#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506275.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_4506275
loop_
_publ_author_name
'Gustafsson, Mikaela'
'Su, Jie'
'Yue, Huijuan'
'Yao, Qingxia'
'Zou, Xiaodong'
_publ_section_title
;
 A Family of Flexible Lanthanide Bipyridinedicarboxylate Metal--Organic
 Frameworks Showing Reversible Single-Crystal to Single-Crystal
 Transformations
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3243
_journal_paper_doi               10.1021/cg300379u
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C36 H18 N6 O15 Sm2'
_chemical_formula_weight         1075.26
_chemical_name_common            SUMOF-6-Sm(dry)
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.218(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.0951(8)
_cell_length_b                   11.3510(8)
_cell_length_c                   17.0184(6)
_cell_measurement_reflns_used    3558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7289
_cell_measurement_theta_min      3.1837
_cell_volume                     5180.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.1712
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.303
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89976
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         10542
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                4618
_reflns_number_total             10542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300379u_si_002.cif
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506275
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.248186(18) 0.87644(7) 0.30956(3) 0.0533(2) Uani 1 1 d .
Sm2 Sm 0.249115(19) 0.81339(7) 0.03017(3) 0.0589(3) Uani 1 1 d D
O1 O 0.2970(3) 0.8996(11) 0.4318(5) 0.118(5) Uani 1 1 d .
O2 O 0.1848(3) 0.7258(8) 0.2770(5) 0.075(3) Uani 1 1 d .
O3 O 0.2969(3) 0.6987(8) 0.3241(4) 0.075(3) Uani 1 1 d .
O4 O 0.1834(2) 0.9457(8) 0.3839(4) 0.069(3) Uani 1 1 d .
O5 O 0.1950(2) 0.9387(7) 0.1984(4) 0.046(2) Uani 1 1 d .
O6 O 0.3221(6) 0.9109(14) 0.2540(9) 0.041(5) Uani 0.713(17) 1 d PD
O6A O 0.3171(18) 0.967(4) 0.245(3) 0.041(5) Uani 0.287(17) 1 d PD
O7 O 0.2556(4) 1.1053(11) 0.3081(6) 0.149(5) Uani 1 1 d .
O8 O 0.1746(2) 0.8618(8) 0.0800(4) 0.063(3) Uani 1 1 d .
O9 O 0.2034(3) 0.8294(8) -0.1011(4) 0.069(3) Uani 1 1 d .
O10 O 0.1992(3) 0.6411(8) 0.0024(5) 0.072(3) Uani 1 1 d .
O11 O 0.3134(3) 0.6715(10) 0.0555(5) 0.104(4) Uani 1 1 d .
O13 O 0.2470(3) 0.7086(9) 0.1607(4) 0.083(3) Uani 1 1 d .
O14 O 0.3110(3) 0.8770(9) -0.0535(4) 0.089(3) Uani 1 1 d .
O15 O 0.3048(4) 0.9242(15) 0.1209(7) 0.053(4) Uani 0.713(17) 1 d PD
O15A O 0.3117(10) 0.835(4) 0.1433(17) 0.053(4) Uani 0.287(17) 1 d PD
C1 C 0.02500(17) 0.5079(7) -0.0059(4) 0.050(3) Uani 1 1 d G
C2 C 0.0445(2) 0.4474(6) -0.0655(3) 0.066(4) Uani 0.50 1 d PG
H2 H 0.0252 0.3915 -0.0958 0.079 Uiso 0.50 1 calc PR
C3 C 0.0927(2) 0.4706(6) -0.0799(3) 0.052(3) Uani 1 1 d G
H3 H 0.1057 0.4302 -0.1199 0.062 Uiso 1 1 calc R
C4 C 0.12156(17) 0.5542(7) -0.0347(4) 0.043(3) Uani 1 1 d G
C5 C 0.1021(2) 0.6147(6) 0.0250(4) 0.067(4) Uani 1 1 d G
H5 H 0.1214 0.6706 0.0552 0.081 Uiso 1 1 calc R
C6 C 0.0538(2) 0.5915(6) 0.0394(3) 0.063(3) Uani 0.50 1 d PG
H6 H 0.0408 0.6319 0.0793 0.075 Uiso 0.50 1 calc PR
N2 N 0.0445(2) 0.4474(6) -0.0655(3) 0.066(4) Uani 0.50 1 d P
N6 N 0.0538(2) 0.5915(6) 0.0394(3) 0.063(3) Uani 0.50 1 d P
C7 C 0.1723(4) 0.5831(11) -0.0517(7) 0.047(3) Uani 1 1 d .
C11 C 0.4760(2) 0.9855(10) 0.5020(5) 0.105(6) Uani 1 1 d G
C12 C 0.4611(2) 0.9300(9) 0.5675(4) 0.120(6) Uani 0.50 1 d PG
H12 H 0.4843 0.9136 0.6118 0.144 Uiso 0.50 1 calc PR
C13 C 0.4114(3) 0.8990(8) 0.5668(4) 0.100(6) Uani 1 1 d G
H13 H 0.4014 0.8619 0.6106 0.120 Uiso 1 1 calc R
C14 C 0.37660(19) 0.9236(9) 0.5005(4) 0.079(5) Uani 1 1 d G
C15 C 0.3915(2) 0.9791(9) 0.4350(4) 0.102(6) Uani 1 1 d G
H15 H 0.3682 0.9956 0.3907 0.122 Uiso 1 1 calc R
C16 C 0.4412(3) 1.0101(9) 0.4357(4) 0.104(5) Uani 0.50 1 d PGU
H16 H 0.4512 1.0473 0.3919 0.125 Uiso 0.50 1 calc PR
N12 N 0.4611(2) 0.9300(9) 0.5675(4) 0.120(6) Uani 0.50 1 d P
N16 N 0.4412(3) 1.0101(9) 0.4357(4) 0.104(5) Uani 0.50 1 d PU
C17 C 0.3244(4) 0.8798(16) 0.4959(8) 0.096(6) Uani 1 1 d .
C21 C 0.03632(19) 0.9989(8) -0.1712(4) 0.062(4) Uani 1 1 d G
N22 N 0.0716(2) 1.0089(7) -0.1037(3) 0.071(3) Uani 1 1 d G
C23 C 0.1183(2) 0.9573(7) -0.1018(3) 0.063(4) Uani 1 1 d G
H23 H 0.1418 0.9640 -0.0567 0.076 Uiso 1 1 calc R
C24 C 0.1297(2) 0.8957(8) -0.1675(4) 0.063(4) Uani 1 1 d G
C25 C 0.0944(3) 0.8857(8) -0.2350(4) 0.093(5) Uani 1 1 d G
H25 H 0.1021 0.8445 -0.2789 0.112 Uiso 1 1 calc R
C26 C 0.0477(2) 0.9373(9) -0.2369(3) 0.114(7) Uani 1 1 d G
H26 H 0.0241 0.9306 -0.2821 0.136 Uiso 1 1 calc R
C27 C 0.1764(4) 0.8258(13) -0.1646(7) 0.062(4) Uani 1 1 d .
C31 C 0.01073(17) 0.9586(8) 0.1627(4) 0.062(4) Uani 1 1 d G
C32 C 0.0473(2) 0.9768(8) 0.2276(3) 0.087(5) Uani 0.50 1 d PG
H32 H 0.0385 1.0030 0.2754 0.104 Uiso 0.50 1 calc PR
C33 C 0.0971(2) 0.9558(8) 0.2209(3) 0.102(6) Uani 1 1 d G
H33 H 0.1216 0.9680 0.2643 0.123 Uiso 1 1 calc R
C34 C 0.11028(17) 0.9167(7) 0.1493(4) 0.036(3) Uani 1 1 d G
C35 C 0.0737(2) 0.8985(7) 0.0844(3) 0.066(4) Uani 1 1 d G
H35 H 0.0825 0.8723 0.0366 0.079 Uiso 1 1 calc R
C36 C 0.0239(2) 0.9195(8) 0.0911(3) 0.092(5) Uani 0.50 1 d PG
H36 H -0.0006 0.9073 0.0477 0.110 Uiso 0.50 1 calc PR
N32 N 0.0473(2) 0.9768(8) 0.2276(3) 0.087(5) Uani 0.50 1 d P
N36 N 0.0239(2) 0.9195(8) 0.0911(3) 0.092(5) Uani 0.50 1 d P
C37 C 0.1643(4) 0.9079(10) 0.1420(6) 0.039(3) Uani 1 1 d .
C41 C 0.48671(18) 0.9853(8) 0.1649(4) 0.070(4) Uani 1 1 d G
C42 C 0.4668(2) 1.0226(8) 0.2315(4) 0.112(6) Uani 0.50 1 d PG
H42 H 0.4867 1.0629 0.2719 0.134 Uiso 0.50 1 calc PR
C43 C 0.4171(2) 0.9997(8) 0.2379(3) 0.104(6) Uani 1 1 d G
H43 H 0.4038 1.0246 0.2825 0.125 Uiso 1 1 calc R
C44 C 0.38738(17) 0.9395(8) 0.1776(4) 0.045(3) Uani 1 1 d GD
C45 C 0.4073(2) 0.9022(8) 0.1110(4) 0.091(5) Uani 1 1 d GU
H45 H 0.3874 0.8619 0.0706 0.110 Uiso 1 1 calc R
C46 C 0.4570(2) 0.9251(8) 0.1046(4) 0.104(5) Uani 0.50 1 d PG
H46 H 0.4703 0.9002 0.0600 0.125 Uiso 0.50 1 calc PR
N42 N 0.4668(2) 1.0226(8) 0.2315(4) 0.112(6) Uani 0.50 1 d P
N46 N 0.4570(2) 0.9251(8) 0.1046(4) 0.104(5) Uani 0.50 1 d P
C47 C 0.3344(4) 0.9197(9) 0.1885(6) 0.046(3) Uani 1 1 d D
C51 C 0.4653(2) 0.5262(9) 0.3394(4) 0.097(6) Uani 1 1 d G
N52 N 0.4440(2) 0.4816(8) 0.4029(4) 0.092(4) Uani 1 1 d G
C53 C 0.3962(2) 0.5157(8) 0.4137(4) 0.102(6) Uani 1 1 d GU
H53 H 0.3819 0.4859 0.4561 0.122 Uiso 1 1 calc R
C54 C 0.3696(2) 0.5944(9) 0.3611(5) 0.078(5) Uani 1 1 d G
C55 C 0.3909(3) 0.6389(9) 0.2976(5) 0.124(7) Uani 1 1 d G
H55 H 0.3732 0.6915 0.2624 0.149 Uiso 1 1 calc R
C56 C 0.4388(3) 0.6048(10) 0.2868(4) 0.150(9) Uani 1 1 d G
H56 H 0.4530 0.6346 0.2444 0.180 Uiso 1 1 calc R
C57 C 0.3217(4) 0.6430(14) 0.3797(6) 0.082(5) Uani 1 1 d .
O12 O 0.2366(4) 1.0517(10) 0.0111(5) 0.139(5) Uani 1 1 d 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'
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 Sm1 O5 155.1(4) . .
O1 Sm1 O6 86.2(4) . .
O5 Sm1 O6 94.9(4) . .
O1 Sm1 O3 76.6(3) . .
O5 Sm1 O3 127.4(3) . .
O6 Sm1 O3 72.4(4) . .
O1 Sm1 O2 125.4(3) . .
O5 Sm1 O2 72.1(3) . .
O6 Sm1 O2 129.5(5) . .
O3 Sm1 O2 78.0(3) . .
O1 Sm1 O4 81.8(2) . .
O5 Sm1 O4 85.1(2) . .
O6 Sm1 O4 150.2(5) . .
O3 Sm1 O4 130.0(3) . .
O2 Sm1 O4 78.9(3) . .
O1 Sm1 O6A 89.0(11) . .
O5 Sm1 O6A 86.1(9) . .
O6 Sm1 O6A 15.2(10) . .
O3 Sm1 O6A 87.6(10) . .
O2 Sm1 O6A 137.0(12) . .
O4 Sm1 O6A 136.9(12) . .
O1 Sm1 O7 82.0(4) . .
O5 Sm1 O7 74.2(3) . .
O6 Sm1 O7 76.2(5) . .
O3 Sm1 O7 142.8(3) . .
O2 Sm1 O7 138.7(3) . .
O4 Sm1 O7 75.2(3) . .
O6A Sm1 O7 61.7(11) . .
O15 Sm2 O8 98.0(3) . .
O15 Sm2 O11 81.9(5) . .
O8 Sm2 O11 137.5(3) . .
O15 Sm2 O10 149.0(5) . .
O8 Sm2 O10 76.9(3) . .
O11 Sm2 O10 81.9(3) . .
O15 Sm2 O15A 26.5(8) . .
O8 Sm2 O15A 103.4(7) . .
O11 Sm2 O15A 60.3(9) . .
O10 Sm2 O15A 124.1(10) . .
O15 Sm2 O9 139.9(5) . .
O8 Sm2 O9 87.8(2) . .
O11 Sm2 O9 119.3(3) . .
O10 Sm2 O9 71.0(3) . .
O15A Sm2 O9 162.6(9) . .
O15 Sm2 O14 78.3(3) . .
O8 Sm2 O14 145.9(3) . .
O11 Sm2 O14 76.2(3) . .
O10 Sm2 O14 122.7(3) . .
O15A Sm2 O14 88.4(7) . .
O9 Sm2 O14 75.1(2) . .
O15 Sm2 O13 76.6(4) . .
O8 Sm2 O13 70.5(2) . .
O11 Sm2 O13 68.1(2) . .
O10 Sm2 O13 72.8(3) . .
O15A Sm2 O13 56.1(9) . .
O9 Sm2 O13 141.2(3) . .
O14 Sm2 O13 138.6(3) . .
O15 Sm2 O12 67.0(5) . .
O8 Sm2 O12 73.5(3) . .
O11 Sm2 O12 140.3(3) . .
O10 Sm2 O12 136.8(3) . .
O15A Sm2 O12 93.2(10) . .
O9 Sm2 O12 77.1(3) . .
O14 Sm2 O12 74.0(3) . .
O13 Sm2 O12 123.4(3) . .
C17 O1 Sm1 163.0(12) . .
C27 O2 Sm1 111.4(8) 4_576 .
C57 O3 Sm1 136.9(9) . .
C7 O4 Sm1 131.9(8) 4_576 .
C37 O5 Sm1 145.4(8) . .
O6A O6 C47 77(5) . .
O6A O6 Sm1 96(5) . .
C47 O6 Sm1 137.8(12) . .
O6 O6A C47 72(6) . .
O6 O6A Sm1 69(5) . .
C47 O6A Sm1 123(3) . .
C37 O8 Sm2 135.1(6) . .
C27 O9 Sm2 171.5(8) . .
C7 O10 Sm2 144.8(8) . .
C17 O11 Sm2 115.3(8) 4_575 .
C57 O14 Sm2 138.6(8) 4_575 .
O15A O15 C47 66.5(19) . .
O15A O15 Sm2 78.2(18) . .
C47 O15 Sm2 144.1(12) . .
O15 O15A C47 65(2) . .
O15 O15A Sm2 75.3(18) . .
C47 O15A Sm2 139(3) . .
C2 C1 C6 120.0 . .
C2 C1 C1 120.9(7) . 3_565
C6 C1 C1 118.9(7) . 3_565
C3 C2 C1 120.0 . .
C2 C3 C4 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 C7 119.5(7) . .
C3 C4 C7 120.4(7) . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
O4 C7 O10 126.7(10) 4_575 .
O4 C7 C4 118.0(10) 4_575 .
O10 C7 C4 115.2(9) . .
C11 C11 C12 122.8(8) 3_676 .
C11 C11 C16 117.2(8) 3_676 .
C12 C11 C16 120.0 . .
C11 C12 C13 120.0 . .
C12 C13 C14 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 C17 119.4(8) . .
C13 C14 C17 120.3(8) . .
C16 C15 C14 120.0 . .
C15 C16 C11 120.0 . .
O1 C17 O11 127.9(12) . 4_576
O1 C17 C14 115.3(12) . .
O11 C17 C14 116.8(11) 4_576 .
C31 C21 N22 114.7(5) 3_575 .
C31 C21 C26 124.8(5) 3_575 .
N22 C21 C26 120.0 . .
C23 N22 C21 120.0 . .
N22 C23 C24 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C27 117.7(7) . .
C23 C24 C27 121.8(6) . .
C26 C25 C24 120.0 . .
C25 C26 C21 120.0 . .
O2 C27 O9 126.2(12) 4_575 .
O2 C27 C24 119.5(10) 4_575 .
O9 C27 C24 114.4(11) . .
C21 C31 C32 115.2(5) 3_575 .
C21 C31 C36 123.8(5) 3_575 .
C32 C31 C36 120.0 . .
C33 C32 C31 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 C37 118.3(6) . .
C35 C34 C37 121.4(6) . .
C34 C35 C36 120.0 . .
C35 C36 C31 120.0 . .
O5 C37 O8 125.0(9) . .
O5 C37 C34 118.6(8) . .
O8 C37 C34 116.2(9) . .
C42 C41 C46 120.0 . .
C42 C41 C51 114.6(5) . 2_655
C46 C41 C51 124.9(5) . 2_655
C43 C42 C41 120.0 . .
C44 C43 C42 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 C47 116.7(6) . .
C45 C44 C47 123.3(6) . .
C46 C45 C44 120.0 . .
C45 C46 C41 120.0 . .
O6 C47 O6A 31.4(16) . .
O6 C47 O15 126.7(12) . .
O6A C47 O15 114(2) . .
O6 C47 O15A 107.9(16) . .
O6A C47 O15A 124(3) . .
O15 C47 O15A 48.8(13) . .
O6 C47 C44 121.6(11) . .
O6A C47 C44 120(2) . .
O15 C47 C44 111.5(9) . .
O15A C47 C44 114.3(13) . .
N52 C51 C56 120.0 . .
N52 C51 C41 114.5(6) . 2_645
C56 C51 C41 125.5(6) . 2_645
C51 N52 C53 120.0 . .
C54 C53 N52 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 C57 119.2(6) . .
C55 C54 C57 120.2(7) . .
C54 C55 C56 120.0 . .
C55 C56 C51 120.0 . .
O14 C57 O3 128.1(11) 4_576 .
O14 C57 C54 117.2(10) 4_576 .
O3 C57 C54 114.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.315(8) .
Sm1 O5 2.319(7) .
Sm1 O6 2.366(16) .
Sm1 O3 2.404(9) .
Sm1 O2 2.431(8) .
Sm1 O4 2.437(7) .
Sm1 O6A 2.52(4) .
Sm1 O7 2.606(12) .
Sm2 O15 2.362(11) .
Sm2 O8 2.363(6) .
Sm2 O11 2.366(9) .
Sm2 O10 2.387(9) .
Sm2 O15A 2.39(3) .
Sm2 O9 2.403(7) .
Sm2 O14 2.458(7) .
Sm2 O13 2.528(7) .
Sm2 O12 2.739(11) .
O1 C17 1.250(14) .
O2 C27 1.203(13) 4_576
O3 C57 1.252(12) .
O4 C7 1.222(11) 4_576
O5 C37 1.228(11) .
O6 O6A 0.67(4) .
O6 C47 1.212(17) .
O6A C47 1.24(5) .
O8 C37 1.244(10) .
O9 C27 1.215(11) .
O10 C7 1.273(12) .
O11 C17 1.243(15) 4_575
O14 C57 1.234(11) 4_575
O15 O15A 1.09(3) .
O15 C47 1.306(14) .
O15A C47 1.33(3) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C1 1.409(8) 3_565
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C7 1.481(11) .
C5 C6 1.3900 .
C7 O4 1.222(11) 4_575
C11 C11 1.353(9) 3_676
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C14 C15 1.3900 .
C14 C17 1.490(13) .
C15 C16 1.3900 .
C17 O11 1.243(15) 4_576
C21 C31 1.390(6) 3_575
C21 N22 1.3900 .
C21 C26 1.3900 .
N22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C24 C27 1.489(13) .
C25 C26 1.3900 .
C27 O2 1.203(13) 4_575
C31 C21 1.390(6) 3_575
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C34 C37 1.490(10) .
C35 C36 1.3900 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 C51 1.392(6) 2_655
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C44 C47 1.490(11) .
C45 C46 1.3900 .
C51 N52 1.3900 .
C51 C56 1.3900 .
C51 C41 1.392(6) 2_645
N52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C54 C57 1.486(12) .
C55 C56 1.3900 .
C57 O14 1.234(11) 4_576
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.251 0.250 0.703 1004 346 ' '
2 0.749 -0.250 0.347 1004 346 ' '
