#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/02/7210257.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_7210257
loop_
_publ_author_name
'Luo, Yu-Hui'
'Yue, Feng-Xia'
'Yu, Xiao-Yang'
'Chen, Xin'
'Zhang, Hong'
_publ_section_title
;
 Coordination polymers of lanthanide complexes with benzene dicarboxylato
 ligands
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6340
_journal_paper_doi               10.1039/c3ce40357b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C33 H22 O11 Sm, H2 O'
_chemical_formula_sum            'C33 H24 O12 Sm'
_chemical_formula_weight         762.87
_chemical_melting_point          ?
_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                102.540(6)
_cell_angle_beta                 111.1880(10)
_cell_angle_gamma                100.429(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4130(11)
_cell_length_b                   11.4804(18)
_cell_length_c                   14.1232(19)
_cell_measurement_reflns_used    4337
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.1124
_cell_volume                     1472.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9983
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0329
_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)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                4802
_reflns_number_total             5280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40357b.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210257
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 0.61423(2) 0.563373(19) 0.658870(17) 0.01420(10) Uani 1 1 d .
C1 C 0.7988(5) 0.7872(4) 0.8197(4) 0.0205(10) Uani 1 1 d .
C2 C 0.9018(5) 0.8992(4) 0.9121(4) 0.0222(10) Uani 1 1 d .
C3 C 1.1081(5) 1.0792(4) 0.9901(4) 0.0236(10) Uani 1 1 d .
H3A H 1.1812 1.1325 0.9839 0.028 Uiso 1 1 calc R
C4 C 1.0109(5) 0.9794(4) 0.9013(4) 0.0232(10) Uani 1 1 d .
C5 C 1.0203(5) 0.9650(4) 0.7944(4) 0.0253(11) Uani 1 1 d .
C6 C 1.1362(6) 0.9153(5) 0.7777(5) 0.0296(12) Uani 1 1 d .
C7 C 1.2600(7) 0.9187(6) 0.8610(5) 0.0401(14) Uani 1 1 d .
H7A H 1.2702 0.9464 0.9310 0.048 Uiso 1 1 calc R
C8 C 1.3691(8) 0.8810(7) 0.8401(7) 0.059(2) Uani 1 1 d .
H8A H 1.4528 0.8845 0.8964 0.071 Uiso 1 1 calc R
C9 C 1.3541(8) 0.8389(7) 0.7380(6) 0.0575(19) Uani 1 1 d U
H9A H 1.4287 0.8157 0.7251 0.069 Uiso 1 1 calc R
C10 C 1.2294(8) 0.8302(7) 0.6531(7) 0.0586(19) Uani 1 1 d U
H10A H 1.2176 0.7968 0.5833 0.070 Uiso 1 1 calc R
C11 C 1.1216(8) 0.8721(6) 0.6735(5) 0.0477(16) Uani 1 1 d .
H11A H 1.0395 0.8712 0.6171 0.057 Uiso 1 1 calc R
C12 C 0.7006(5) 0.4918(4) 0.4300(4) 0.0183(10) Uani 1 1 d .
C13 C 0.8562(5) 0.5001(4) 0.4652(4) 0.0198(10) Uani 1 1 d .
C14 C 0.9288(5) 0.4806(4) 0.5623(4) 0.0210(10) Uani 1 1 d .
H14A H 0.8803 0.4680 0.6048 0.025 Uiso 1 1 calc R
C15 C 0.9301(5) 0.5206(5) 0.4029(4) 0.0214(10) Uani 1 1 d .
C16 C 0.8643(5) 0.5424(5) 0.2962(4) 0.0268(11) Uani 1 1 d .
C17 C 0.8008(5) 0.6484(5) 0.2893(5) 0.0320(13) Uani 1 1 d .
C18 C 0.8182(7) 0.7372(6) 0.3796(6) 0.0424(15) Uani 1 1 d .
H18A H 0.8693 0.7303 0.4465 0.051 Uiso 1 1 calc R
C19 C 0.7596(9) 0.8383(7) 0.3722(8) 0.070(2) Uani 1 1 d .
H19A H 0.7707 0.8993 0.4323 0.084 Uiso 1 1 calc R
C20 C 0.6820(8) 0.8409(7) 0.2660(6) 0.0580(19) Uani 1 1 d U
H20A H 0.6405 0.9053 0.2573 0.070 Uiso 1 1 calc R
C21 C 0.6664(8) 0.7550(7) 0.1790(6) 0.0551(18) Uani 1 1 d U
H21A H 0.6160 0.7612 0.1117 0.066 Uiso 1 1 calc R
C22 C 0.7245(6) 0.6578(6) 0.1882(6) 0.0449(16) Uani 1 1 d .
H22A H 0.7133 0.5980 0.1273 0.054 Uiso 1 1 calc R
C23 C 0.4832(5) 0.7416(4) 0.4953(4) 0.0179(9) Uani 1 1 d .
C24 C 0.4875(5) 0.8755(4) 0.4977(4) 0.0177(9) Uani 1 1 d .
C25 C 0.6047(5) 0.9711(4) 0.5755(4) 0.0212(10) Uani 1 1 d .
H25A H 0.6753 0.9517 0.6272 0.025 Uiso 1 1 calc R
C26 C 0.3796(5) 0.9047(4) 0.4211(4) 0.0189(9) Uani 1 1 d .
C27 C 0.2423(5) 0.8084(4) 0.3416(4) 0.0205(10) Uani 1 1 d .
C28 C 0.2091(5) 0.7818(4) 0.2257(4) 0.0242(11) Uani 1 1 d .
C29 C 0.0721(6) 0.7109(5) 0.1492(4) 0.0348(13) Uani 1 1 d .
H29A H 0.0002 0.6850 0.1707 0.042 Uiso 1 1 calc R
C30 C 0.0427(7) 0.6792(6) 0.0429(5) 0.0469(17) Uani 1 1 d .
H30A H -0.0484 0.6301 -0.0072 0.056 Uiso 1 1 calc R
C31 C 0.1469(8) 0.7193(6) 0.0093(5) 0.0533(18) Uani 1 1 d .
H31A H 0.1259 0.6981 -0.0631 0.064 Uiso 1 1 calc R
C32 C 0.2820(8) 0.7909(8) 0.0834(6) 0.0588(19) Uani 1 1 d .
H32A H 0.3529 0.8172 0.0610 0.071 Uiso 1 1 calc R
C33 C 0.3127(6) 0.8239(6) 0.1909(4) 0.0370(13) Uani 1 1 d .
H33A H 0.4033 0.8746 0.2404 0.044 Uiso 1 1 calc R
O1 O 0.8289(4) 0.7484(3) 0.7430(3) 0.0284(8) Uani 1 1 d .
O2 O 0.6857(4) 0.7311(3) 0.8250(3) 0.0298(8) Uani 1 1 d .
O3 O 0.9399(4) 1.0000(4) 0.7282(3) 0.0395(10) Uani 1 1 d .
O4 O 0.6532(3) 0.5279(3) 0.5000(3) 0.0224(7) Uani 1 1 d .
O5 O 0.6189(3) 0.4482(3) 0.3332(3) 0.0246(7) Uani 1 1 d .
O6 O 0.8719(5) 0.4788(4) 0.2190(3) 0.0441(10) Uani 1 1 d .
O7 O 0.5719(4) 0.3405(3) 0.5947(3) 0.0250(8) Uani 1 1 d .
O8 O 0.5402(3) 0.7233(3) 0.5839(3) 0.0216(7) Uani 1 1 d .
O9 O 0.1614(4) 0.7538(3) 0.3715(3) 0.0341(9) Uani 1 1 d .
O1W O 0.8402(4) 0.5205(3) 0.7664(3) 0.0312(8) Uani 1 1 d .
H1WB H 0.9262 0.5611 0.7802 0.037 Uiso 1 1 d R
H1WA H 0.8335 0.4435 0.7402 0.037 Uiso 1 1 d R
O2W O 0.5933(4) 0.4615(4) 0.7972(3) 0.0392(10) Uani 1 1 d .
H2WA H 0.5694 0.3841 0.7927 0.047 Uiso 1 1 d R
H2WB H 0.5736 0.5002 0.8471 0.047 Uiso 1 1 d R
O3W O 0.5010(7) 0.6402(6) 0.9148(5) 0.0778(17) Uani 1 1 d .
H3WA H 0.5623 0.7006 0.9150 0.093 Uiso 1 1 d R
H3WB H 0.4397 0.6055 0.8503 0.093 Uiso 1 1 d R
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'
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'
H H 0.0000 0.0000 '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
O4 Sm1 O8 75.39(11) . .
O4 Sm1 O7 74.94(11) . .
O8 Sm1 O7 136.64(11) . .
O4 Sm1 O5 125.45(11) . 2_666
O8 Sm1 O5 77.09(11) . 2_666
O7 Sm1 O5 95.50(12) . 2_666
O4 Sm1 O2 139.17(11) . .
O8 Sm1 O2 80.86(12) . .
O7 Sm1 O2 140.48(12) . .
O5 Sm1 O2 79.34(12) 2_666 .
O4 Sm1 O1 88.42(11) . .
O8 Sm1 O1 73.86(11) . .
O7 Sm1 O1 135.47(12) . .
O5 Sm1 O1 126.83(12) 2_666 .
O2 Sm1 O1 52.90(11) . .
O4 Sm1 O1W 94.46(12) . .
O8 Sm1 O1W 139.12(12) . .
O7 Sm1 O1W 74.10(12) . .
O5 Sm1 O1W 135.15(12) 2_666 .
O2 Sm1 O1W 82.27(13) . .
O1 Sm1 O1W 66.26(12) . .
O4 Sm1 O2W 142.28(12) . .
O8 Sm1 O2W 140.33(12) . .
O7 Sm1 O2W 68.82(13) . .
O5 Sm1 O2W 69.38(12) 2_666 .
O2 Sm1 O2W 72.80(13) . .
O1 Sm1 O2W 110.18(12) . .
O1W Sm1 O2W 66.18(12) . .
O4 Sm1 O4 75.94(11) . 2_666
O8 Sm1 O4 69.02(10) . 2_666
O7 Sm1 O4 73.59(11) . 2_666
O5 Sm1 O4 50.33(11) 2_666 2_666
O2 Sm1 O4 125.05(11) . 2_666
O1 Sm1 O4 142.23(11) . 2_666
O1W Sm1 O4 147.67(11) . 2_666
O2W Sm1 O4 102.78(12) . 2_666
O4 Sm1 C1 113.91(13) . .
O8 Sm1 C1 76.42(12) . .
O7 Sm1 C1 145.38(13) . .
O5 Sm1 C1 103.88(13) 2_666 .
O2 Sm1 C1 26.74(13) . .
O1 Sm1 C1 26.18(13) . .
O1W Sm1 C1 71.90(13) . .
O2W Sm1 C1 91.37(14) . .
O4 Sm1 C1 140.30(12) 2_666 .
O4 Sm1 C12 101.04(12) . 2_666
O8 Sm1 C12 69.88(11) . 2_666
O7 Sm1 C12 85.68(12) . 2_666
O5 Sm1 C12 24.63(12) 2_666 2_666
O2 Sm1 C12 101.28(13) . 2_666
O1 Sm1 C12 138.55(12) . 2_666
O1W Sm1 C12 150.37(12) . 2_666
O2W Sm1 C12 86.56(12) . 2_666
O4 Sm1 C12 25.78(11) 2_666 2_666
C1 Sm1 C12 122.46(14) . 2_666
O4 Sm1 Sm1 40.74(8) . 2_666
O8 Sm1 Sm1 66.99(8) . 2_666
O7 Sm1 Sm1 69.85(8) . 2_666
O5 Sm1 Sm1 85.13(8) 2_666 2_666
O2 Sm1 Sm1 146.72(9) . 2_666
O1 Sm1 Sm1 121.03(8) . 2_666
O1W Sm1 Sm1 127.93(9) . 2_666
O2W Sm1 Sm1 128.24(10) . 2_666
O4 Sm1 Sm1 35.20(7) 2_666 2_666
C1 Sm1 Sm1 139.33(10) . 2_666
C12 Sm1 Sm1 60.53(9) 2_666 2_666
O1 C1 O2 121.8(4) . .
O1 C1 C2 119.9(4) . .
O2 C1 C2 118.2(4) . .
O1 C1 Sm1 61.7(2) . .
O2 C1 Sm1 60.2(2) . .
C2 C1 Sm1 174.6(3) . .
C3 C2 C4 119.9(4) 2_777 .
C3 C2 C1 119.8(4) 2_777 .
C4 C2 C1 120.3(5) . .
C2 C3 C4 121.6(5) 2_777 .
C2 C3 H3A 119.2 2_777 .
C4 C3 H3A 119.2 . .
C3 C4 C2 118.5(5) . .
C3 C4 C5 119.5(4) . .
C2 C4 C5 121.9(4) . .
O3 C5 C6 121.8(5) . .
O3 C5 C4 119.6(5) . .
C6 C5 C4 118.5(4) . .
C7 C6 C11 119.3(6) . .
C7 C6 C5 122.9(5) . .
C11 C6 C5 117.6(5) . .
C6 C7 C8 120.0(6) . .
C6 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
C9 C8 C7 120.3(7) . .
C9 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
C8 C9 C10 120.9(8) . .
C8 C9 H9A 119.6 . .
C10 C9 H9A 119.6 . .
C9 C10 C11 119.1(8) . .
C9 C10 H10A 120.5 . .
C11 C10 H10A 120.5 . .
C6 C11 C10 120.2(7) . .
C6 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
O5 C12 O4 121.3(4) . .
O5 C12 C13 119.3(4) . .
O4 C12 C13 119.4(4) . .
O5 C12 Sm1 55.1(2) . 2_666
O4 C12 Sm1 66.5(2) . 2_666
C13 C12 Sm1 171.3(3) . 2_666
C15 C13 C14 118.7(4) . .
C15 C13 C12 122.7(4) . .
C14 C13 C12 118.5(4) . .
C15 C14 C13 121.9(4) 2_766 .
C15 C14 H14A 119.0 2_766 .
C13 C14 H14A 119.0 . .
C14 C15 C13 119.4(4) 2_766 .
C14 C15 C16 116.6(4) 2_766 .
C13 C15 C16 124.0(4) . .
O6 C16 C17 120.8(5) . .
O6 C16 C15 119.6(5) . .
C17 C16 C15 119.4(5) . .
C18 C17 C22 120.1(6) . .
C18 C17 C16 121.4(5) . .
C22 C17 C16 118.4(6) . .
C17 C18 C19 121.0(7) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
C18 C19 C20 115.6(8) . .
C18 C19 H19A 122.2 . .
C20 C19 H19A 122.2 . .
C21 C20 C19 123.0(8) . .
C21 C20 H20A 118.5 . .
C19 C20 H20A 118.5 . .
C20 C21 C22 120.3(7) . .
C20 C21 H21A 119.8 . .
C22 C21 H21A 119.8 . .
C21 C22 C17 119.9(7) . .
C21 C22 H22A 120.0 . .
C17 C22 H22A 120.0 . .
O8 C23 O7 125.6(4) . 2_666
O8 C23 C24 116.7(4) . .
O7 C23 C24 117.7(4) 2_666 .
C25 C24 C26 119.0(4) . .
C25 C24 C23 119.0(4) . .
C26 C24 C23 122.0(4) . .
C24 C25 C26 122.3(4) . 2_676
C24 C25 H25A 118.9 . .
C26 C25 H25A 118.9 2_676 .
C25 C26 C24 118.7(4) 2_676 .
C25 C26 C27 118.9(4) 2_676 .
C24 C26 C27 122.1(4) . .
O9 C27 C28 121.2(4) . .
O9 C27 C26 120.4(4) . .
C28 C27 C26 118.4(4) . .
C33 C28 C29 118.4(5) . .
C33 C28 C27 121.7(5) . .
C29 C28 C27 119.9(5) . .
C30 C29 C28 120.6(6) . .
C30 C29 H29A 119.7 . .
C28 C29 H29A 119.7 . .
C29 C30 C31 120.5(6) . .
C29 C30 H30A 119.8 . .
C31 C30 H30A 119.8 . .
C32 C31 C30 119.8(6) . .
C32 C31 H31A 120.1 . .
C30 C31 H31A 120.1 . .
C31 C32 C33 120.2(7) . .
C31 C32 H32A 119.9 . .
C33 C32 H32A 119.9 . .
C32 C33 C28 120.5(6) . .
C32 C33 H33A 119.8 . .
C28 C33 H33A 119.8 . .
C1 O1 Sm1 92.2(3) . .
C1 O2 Sm1 93.0(3) . .
C12 O4 Sm1 162.2(3) . .
C12 O4 Sm1 87.7(3) . 2_666
Sm1 O4 Sm1 104.06(11) . 2_666
C12 O5 Sm1 100.3(3) . 2_666
C23 O7 Sm1 135.9(3) 2_666 .
C23 O8 Sm1 141.0(3) . .
Sm1 O1W H1WB 126.0 . .
Sm1 O1W H1WA 108.5 . .
H1WB O1W H1WA 105.6 . .
Sm1 O2W H2WA 130.5 . .
Sm1 O2W H2WB 119.3 . .
H2WA O2W H2WB 105.6 . .
H3WA O3W H3WB 106.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.385(3) .
Sm1 O8 2.420(3) .
Sm1 O7 2.420(3) .
Sm1 O5 2.451(3) 2_666
Sm1 O2 2.455(4) .
Sm1 O1 2.488(3) .
Sm1 O1W 2.500(3) .
Sm1 O2W 2.537(4) .
Sm1 O4 2.700(3) 2_666
Sm1 C1 2.824(5) .
Sm1 C12 2.942(5) 2_666
C1 O1 1.247(6) .
C1 O2 1.272(6) .
C1 C2 1.506(6) .
C2 C3 1.394(7) 2_777
C2 C4 1.403(7) .
C3 C2 1.394(7) 2_777
C3 C4 1.396(7) .
C3 H3A 0.9300 .
C4 C5 1.522(7) .
C5 O3 1.206(6) .
C5 C6 1.496(8) .
C6 C7 1.383(8) .
C6 C11 1.389(8) .
C7 C8 1.389(9) .
C7 H7A 0.9300 .
C8 C9 1.359(11) .
C8 H8A 0.9300 .
C9 C10 1.382(10) .
C9 H9A 0.9300 .
C10 C11 1.395(10) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 O5 1.246(6) .
C12 O4 1.281(6) .
C12 C13 1.491(6) .
C12 Sm1 2.942(5) 2_666
C13 C15 1.392(6) .
C13 C14 1.396(7) .
C14 C15 1.374(7) 2_766
C14 H14A 0.9300 .
C15 C14 1.374(7) 2_766
C15 C16 1.511(6) .
C16 O6 1.211(7) .
C16 C17 1.491(8) .
C17 C18 1.378(9) .
C17 C22 1.399(8) .
C18 C19 1.412(10) .
C18 H18A 0.9300 .
C19 C20 1.434(12) .
C19 H19A 0.9300 .
C20 C21 1.334(10) .
C20 H20A 0.9300 .
C21 C22 1.371(9) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 O8 1.259(6) .
C23 O7 1.261(6) 2_666
C23 C24 1.522(6) .
C24 C25 1.387(7) .
C24 C26 1.400(7) .
C25 C26 1.394(6) 2_676
C25 H25A 0.9300 .
C26 C25 1.394(6) 2_676
C26 C27 1.502(7) .
C27 O9 1.209(6) .
C27 C28 1.493(7) .
C28 C33 1.391(8) .
C28 C29 1.396(7) .
C29 C30 1.367(8) .
C29 H29A 0.9300 .
C30 C31 1.378(10) .
C30 H30A 0.9300 .
C31 C32 1.376(10) .
C31 H31A 0.9300 .
C32 C33 1.381(9) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
O4 Sm1 2.700(3) 2_666
O5 Sm1 2.451(3) 2_666
O7 C23 1.261(6) 2_666
O1W H1WB 0.8600 .
O1W H1WA 0.8600 .
O2W H2WA 0.8600 .
O2W H2WB 0.8601 .
O3W H3WA 0.8530 .
O3W H3WB 0.8520 .
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
O4 Sm1 C1 O1 -14.0(3) . .
O8 Sm1 C1 O1 -81.0(3) . .
O7 Sm1 C1 O1 84.1(4) . .
O5 Sm1 C1 O1 -153.7(3) 2_666 .
O2 Sm1 C1 O1 -177.7(5) . .
O1W Sm1 C1 O1 72.8(3) . .
O2W Sm1 C1 O1 137.2(3) . .
O4 Sm1 C1 O1 -110.8(3) 2_666 .
C12 Sm1 C1 O1 -136.0(3) 2_666 .
Sm1 Sm1 C1 O1 -54.9(3) 2_666 .
O4 Sm1 C1 O2 163.7(3) . .
O8 Sm1 C1 O2 96.7(3) . .
O7 Sm1 C1 O2 -98.2(3) . .
O5 Sm1 C1 O2 23.9(3) 2_666 .
O1 Sm1 C1 O2 177.7(5) . .
O1W Sm1 C1 O2 -109.5(3) . .
O2W Sm1 C1 O2 -45.2(3) . .
O4 Sm1 C1 O2 66.9(3) 2_666 .
C12 Sm1 C1 O2 41.6(3) 2_666 .
Sm1 Sm1 C1 O2 122.7(3) 2_666 .
O1 C1 C2 C3 -160.8(5) . 2_777
O2 C1 C2 C3 15.9(7) . 2_777
O1 C1 C2 C4 16.9(7) . .
O2 C1 C2 C4 -166.4(5) . .
C2 C3 C4 C2 -0.5(8) 2_777 .
C2 C3 C4 C5 175.9(5) 2_777 .
C3 C2 C4 C3 0.5(8) 2_777 .
C1 C2 C4 C3 -177.3(4) . .
C3 C2 C4 C5 -175.8(5) 2_777 .
C1 C2 C4 C5 6.5(7) . .
C3 C4 C5 O3 -99.3(6) . .
C2 C4 C5 O3 76.9(7) . .
C3 C4 C5 C6 76.7(6) . .
C2 C4 C5 C6 -107.1(6) . .
O3 C5 C6 C7 154.7(5) . .
C4 C5 C6 C7 -21.2(7) . .
O3 C5 C6 C11 -20.6(8) . .
C4 C5 C6 C11 163.5(5) . .
C11 C6 C7 C8 0.9(9) . .
C5 C6 C7 C8 -174.4(6) . .
C6 C7 C8 C9 -0.9(11) . .
C7 C8 C9 C10 -1.5(12) . .
C8 C9 C10 C11 3.7(11) . .
C7 C6 C11 C10 1.4(9) . .
C5 C6 C11 C10 176.9(6) . .
C9 C10 C11 C6 -3.7(10) . .
O5 C12 C13 C15 32.1(7) . .
O4 C12 C13 C15 -148.9(5) . .
O5 C12 C13 C14 -144.8(5) . .
O4 C12 C13 C14 34.3(6) . .
C15 C13 C14 C15 -0.9(8) . 2_766
C12 C13 C14 C15 176.1(4) . 2_766
C14 C13 C15 C14 0.9(8) . 2_766
C12 C13 C15 C14 -176.0(4) . 2_766
C14 C13 C15 C16 179.8(5) . .
C12 C13 C15 C16 2.9(8) . .
C14 C15 C16 O6 52.2(7) 2_766 .
C13 C15 C16 O6 -126.7(6) . .
C14 C15 C16 C17 -123.1(5) 2_766 .
C13 C15 C16 C17 58.0(7) . .
O6 C16 C17 C18 -166.1(5) . .
C15 C16 C17 C18 9.2(7) . .
O6 C16 C17 C22 12.7(7) . .
C15 C16 C17 C22 -172.1(5) . .
C22 C17 C18 C19 0.2(9) . .
C16 C17 C18 C19 178.9(5) . .
C17 C18 C19 C20 0.3(10) . .
C18 C19 C20 C21 -0.8(11) . .
C19 C20 C21 C22 0.7(11) . .
C20 C21 C22 C17 -0.1(10) . .
C18 C17 C22 C21 -0.3(8) . .
C16 C17 C22 C21 -179.1(5) . .
O8 C23 C24 C25 33.3(6) . .
O7 C23 C24 C25 -144.3(5) 2_666 .
O8 C23 C24 C26 -149.5(4) . .
O7 C23 C24 C26 33.0(7) 2_666 .
C26 C24 C25 C26 -1.3(8) . 2_676
C23 C24 C25 C26 176.0(4) . 2_676
C25 C24 C26 C25 1.2(8) . 2_676
C23 C24 C26 C25 -176.0(4) . 2_676
C25 C24 C26 C27 -173.4(4) . .
C23 C24 C26 C27 9.4(7) . .
C25 C26 C27 O9 -113.0(5) 2_676 .
C24 C26 C27 O9 61.6(7) . .
C25 C26 C27 C28 67.3(6) 2_676 .
C24 C26 C27 C28 -118.1(5) . .
O9 C27 C28 C33 -166.5(5) . .
C26 C27 C28 C33 13.2(7) . .
O9 C27 C28 C29 12.1(8) . .
C26 C27 C28 C29 -168.2(5) . .
C33 C28 C29 C30 2.8(8) . .
C27 C28 C29 C30 -175.9(5) . .
C28 C29 C30 C31 -1.6(10) . .
C29 C30 C31 C32 0.6(11) . .
C30 C31 C32 C33 -0.9(11) . .
C31 C32 C33 C28 2.1(11) . .
C29 C28 C33 C32 -3.0(9) . .
C27 C28 C33 C32 175.6(6) . .
O2 C1 O1 Sm1 -2.4(5) . .
C2 C1 O1 Sm1 174.1(4) . .
O4 Sm1 O1 C1 167.2(3) . .
O8 Sm1 O1 C1 92.0(3) . .
O7 Sm1 O1 C1 -126.3(3) . .
O5 Sm1 O1 C1 32.4(3) 2_666 .
O2 Sm1 O1 C1 1.3(3) . .
O1W Sm1 O1 C1 -97.2(3) . .
O2W Sm1 O1 C1 -46.4(3) . .
O4 Sm1 O1 C1 102.8(3) 2_666 .
C12 Sm1 O1 C1 62.3(3) 2_666 .
Sm1 Sm1 O1 C1 141.5(3) 2_666 .
O1 C1 O2 Sm1 2.4(5) . .
C2 C1 O2 Sm1 -174.1(4) . .
O4 Sm1 O2 C1 -23.2(4) . .
O8 Sm1 O2 C1 -77.9(3) . .
O7 Sm1 O2 C1 117.9(3) . .
O5 Sm1 O2 C1 -156.4(3) 2_666 .
O1 Sm1 O2 C1 -1.3(3) . .
O1W Sm1 O2 C1 64.7(3) . .
O2W Sm1 O2 C1 132.1(3) . .
O4 Sm1 O2 C1 -134.1(3) 2_666 .
C12 Sm1 O2 C1 -145.1(3) 2_666 .
Sm1 Sm1 O2 C1 -92.8(3) 2_666 .
O5 C12 O4 Sm1 138.1(8) . .
C13 C12 O4 Sm1 -40.9(12) . .
Sm1 C12 O4 Sm1 132.0(10) 2_666 .
O5 C12 O4 Sm1 6.1(4) . 2_666
C13 C12 O4 Sm1 -172.9(4) . 2_666
O8 Sm1 O4 C12 158.3(10) . .
O7 Sm1 O4 C12 -53.6(10) . .
O5 Sm1 O4 C12 -139.6(10) 2_666 .
O2 Sm1 O4 C12 101.9(10) . .
O1 Sm1 O4 C12 84.6(10) . .
O1W Sm1 O4 C12 18.6(10) . .
O2W Sm1 O4 C12 -37.3(11) . .
O4 Sm1 O4 C12 -130.1(10) 2_666 .
C1 Sm1 O4 C12 90.7(10) . .
C12 Sm1 O4 C12 -136.0(9) 2_666 .
Sm1 Sm1 O4 C12 -130.1(10) 2_666 .
O8 Sm1 O4 Sm1 -71.57(12) . 2_666
O7 Sm1 O4 Sm1 76.46(12) . 2_666
O5 Sm1 O4 Sm1 -9.54(18) 2_666 2_666
O2 Sm1 O4 Sm1 -128.00(16) . 2_666
O1 Sm1 O4 Sm1 -145.30(13) . 2_666
O1W Sm1 O4 Sm1 148.67(12) . 2_666
O2W Sm1 O4 Sm1 92.8(2) . 2_666
O4 Sm1 O4 Sm1 0.0 2_666 2_666
C1 Sm1 O4 Sm1 -139.17(12) . 2_666
C12 Sm1 O4 Sm1 -5.96(14) 2_666 2_666
O4 C12 O5 Sm1 -6.8(5) . 2_666
C13 C12 O5 Sm1 172.2(3) . 2_666
O4 Sm1 O7 C23 -36.8(4) . 2_666
O8 Sm1 O7 C23 11.5(5) . 2_666
O5 Sm1 O7 C23 88.5(4) 2_666 2_666
O2 Sm1 O7 C23 168.4(4) . 2_666
O1 Sm1 O7 C23 -108.5(4) . 2_666
O1W Sm1 O7 C23 -136.0(5) . 2_666
O2W Sm1 O7 C23 153.9(5) . 2_666
O4 Sm1 O7 C23 42.7(4) 2_666 2_666
C1 Sm1 O7 C23 -147.2(4) . 2_666
C12 Sm1 O7 C23 65.9(4) 2_666 2_666
Sm1 Sm1 O7 C23 5.7(4) 2_666 2_666
O7 C23 O8 Sm1 8.5(8) 2_666 .
C24 C23 O8 Sm1 -168.8(3) . .
O4 Sm1 O8 C23 33.3(5) . .
O7 Sm1 O8 C23 -14.9(5) . .
O5 Sm1 O8 C23 -99.1(5) 2_666 .
O2 Sm1 O8 C23 179.8(5) . .
O1 Sm1 O8 C23 125.9(5) . .
O1W Sm1 O8 C23 113.0(5) . .
O2W Sm1 O8 C23 -131.8(5) . .
O4 Sm1 O8 C23 -47.0(5) 2_666 .
C1 Sm1 O8 C23 152.9(5) . .
C12 Sm1 O8 C23 -74.5(5) 2_666 .
Sm1 Sm1 O8 C23 -9.0(4) 2_666 .
