(3)
