#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:45:27 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211609.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_7211609
loop_
_publ_author_name
'Wang, Zhao-Xi'
'Wu, Qiong-Fang'
'Liu, Hong-Jiang'
'Shao, Min'
'Xiao, Hong-Ping'
'Li, Ming-Xing'
_publ_section_title
;
 2D and 3D lanthanide coordination polymers constructed from
 benzimidazole-5,6-dicarboxylic acid and sulfate bridged secondary
 building units
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1139
_journal_paper_doi               10.1039/b910701k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C18 H14 N4 O15 S Sm2'
_chemical_formula_sum            'C18 H14 N4 O15 S Sm2'
_chemical_formula_weight         859.12
_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
_cell_angle_alpha                91.4250(10)
_cell_angle_beta                 107.6770(10)
_cell_angle_gamma                118.2570(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4730(11)
_cell_length_b                   9.8689(11)
_cell_length_c                   14.2483(16)
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      1.86
_cell_volume                     1095.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  'SHELXTL(Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and 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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5906
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    5.500
_exptl_absorpt_correction_T_max  0.438
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    2.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0272
_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)+(0.0381P)²+2.1043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                3780
_reflns_number_total             3992
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b910701k.txt
_cod_data_source_block           Sm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_database_code               7211609
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
C1 C 0.2873(6) 0.6250(5) -0.2434(3) 0.0128(9) Uani 1 1 d .
C2 C 0.1641(6) 0.4567(5) -0.2889(3) 0.0136(9) Uani 1 1 d .
C3 C 0.0422(6) 0.4192(5) -0.3835(4) 0.0165(10) Uani 1 1 d .
H3 H 0.0263 0.4959 -0.4136 0.020 Uiso 1 1 calc R
C4 C -0.0556(6) 0.2625(6) -0.4318(3) 0.0169(10) Uani 1 1 d .
C5 C -0.2241(7) 0.0329(6) -0.5355(4) 0.0267(12) Uani 1 1 d .
H5 H -0.3045 -0.0427 -0.5933 0.032 Uiso 1 1 calc R
C6 C -0.0322(6) 0.1461(6) -0.3874(4) 0.0196(10) Uani 1 1 d .
C7 C 0.0896(6) 0.1830(6) -0.2932(4) 0.0198(10) Uani 1 1 d .
H7 H 0.1064 0.1057 -0.2645 0.024 Uiso 1 1 calc R
C8 C 0.1864(6) 0.3380(5) -0.2424(3) 0.0133(9) Uani 1 1 d .
C9 C 0.3222(6) 0.3753(5) -0.1410(3) 0.0132(9) Uani 1 1 d .
C10 C 0.0877(6) 0.4639(5) 0.1403(3) 0.0143(9) Uani 1 1 d .
C11 C 0.1838(6) 0.5007(5) 0.2512(4) 0.0145(9) Uani 1 1 d .
C12 C 0.1475(6) 0.3764(5) 0.3011(4) 0.0168(10) Uani 1 1 d .
H12 H 0.0704 0.2731 0.2668 0.020 Uiso 1 1 calc R
C13 C 0.2312(6) 0.4133(6) 0.4041(4) 0.0168(10) Uani 1 1 d .
C14 C 0.3441(6) 0.4192(6) 0.5645(4) 0.0170(10) Uani 1 1 d .
H14 H 0.3699 0.3842 0.6239 0.020 Uiso 1 1 calc R
C15 C 0.3406(6) 0.5684(6) 0.4578(4) 0.0171(10) Uani 1 1 d .
C16 C 0.3751(6) 0.6942(6) 0.4083(4) 0.0184(10) Uani 1 1 d .
H16 H 0.4455 0.7977 0.4434 0.022 Uiso 1 1 calc R
C17 C 0.2997(6) 0.6580(5) 0.3043(3) 0.0138(9) Uani 1 1 d .
C18 C 0.3464(6) 0.7910(5) 0.2500(3) 0.0151(9) Uani 1 1 d .
N1 N -0.1792(6) 0.1856(5) -0.5262(3) 0.0253(10) Uani 1 1 d .
H1 H -0.2201 0.2274 -0.5709 0.030 Uiso 1 1 calc R
N2 N -0.1426(6) 0.0021(5) -0.4546(4) 0.0292(11) Uani 1 1 d .
N3 N 0.4092(6) 0.5672(5) 0.5589(3) 0.0208(9) Uani 1 1 d .
N4 N 0.2359(5) 0.3230(5) 0.4751(3) 0.0200(9) Uani 1 1 d .
H4 H 0.1793 0.2221 0.4643 0.024 Uiso 1 1 calc R
O1 O 0.3155(5) 0.7262(4) -0.2968(2) 0.0203(7) Uani 1 1 d .
O2 O 0.3767(4) 0.6667(4) -0.1491(2) 0.0181(7) Uani 1 1 d .
O3 O 0.2927(4) 0.3997(4) -0.0633(2) 0.0180(7) Uani 1 1 d .
O4 O 0.4518(4) 0.3696(4) -0.1402(3) 0.0216(8) Uani 1 1 d .
O5 O 0.1488(4) 0.4359(4) 0.0800(3) 0.0196(7) Uani 1 1 d .
O6 O -0.0527(4) 0.4599(4) 0.1145(3) 0.0230(8) Uani 1 1 d .
O7 O 0.3149(4) 0.7660(4) 0.1553(2) 0.0184(7) Uani 1 1 d .
O8 O 0.4155(5) 0.9284(4) 0.2970(3) 0.0261(8) Uani 1 1 d .
O9 O 0.2779(4) 0.8676(4) -0.0131(3) 0.0187(7) Uani 1 1 d .
O10 O 0.3574(4) 0.9588(4) -0.1560(3) 0.0208(7) Uani 1 1 d .
O11 O 0.1154(4) 0.9565(4) -0.1327(3) 0.0214(8) Uani 1 1 d .
O12 O 0.4025(4) 1.1355(4) -0.0163(3) 0.0192(7) Uani 1 1 d .
O13 O 0.3392(5) 1.1685(5) 0.2914(3) 0.0306(9) Uani 1 1 d .
H13B H 0.4278 1.2496 0.3316 0.037 Uiso 1 1 d R
H13A H 0.2977 1.0938 0.3213 0.037 Uiso 1 1 d R
O14 O 0.2556(6) 1.2119(5) 0.0938(3) 0.0397(11) Uani 1 1 d .
H14B H 0.2845 1.2581 0.0475 0.048 Uiso 1 1 d R
H14A H 0.2786 1.2745 0.1453 0.048 Uiso 1 1 d R
O15 O 0.0897(5) 0.8986(5) 0.1156(3) 0.0352(10) Uani 1 1 d .
H15A H 0.0451 0.7995 0.1076 0.042 Uiso 1 1 d R
H15B H 0.0867 0.9482 0.1639 0.042 Uiso 1 1 d R
S1 S 0.28330(14) 0.97730(12) -0.08372(8) 0.0124(2) Uani 1 1 d .
Sm1 Sm 0.32338(3) 0.63780(2) 0.009784(16) 0.01070(8) Uani 1 1 d .
Sm2 Sm 0.40250(3) 1.06522(3) 0.157469(17) 0.01303(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'
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'
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
O1 C1 O2 119.0(4) . .
O1 C1 C2 120.8(4) . .
O2 C1 C2 119.9(4) . .
O1 C1 Sm2 61.6(2) . 2_675
O2 C1 Sm2 58.5(2) . 2_675
C2 C1 Sm2 164.7(3) . 2_675
C3 C2 C8 121.1(4) . .
C3 C2 C1 117.9(4) . .
C8 C2 C1 120.4(4) . .
C2 C3 C4 117.4(4) . .
C2 C3 H3 121.3 . .
C4 C3 H3 121.3 . .
N1 C4 C3 132.9(4) . .
N1 C4 C6 105.2(4) . .
C3 C4 C6 121.8(4) . .
N2 C5 N1 113.0(4) . .
N2 C5 H5 123.5 . .
N1 C5 H5 123.5 . .
C7 C6 N2 129.9(5) . .
C7 C6 C4 121.0(4) . .
N2 C6 C4 109.0(4) . .
C6 C7 C8 118.4(4) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
C7 C8 C2 120.2(4) . .
C7 C8 C9 117.1(4) . .
C2 C8 C9 122.5(4) . .
O4 C9 O3 124.7(4) . .
O4 C9 C8 116.9(4) . .
O3 C9 C8 118.2(4) . .
O6 C10 O5 124.5(4) . .
O6 C10 C11 115.9(4) . .
O5 C10 C11 119.6(4) . .
C12 C11 C17 121.1(4) . .
C12 C11 C10 117.6(4) . .
C17 C11 C10 121.1(4) . .
C13 C12 C11 116.8(4) . .
C13 C12 H12 121.6 . .
C11 C12 H12 121.6 . .
N4 C13 C12 132.7(4) . .
N4 C13 C15 104.7(4) . .
C12 C13 C15 122.5(4) . .
N3 C14 N4 112.6(4) . .
N3 C14 H14 123.7 . .
N4 C14 H14 123.7 . .
N3 C15 C16 130.0(5) . .
N3 C15 C13 109.0(4) . .
C16 C15 C13 120.9(4) . .
C17 C16 C15 117.0(4) . .
C17 C16 H16 121.5 . .
C15 C16 H16 121.5 . .
C16 C17 C11 121.5(4) . .
C16 C17 C18 117.4(4) . .
C11 C17 C18 121.1(4) . .
O8 C18 O7 119.5(4) . .
O8 C18 C17 119.8(4) . .
O7 C18 C17 120.7(4) . .
O8 C18 Sm2 54.9(2) . .
O7 C18 Sm2 65.1(2) . .
C17 C18 Sm2 170.2(3) . .
C5 N1 C4 107.4(4) . .
C5 N1 H1 126.3 . .
C4 N1 H1 126.3 . .
C5 N2 C6 105.4(4) . .
C14 N3 C15 105.4(4) . .
C14 N4 C13 108.2(4) . .
C14 N4 H4 125.9 . .
C13 N4 H4 125.9 . .
C1 O1 Sm2 93.2(3) . 2_675
C1 O2 Sm1 137.3(3) . .
C1 O2 Sm2 95.8(3) . 2_675
Sm1 O2 Sm2 116.64(13) . 2_675
C9 O3 Sm1 127.3(3) . .
C9 O4 Sm1 132.9(3) . 2_665
C10 O5 Sm1 121.7(3) . .
C10 O6 Sm1 146.5(3) . 2_565
C18 O7 Sm1 149.9(3) . .
C18 O7 Sm2 89.0(3) . .
Sm1 O7 Sm2 114.28(12) . .
C18 O8 Sm2 100.3(3) . .
S1 O9 Sm1 140.0(2) . .
S1 O9 Sm2 99.05(16) . .
Sm1 O9 Sm2 112.79(12) . .
S1 O10 Sm2 138.9(2) . 2_675
S1 O12 Sm1 133.8(2) . 2_675
S1 O12 Sm2 101.00(16) . .
Sm1 O12 Sm2 113.60(12) 2_675 .
Sm2 O13 H13B 112.0 . .
Sm2 O13 H13A 106.6 . .
H13B O13 H13A 112.1 . .
Sm2 O14 H14B 113.1 . .
Sm2 O14 H14A 105.0 . .
H14B O14 H14A 113.2 . .
Sm2 O15 H15A 119.4 . .
Sm2 O15 H15B 95.0 . .
H15A O15 H15B 119.4 . .
O11 S1 O10 111.9(2) . .
O11 S1 O9 110.7(2) . .
O10 S1 O9 110.8(2) . .
O11 S1 O12 110.9(2) . .
O10 S1 O12 109.0(2) . .
O9 S1 O12 103.2(2) . .
O11 S1 Sm2 111.21(16) . .
O10 S1 Sm2 136.80(14) . .
O9 S1 Sm2 53.81(14) . .
O12 S1 Sm2 51.96(14) . .
O6 Sm1 O5 79.22(12) 2_565 .
O6 Sm1 O3 82.04(12) 2_565 .
O5 Sm1 O3 73.95(12) . .
O6 Sm1 O4 157.28(13) 2_565 2_665
O5 Sm1 O4 81.83(12) . 2_665
O3 Sm1 O4 80.76(11) . 2_665
O6 Sm1 O7 105.34(12) 2_565 .
O5 Sm1 O7 72.64(11) . .
O3 Sm1 O7 143.59(11) . .
O4 Sm1 O7 80.57(12) 2_665 .
O6 Sm1 O2 75.05(12) 2_565 .
O5 Sm1 O2 138.26(11) . .
O3 Sm1 O2 70.41(11) . .
O4 Sm1 O2 112.51(12) 2_665 .
O7 Sm1 O2 145.97(11) . .
O6 Sm1 O12 127.46(12) 2_565 2_675
O5 Sm1 O12 153.06(12) . 2_675
O3 Sm1 O12 109.98(12) . 2_675
O4 Sm1 O12 72.85(12) 2_665 2_675
O7 Sm1 O12 93.86(11) . 2_675
O2 Sm1 O12 63.08(11) . 2_675
O6 Sm1 O9 73.57(12) 2_565 .
O5 Sm1 O9 118.59(11) . .
O3 Sm1 O9 148.96(11) . .
O4 Sm1 O9 127.23(12) 2_665 .
O7 Sm1 O9 63.63(11) . .
O2 Sm1 O9 84.73(11) . .
O12 Sm1 O9 72.40(11) 2_675 .
O10 Sm2 O8 83.48(13) 2_675 .
O10 Sm2 O14 140.92(13) 2_675 .
O8 Sm2 O14 133.56(14) . .
O10 Sm2 O15 139.48(13) 2_675 .
O8 Sm2 O15 82.89(14) . .
O14 Sm2 O15 69.34(15) . .
O10 Sm2 O13 133.46(12) 2_675 .
O8 Sm2 O13 68.71(13) . .
O14 Sm2 O13 68.45(14) . .
O15 Sm2 O13 74.68(14) . .
O10 Sm2 O2 74.48(12) 2_675 2_675
O8 Sm2 O2 127.92(12) . 2_675
O14 Sm2 O2 71.84(13) . 2_675
O15 Sm2 O2 141.09(13) . 2_675
O13 Sm2 O2 93.65(12) . 2_675
O10 Sm2 O12 82.26(11) 2_675 .
O8 Sm2 O12 160.02(11) . .
O14 Sm2 O12 64.26(13) . .
O15 Sm2 O12 99.10(13) . .
O13 Sm2 O12 131.11(12) . .
O2 Sm2 O12 60.71(10) 2_675 .
O10 Sm2 O1 68.37(12) 2_675 2_675
O8 Sm2 O1 77.51(11) . 2_675
O14 Sm2 O1 103.30(14) . 2_675
O15 Sm2 O1 143.51(13) . 2_675
O13 Sm2 O1 69.61(12) . 2_675
O2 Sm2 O1 50.60(10) 2_675 2_675
O12 Sm2 O1 109.77(10) . 2_675
O10 Sm2 O9 76.75(11) 2_675 .
O8 Sm2 O9 109.73(11) . .
O14 Sm2 O9 96.72(13) . .
O15 Sm2 O9 72.39(13) . .
O13 Sm2 O9 146.93(12) . .
O2 Sm2 O9 110.08(11) 2_675 .
O12 Sm2 O9 53.18(10) . .
O1 Sm2 O9 143.43(11) 2_675 .
O10 Sm2 O7 72.57(11) 2_675 .
O8 Sm2 O7 50.58(11) . .
O14 Sm2 O7 136.86(14) . .
O15 Sm2 O7 69.30(12) . .
O13 Sm2 O7 111.16(12) . .
O2 Sm2 O7 146.92(11) 2_675 .
O12 Sm2 O7 111.35(10) . .
O1 Sm2 O7 117.18(10) 2_675 .
O9 Sm2 O7 59.15(10) . .
O10 Sm2 C1 72.19(12) 2_675 2_675
O8 Sm2 C1 102.63(12) . 2_675
O14 Sm2 C1 85.41(14) . 2_675
O15 Sm2 C1 148.21(13) . 2_675
O13 Sm2 C1 78.29(13) . 2_675
O2 Sm2 C1 25.77(11) 2_675 2_675
O12 Sm2 C1 86.21(11) . 2_675
O1 Sm2 C1 25.13(11) 2_675 2_675
O9 Sm2 C1 131.60(12) . 2_675
O7 Sm2 C1 137.68(11) . 2_675
O10 Sm2 C18 78.92(12) 2_675 .
O8 Sm2 C18 24.83(12) . .
O14 Sm2 C18 139.58(14) . .
O15 Sm2 C18 72.87(14) . .
O13 Sm2 C18 88.38(13) . .
O2 Sm2 C18 145.03(12) 2_675 .
O12 Sm2 C18 137.11(12) . .
O1 Sm2 C18 98.46(11) 2_675 .
O9 Sm2 C18 84.96(12) . .
O7 Sm2 C18 25.91(12) . .
C1 Sm2 C18 123.02(12) 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.248(5) .
C1 O2 1.282(5) .
C1 C2 1.480(6) .
C1 Sm2 2.933(5) 2_675
C2 C3 1.383(6) .
C2 C8 1.430(6) .
C3 C4 1.388(7) .
C3 H3 0.9300 .
C4 N1 1.381(6) .
C4 C6 1.400(7) .
C5 N2 1.310(7) .
C5 N1 1.349(7) .
C5 H5 0.9300 .
C6 C7 1.379(7) .
C6 N2 1.395(6) .
C7 C8 1.385(7) .
C7 H7 0.9300 .
C8 C9 1.508(6) .
C9 O4 1.251(6) .
C9 O3 1.266(6) .
C10 O6 1.249(6) .
C10 O5 1.262(6) .
C10 C11 1.497(6) .
C11 C12 1.385(6) .
C11 C17 1.418(6) .
C12 C13 1.382(7) .
C12 H12 0.9300 .
C13 N4 1.370(6) .
C13 C15 1.401(7) .
C14 N3 1.305(6) .
C14 N4 1.341(6) .
C14 H14 0.9300 .
C15 N3 1.392(6) .
C15 C16 1.395(7) .
C16 C17 1.386(7) .
C16 H16 0.9300 .
C17 C18 1.492(6) .
C18 O8 1.250(6) .
C18 O7 1.280(6) .
C18 Sm2 2.930(5) .
N1 H1 0.8600 .
N4 H4 0.8600 .
O1 Sm2 2.585(3) 2_675
O2 Sm1 2.460(3) .
O2 Sm2 2.513(3) 2_675
O3 Sm1 2.395(3) .
O4 Sm1 2.397(3) 2_665
O5 Sm1 2.385(3) .
O6 Sm1 2.336(3) 2_565
O7 Sm1 2.444(3) .
O7 Sm2 2.659(3) .
O8 Sm2 2.436(3) .
O9 S1 1.490(3) .
O9 Sm1 2.512(3) .
O9 Sm2 2.636(3) .
O10 S1 1.462(4) .
O10 Sm2 2.402(3) 2_675
O11 S1 1.438(3) .
O12 S1 1.494(3) .
O12 Sm1 2.470(3) 2_675
O12 Sm2 2.588(4) .
O13 Sm2 2.494(4) .
O13 H13B 0.8500 .
O13 H13A 0.8500 .
O14 Sm2 2.462(4) .
O14 H14B 0.8500 .
O14 H14A 0.8500 .
O15 Sm2 2.471(4) .
O15 H15A 0.8500 .
O15 H15B 0.8499 .
S1 Sm2 3.2256(12) .
Sm1 O6 2.336(3) 2_565
Sm1 O4 2.397(3) 2_665
Sm1 O12 2.470(3) 2_675
Sm2 O10 2.402(3) 2_675
Sm2 O2 2.513(3) 2_675
Sm2 O1 2.585(3) 2_675
Sm2 C1 2.933(5) 2_675
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
N1 H1 O1 0.86 2.00 2.825(5) 161.7 2_564
N4 H4 N2 0.86 2.06 2.876(6) 157.1 2
O13 H13B N3 0.85 1.96 2.789(6) 165.2 2_676
O13 H13A N2 0.85 2.67 3.401(6) 144.9 2_565
O14 H14B O3 0.85 2.13 2.938(5) 158.8 1_565
O15 H15B O11 0.85 2.44 2.963(5) 120.4 2_575
O15 H15A O7 0.85 2.62 2.921(5) 102.3 .
O15 H15B O13 0.85 2.45 3.011(6) 124.5 .
