#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/24/4112489.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_4112489
loop_
_publ_author_name
'Markus R. Bürgstein'
'Michael T. Gamer'
'Peter W. Roesky'
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Freie Universität Berlin
      Fabeckstr. 34-36
      14195 Berlin
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@chemie.fu-berlin.de
_publ_contact_author_fax         +49/(0)3083852440
_publ_contact_author_phone       +49/(0)3083854004
_publ_section_title
;
 Nitrophenolate as a Building Block for Lanthanide Chains, Layers, and
 Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5213
_journal_page_last               5218
_journal_paper_doi               10.1021/ja0396044
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C32.5 H25 K2 N5 O15 Sm'
_chemical_formula_weight         954.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 118.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.693(3)
_cell_length_b                   18.214(8)
_cell_length_c                   15.094(6)
_cell_measurement_temperature    203(2)
_cell_volume                     3534(2)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24287
_diffrn_reflns_theta_full        22.18
_diffrn_reflns_theta_max         22.18
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       plates
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .19
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0720P)²+10.0328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                6737
_reflns_number_total             8934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0396044si20031114_124155_5.cif
_cod_data_source_block           5a
_cod_original_formula_sum        'C32.50 H25 K2 N5 O15 Sm'
_cod_database_code               4112489
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1381(4) 0.7489(3) -0.0252(4) 0.0325(11) Uani 1 1 d . . .
C2 C 0.1172(4) 0.7708(3) -0.1231(4) 0.0337(11) Uani 1 1 d . . .
C3 C 0.1836(5) 0.7535(4) -0.1625(5) 0.0464(15) Uani 1 1 d . . .
H3A H 0.1685 0.7708 -0.2269 0.056 Uiso 1 1 calc R . .
C4 C 0.2694(6) 0.7120(5) -0.1079(6) 0.0550(18) Uani 1 1 d . . .
H4A H 0.3128 0.6988 -0.1350 0.066 Uiso 1 1 calc R . .
C5 C 0.2927(6) 0.6887(4) -0.0103(6) 0.0549(18) Uani 1 1 d . . .
H5A H 0.3527 0.6603 0.0280 0.066 Uiso 1 1 calc R . .
C6 C 0.2298(5) 0.7064(4) 0.0302(5) 0.0453(15) Uani 1 1 d . . .
H6A H 0.2477 0.6903 0.0958 0.054 Uiso 1 1 calc R . .
C7 C -0.0419(4) 0.6827(3) 0.1902(4) 0.0279(10) Uani 1 1 d . . .
C8 C 0.0395(4) 0.6328(3) 0.2479(4) 0.0292(10) Uani 1 1 d . . .
C9 C 0.0308(5) 0.5790(3) 0.3094(5) 0.0418(14) Uani 1 1 d . . .
H9A H 0.0859 0.5462 0.3458 0.050 Uiso 1 1 calc R . .
C10 C -0.0580(6) 0.5745(4) 0.3164(5) 0.0488(16) Uani 1 1 d . . .
H10A H -0.0638 0.5390 0.3586 0.059 Uiso 1 1 calc R . .
C11 C -0.1393(6) 0.6217(4) 0.2618(6) 0.0522(17) Uani 1 1 d . . .
H11A H -0.2003 0.6179 0.2671 0.063 Uiso 1 1 calc R . .
C12 C -0.1329(5) 0.6741(4) 0.1998(5) 0.0451(15) Uani 1 1 d . . .
H12A H -0.1902 0.7051 0.1628 0.054 Uiso 1 1 calc R . .
C13 C 0.3124(5) 0.8637(4) 0.1651(5) 0.0436(14) Uani 1 1 d . . .
C14 C 0.2642(5) 0.9009(3) 0.0716(4) 0.0411(14) Uani 1 1 d . . .
C15 C 0.3216(6) 0.9122(4) 0.0168(5) 0.0502(16) Uani 1 1 d . . .
H15A H 0.2877 0.9335 -0.0481 0.060 Uiso 1 1 calc R . .
C16 C 0.4187(6) 0.8936(5) 0.0554(7) 0.063(2) Uani 1 1 d . . .
H16A H 0.4546 0.9010 0.0188 0.076 Uiso 1 1 calc R . .
C17 C 0.4699(6) 0.8619(5) 0.1533(7) 0.065(2) Uani 1 1 d . . .
H17A H 0.5406 0.8495 0.1818 0.079 Uiso 1 1 calc R . .
C18 C 0.4183(6) 0.8487(5) 0.2087(7) 0.063(2) Uani 1 1 d . . .
H18A H 0.4548 0.8299 0.2748 0.076 Uiso 1 1 calc R . .
C19 C -0.0825(4) 0.9201(3) 0.1859(4) 0.0279(10) Uani 1 1 d . . .
C20 C -0.1721(4) 0.8889(3) 0.1053(4) 0.0337(12) Uani 1 1 d . . .
C21 C -0.2696(6) 0.8889(4) 0.1019(7) 0.059(2) Uani 1 1 d . . .
H21A H -0.3270 0.8658 0.0480 0.071 Uiso 1 1 calc R . .
C22 C -0.2802(6) 0.9219(5) 0.1757(7) 0.067(2) Uani 1 1 d . . .
H22A H -0.3449 0.9221 0.1741 0.080 Uiso 1 1 calc R . .
C23 C -0.1949(6) 0.9559(5) 0.2544(7) 0.067(2) Uani 1 1 d . . .
H23A H -0.2031 0.9795 0.3055 0.080 Uiso 1 1 calc R . .
C24 C -0.0996(5) 0.9561(4) 0.2598(5) 0.0527(18) Uani 1 1 d . . .
H24A H -0.0440 0.9805 0.3137 0.063 Uiso 1 1 calc R . .
C25 C 0.1241(4) 0.8275(3) 0.3986(4) 0.0353(12) Uani 1 1 d . . .
C26 C 0.1439(5) 0.9002(4) 0.4356(4) 0.0412(14) Uani 1 1 d . . .
C27 C 0.1188(6) 0.9253(4) 0.5081(5) 0.0550(18) Uani 1 1 d . . .
H27A H 0.1317 0.9746 0.5292 0.066 Uiso 1 1 calc R . .
C28 C 0.0762(6) 0.8800(5) 0.5486(5) 0.060(2) Uani 1 1 d . . .
H28A H 0.0608 0.8971 0.5986 0.072 Uiso 1 1 calc R . .
C29 C 0.0555(6) 0.8079(4) 0.5156(5) 0.0524(18) Uani 1 1 d . . .
H29A H 0.0260 0.7761 0.5438 0.063 Uiso 1 1 calc R . .
C30 C 0.0773(5) 0.7819(4) 0.4425(5) 0.0432(14) Uani 1 1 d . . .
H30A H 0.0611 0.7329 0.4208 0.052 Uiso 1 1 calc R . .
C31 C -0.0407(10) 0.5071(7) 0.0499(10) 0.100(3) Uiso 1 1 d . . 1
H31A H 0.0130 0.5002 0.1206 0.120 Uiso 1 1 calc R . 1
H31B H -0.1066 0.5136 0.0504 0.120 Uiso 1 1 calc R . 1
C32 C -0.0191(10) 0.5738(7) 0.0187(10) 0.103(4) Uiso 1 1 d . A 1
H32A H -0.0807 0.5931 -0.0407 0.124 Uiso 1 1 calc R A 1
H32B H 0.0059 0.6103 0.0731 0.124 Uiso 1 1 calc R A 1
C33 C 0.0481(17) 0.5576(11) -0.0019(16) 0.079(5) Uiso 0.50 1 d P . 1
H33A H 0.1145 0.5575 0.0614 0.094 Uiso 0.50 1 calc PR . 1
H33B H 0.0520 0.5970 -0.0442 0.094 Uiso 0.50 1 calc PR . 1
N1 N 0.0265(4) 0.8141(3) -0.1860(4) 0.0439(12) Uani 1 1 d . . 1
N2 N 0.1349(4) 0.6336(3) 0.2437(4) 0.0369(11) Uani 1 1 d . . 1
N3 N 0.1625(5) 0.9251(3) 0.0253(4) 0.0464(13) Uani 1 1 d . . 1
N4 N -0.1702(4) 0.8573(3) 0.0215(4) 0.0385(11) Uani 1 1 d . . 1
N5 N 0.1827(5) 0.9528(4) 0.3918(4) 0.0512(14) Uani 1 1 d . . 1
O1 O 0.0827(3) 0.7684(3) 0.0165(3) 0.0435(10) Uani 1 1 d . . 1
O2 O -0.0493(4) 0.8123(3) -0.1728(4) 0.0479(11) Uani 1 1 d . . 1
O3 O 0.0261(5) 0.8514(4) -0.2536(4) 0.0806(19) Uani 1 1 d . . 1
O4 O -0.0395(3) 0.7332(2) 0.1313(3) 0.0331(8) Uani 1 1 d . . 1
O5 O 0.1608(3) 0.6875(2) 0.2121(3) 0.0365(9) Uani 1 1 d . . 1
O6 O 0.1900(4) 0.5784(3) 0.2716(5) 0.0643(16) Uani 1 1 d . . 1
O7 O 0.2650(4) 0.8389(3) 0.2142(3) 0.0536(13) Uani 1 1 d . . 1
O8 O 0.1171(4) 0.9280(3) 0.0774(4) 0.0571(13) Uani 1 1 d . . 1
O9 O 0.1184(4) 0.9460(3) -0.0643(4) 0.0666(15) Uani 1 1 d . . 1
O10 O 0.0090(3) 0.9189(2) 0.1956(3) 0.0337(8) Uani 1 1 d . . 1
O11 O -0.0885(3) 0.8593(2) 0.0135(3) 0.0360(9) Uani 1 1 d . . 1
O12 O -0.2496(4) 0.8264(3) -0.0437(4) 0.0654(16) Uani 1 1 d . . 1
O13 O 0.1433(3) 0.8016(2) 0.3294(3) 0.0383(9) Uani 1 1 d . . 1
O14 O 0.1623(5) 1.0185(3) 0.3930(4) 0.0665(15) Uani 1 1 d . . 1
O15 O 0.2321(5) 0.9322(3) 0.3502(5) 0.0640(14) Uani 1 1 d . . 1
K1 K -0.13687(12) 0.71402(9) -0.08427(12) 0.0470(3) Uani 1 1 d . . 1
K2 K 0.11031(13) 1.04609(9) 0.18539(15) 0.0553(4) Uani 1 1 d . . 1
Sm1 Sm 0.08808(2) 0.818201(15) 0.160033(19) 0.02589(9) Uani 1 1 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 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1399 0.1562 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.4287 2.2815 '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 C2 124.1(5) . .
O1 C1 C6 120.2(5) . .
C2 C1 C6 115.6(5) . .
C3 C2 C1 122.5(6) . .
C3 C2 N1 117.0(5) . .
C1 C2 N1 120.5(5) . .
C4 C3 C2 120.0(6) . .
C3 C4 C5 119.2(6) . .
C6 C5 C4 121.4(7) . .
C5 C6 C1 121.2(6) . .
O4 C7 C8 125.7(5) . .
O4 C7 C12 119.3(5) . .
C8 C7 C12 114.9(5) . .
C9 C8 C7 122.4(5) . .
C9 C8 N2 116.3(5) . .
C7 C8 N2 121.3(4) . .
C10 C9 C8 119.6(6) . .
C9 C10 C11 120.2(6) . .
C12 C11 C10 121.2(6) . .
C11 C12 C7 121.7(6) . .
O7 C13 C18 116.2(6) . .
O7 C13 C14 125.6(6) . .
C18 C13 C14 118.1(6) . .
N3 C14 C13 123.8(6) . .
N3 C14 C15 116.8(6) . .
C13 C14 C15 119.3(6) . .
C16 C15 C14 121.4(7) . .
C15 C16 C17 119.3(7) . .
C18 C17 C16 121.8(7) . .
C13 C18 C17 119.4(7) . .
O10 C19 C20 125.6(5) . .
O10 C19 C24 119.6(5) . .
C20 C19 C24 114.7(5) . .
N4 C20 C21 115.5(5) . .
N4 C20 C19 121.7(5) . .
C21 C20 C19 122.8(5) . .
C22 C21 C20 119.6(7) . .
C21 C22 C23 119.5(7) . .
C24 C23 C22 121.8(7) . .
C23 C24 C19 121.4(6) . .
O13 C25 C26 125.2(5) . .
O13 C25 C30 120.1(6) . .
C26 C25 C30 114.6(5) . .
O13 C25 K1 51.3(3) . 4_676
C26 C25 K1 99.6(4) . 4_676
C30 C25 K1 122.3(4) . 4_676
C27 C26 C25 122.5(6) . .
C27 C26 N5 117.4(6) . .
C25 C26 N5 119.9(5) . .
C28 C27 C26 120.9(7) . .
C27 C28 C29 119.2(6) . .
C30 C29 C28 121.3(7) . .
C29 C30 C25 121.5(7) . .
C33 C31 C32 123.2(13) 3_565 .
C33 C31 C33 95.1(12) 3_565 .
C32 C31 C33 35.2(8) . .
C33 C32 C31 102.9(15) . .
C32 C33 C31 119.0(19) . 3_565
C32 C33 C31 41.9(10) . .
C31 C33 C31 84.9(12) 3_565 .
O2 N1 O3 121.0(6) . .
O2 N1 C2 120.1(5) . .
O3 N1 C2 118.9(6) . .
O2 N1 K2 53.6(3) . 3_575
O3 N1 K2 79.3(4) . 3_575
C2 N1 K2 143.5(4) . 3_575
O6 N2 O5 120.6(5) . .
O6 N2 C8 118.2(5) . .
O5 N2 C8 121.2(4) . .
O9 N3 O8 120.9(6) . .
O9 N3 C14 121.0(6) . .
O8 N3 C14 118.1(6) . .
O12 N4 O11 120.6(5) . .
O12 N4 C20 118.8(5) . .
O11 N4 C20 120.7(5) . .
O12 N4 K1 63.1(3) . .
O11 N4 K1 66.1(3) . .
C20 N4 K1 148.7(4) . .
O15 N5 O14 120.8(6) . .
O15 N5 C26 120.0(6) . .
O14 N5 C26 119.2(6) . .
O15 N5 K2 70.6(4) . .
O14 N5 K2 62.5(4) . .
C26 N5 K2 140.9(4) . .
C1 O1 Sm1 144.8(4) . .
C1 O1 K1 116.0(4) . .
Sm1 O1 K1 98.33(13) . .
N1 O2 K2 105.0(4) . 3_575
N1 O2 K1 137.6(4) . .
K2 O2 K1 114.68(16) 3_575 .
N1 O3 K2 78.9(4) . 3_575
C7 O4 Sm1 129.8(3) . .
C7 O4 K1 121.9(3) . .
Sm1 O4 K1 102.05(13) . .
N2 O5 Sm1 134.2(3) . .
N2 O6 K2 135.1(4) . 2_545
C13 O7 Sm1 131.0(4) . .
C13 O7 K1 126.0(4) . 4_676
Sm1 O7 K1 102.80(15) . 4_676
N3 O8 Sm1 123.3(4) . .
N3 O8 K2 126.3(4) . .
Sm1 O8 K2 105.56(17) . .
N3 O9 K2 121.7(4) . 3_575
C19 O10 Sm1 126.2(3) . .
C19 O10 K2 122.5(3) . .
Sm1 O10 K2 107.25(14) . .
N4 O11 Sm1 121.2(3) . .
N4 O11 K1 90.8(3) . .
Sm1 O11 K1 93.87(13) . .
N4 O11 K2 114.8(3) . 3_575
Sm1 O11 K2 122.72(15) . 3_575
K1 O11 K2 96.82(11) . 3_575
N4 O12 K1 94.3(4) . .
C25 O13 Sm1 138.7(4) . .
C25 O13 K1 108.0(3) . 4_676
Sm1 O13 K1 103.46(15) . 4_676
N5 O14 K2 95.2(4) . .
N5 O15 K2 87.2(4) . .
N5 O15 K1 121.4(5) . 4_676
K2 O15 K1 148.7(2) . 4_676
O7 K1 O13 66.45(12) 4_575 4_575
O7 K1 O4 166.92(15) 4_575 .
O13 K1 O4 111.25(12) 4_575 .
O7 K1 O12 115.12(15) 4_575 .
O13 K1 O12 61.77(13) 4_575 .
O4 K1 O12 72.22(13) . .
O7 K1 O2 79.78(15) 4_575 .
O13 K1 O2 120.72(14) 4_575 .
O4 K1 O2 111.11(14) . .
O12 K1 O2 95.11(17) . .
O7 K1 O11 135.89(15) 4_575 .
O13 K1 O11 105.27(12) 4_575 .
O4 K1 O11 57.04(11) . .
O12 K1 O11 43.84(13) . .
O2 K1 O11 67.69(13) . .
O7 K1 O1 121.42(13) 4_575 .
O13 K1 O1 165.72(14) 4_575 .
O4 K1 O1 63.95(11) . .
O12 K1 O1 104.28(14) . .
O2 K1 O1 54.31(13) . .
O11 K1 O1 60.58(12) . .
O7 K1 O15 57.28(16) 4_575 4_575
O13 K1 O15 52.28(13) 4_575 4_575
O4 K1 O15 110.60(14) . 4_575
O12 K1 O15 109.91(16) . 4_575
O2 K1 O15 136.16(15) . 4_575
O11 K1 O15 151.56(13) . 4_575
O1 K1 O15 141.58(14) . 4_575
O7 K1 N4 133.51(14) 4_575 .
O13 K1 N4 84.06(13) 4_575 .
O4 K1 N4 56.71(12) . .
O12 K1 N4 22.57(13) . .
O2 K1 N4 86.31(15) . .
O11 K1 N4 23.13(12) . .
O1 K1 N4 82.26(13) . .
O15 K1 N4 128.63(14) 4_575 .
O7 K1 C25 82.87(14) 4_575 4_575
O13 K1 C25 20.77(12) 4_575 4_575
O4 K1 C25 92.39(12) . 4_575
O12 K1 C25 60.40(16) . 4_575
O2 K1 C25 139.64(15) . 4_575
O11 K1 C25 102.87(13) . 4_575
O1 K1 C25 155.70(12) . 4_575
O15 K1 C25 49.57(14) 4_575 4_575
N4 K1 C25 79.77(14) . 4_575
O7 K1 Sm1 155.04(11) 4_575 .
O13 K1 Sm1 135.13(9) 4_575 .
O4 K1 Sm1 33.90(8) . .
O12 K1 Sm1 76.85(10) . .
O2 K1 Sm1 77.28(11) . .
O11 K1 Sm1 39.48(8) . .
O1 K1 Sm1 34.55(8) . .
O15 K1 Sm1 142.07(12) 4_575 .
N4 K1 Sm1 54.55(9) . .
C25 K1 Sm1 121.35(10) 4_575 .
O7 K1 Sm1 34.35(9) 4_575 4_575
O13 K1 Sm1 33.40(8) 4_575 4_575
O4 K1 Sm1 144.64(9) . 4_575
O12 K1 Sm1 83.95(10) . 4_575
O2 K1 Sm1 96.40(11) . 4_575
O11 K1 Sm1 119.61(9) . 4_575
O1 K1 Sm1 149.71(9) . 4_575
O15 K1 Sm1 53.40(11) 4_575 4_575
N4 K1 Sm1 105.57(9) . 4_575
C25 K1 Sm1 52.64(9) 4_575 4_575
Sm1 K1 Sm1 159.05(5) . 4_575
O2 K2 O8 144.64(17) 3_575 .
O2 K2 O6 95.26(16) 3_575 2
O8 K2 O6 88.08(15) . 2
O2 K2 O10 128.75(14) 3_575 .
O8 K2 O10 63.55(13) . .
O6 K2 O10 134.51(16) 2 .
O2 K2 O14 98.42(16) 3_575 .
O8 K2 O14 116.37(16) . .
O6 K2 O14 95.17(19) 2 .
O10 K2 O14 70.38(14) . .
O2 K2 O9 70.79(16) 3_575 3_575
O8 K2 O9 91.64(18) . 3_575
O6 K2 O9 154.50(18) 2 3_575
O10 K2 O9 66.28(14) . 3_575
O14 K2 O9 107.69(17) . 3_575
O2 K2 O15 138.21(16) 3_575 .
O8 K2 O15 77.03(17) . .
O6 K2 O15 79.40(17) 2 .
O10 K2 O15 60.77(14) . .
O14 K2 O15 42.04(16) . .
O9 K2 O15 125.33(15) 3_575 .
O2 K2 N5 120.68(16) 3_575 .
O8 K2 N5 94.06(16) . .
O6 K2 N5 93.98(18) 2 .
O10 K2 N5 56.56(13) . .
O14 K2 N5 22.33(15) . .
O9 K2 N5 111.47(15) 3_575 .
O15 K2 N5 22.17(14) . .
O2 K2 N1 21.34(14) 3_575 3_575
O8 K2 N1 145.23(17) . 3_575
O6 K2 N1 115.04(16) 2 3_575
O10 K2 N1 107.61(14) . 3_575
O14 K2 N1 88.38(16) . 3_575
O9 K2 N1 56.12(16) 3_575 3_575
O15 K2 N1 130.36(15) . 3_575
N5 K2 N1 108.88(16) . 3_575
O2 K2 O3 40.61(14) 3_575 3_575
O8 K2 O3 148.03(18) . 3_575
O6 K2 O3 123.67(18) 2 3_575
O10 K2 O3 91.83(15) . 3_575
O14 K2 O3 68.62(16) . 3_575
O9 K2 O3 58.40(18) 3_575 3_575
O15 K2 O3 109.81(15) . 3_575
N5 K2 O3 87.84(16) . 3_575
N1 K2 O3 21.71(12) 3_575 3_575
O2 K2 O11 63.95(12) 3_575 3_575
O8 K2 O11 83.41(13) . 3_575
O6 K2 O11 74.22(16) 2 3_575
O10 K2 O11 130.91(13) . 3_575
O14 K2 O11 157.68(14) . 3_575
O9 K2 O11 80.41(13) 3_575 3_575
O15 K2 O11 147.51(13) . 3_575
N5 K2 O11 167.97(14) . 3_575
N1 K2 O11 78.93(12) 3_575 3_575
O3 K2 O11 100.55(12) 3_575 3_575
O2 K2 Sm1 159.11(12) 3_575 .
O8 K2 Sm1 35.31(10) . .
O6 K2 Sm1 105.24(12) 2 .
O10 K2 Sm1 32.87(8) . .
O14 K2 Sm1 83.93(11) . .
O9 K2 Sm1 88.66(13) 3_575 .
O15 K2 Sm1 52.34(11) . .
N5 K2 Sm1 62.66(11) . .
N1 K2 Sm1 139.50(11) 3_575 .
O3 K2 Sm1 124.64(13) 3_575 .
O11 K2 Sm1 117.54(9) 3_575 .
O13 Sm1 O4 86.41(15) . .
O13 Sm1 O1 145.43(15) . .
O4 Sm1 O1 84.52(15) . .
O13 Sm1 O7 84.20(16) . .
O4 Sm1 O7 146.70(17) . .
O1 Sm1 O7 85.34(16) . .
O13 Sm1 O10 78.31(14) . .
O4 Sm1 O10 96.88(14) . .
O1 Sm1 O10 135.89(14) . .
O7 Sm1 O10 112.27(17) . .
O13 Sm1 O8 127.38(17) . .
O4 Sm1 O8 139.73(16) . .
O1 Sm1 O8 77.50(17) . .
O7 Sm1 O8 67.55(18) . .
O10 Sm1 O8 73.39(16) . .
O13 Sm1 O5 70.58(14) . .
O4 Sm1 O5 67.38(13) . .
O1 Sm1 O5 75.14(15) . .
O7 Sm1 O5 79.37(17) . .
O10 Sm1 O5 145.58(13) . .
O8 Sm1 O5 138.32(14) . .
O13 Sm1 O11 131.33(14) . .
O4 Sm1 O11 69.16(13) . .
O1 Sm1 O11 75.31(14) . .
O7 Sm1 O11 137.57(15) . .
O10 Sm1 O11 64.45(13) . .
O8 Sm1 O11 71.52(16) . .
O5 Sm1 O11 128.94(14) . .
O13 Sm1 K1 130.21(12) . .
O4 Sm1 K1 44.05(10) . .
O1 Sm1 K1 47.12(11) . .
O7 Sm1 K1 132.21(12) . .
O10 Sm1 K1 107.26(10) . .
O8 Sm1 K1 100.50(14) . .
O5 Sm1 K1 83.06(11) . .
O11 Sm1 K1 46.65(10) . .
O13 Sm1 K1 43.14(11) . 4_676
O4 Sm1 K1 115.25(9) . 4_676
O1 Sm1 K1 113.59(11) . 4_676
O7 Sm1 K1 42.85(12) . 4_676
O10 Sm1 K1 105.57(10) . 4_676
O8 Sm1 K1 104.97(14) . 4_676
O5 Sm1 K1 60.03(10) . 4_676
O11 Sm1 K1 169.90(9) . 4_676
K1 Sm1 K1 142.94(3) . 4_676
O13 Sm1 K2 93.41(11) . .
O4 Sm1 K2 134.99(10) . .
O1 Sm1 K2 116.24(12) . .
O7 Sm1 K2 77.53(14) . .
O10 Sm1 K2 39.88(10) . .
O8 Sm1 K2 39.13(12) . .
O5 Sm1 K2 153.08(10) . .
O11 Sm1 K2 77.92(10) . .
K1 Sm1 K2 123.02(4) . .
K1 Sm1 K2 93.39(4) 4_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.295(6) .
C1 C2 1.414(7) .
C1 C6 1.422(9) .
C2 C3 1.403(8) .
C2 N1 1.441(8) .
C3 C4 1.355(11) .
C4 C5 1.407(11) .
C5 C6 1.371(9) .
C7 O4 1.292(6) .
C7 C8 1.417(7) .
C7 C12 1.423(7) .
C8 C9 1.398(7) .
C8 N2 1.433(7) .
C9 C10 1.362(9) .
C10 C11 1.375(10) .
C11 C12 1.371(9) .
C13 O7 1.319(7) .
C13 C18 1.392(10) .
C13 C14 1.409(9) .
C14 N3 1.379(9) .
C14 C15 1.454(9) .
C15 C16 1.297(11) .
C16 C17 1.416(12) .
C17 C18 1.394(10) .
C19 O10 1.281(6) .
C19 C20 1.408(8) .
C19 C24 1.417(8) .
C20 N4 1.402(7) .
C20 C21 1.408(9) .
C21 C22 1.341(10) .
C22 C23 1.386(12) .
C23 C24 1.363(10) .
C25 O13 1.297(7) .
C25 C26 1.410(9) .
C25 C30 1.429(8) .
C25 K1 3.478(6) 4_676
C26 C27 1.392(9) .
C26 N5 1.430(9) .
C27 C28 1.347(11) .
C28 C29 1.386(11) .
C29 C30 1.374(9) .
C31 C33 1.36(2) 3_565
C31 C32 1.395(16) .
C31 C33 2.04(2) .
C32 C33 1.21(2) .
C33 C31 1.36(2) 3_565
N1 O2 1.223(7) .
N1 O3 1.223(7) .
N1 K2 3.246(6) 3_575
N2 O6 1.229(6) .
N2 O5 1.231(6) .
N3 O9 1.243(7) .
N3 O8 1.256(7) .
N4 O12 1.239(7) .
N4 O11 1.265(6) .
N4 K1 3.219(5) .
N5 O15 1.225(8) .
N5 O14 1.237(8) .
N5 K2 3.243(7) .
O1 Sm1 2.315(4) .
O1 K1 2.992(5) .
O2 K2 2.706(5) 3_575
O2 K1 2.883(5) .
O3 K2 3.251(7) 3_575
O4 Sm1 2.304(4) .
O4 K1 2.871(4) .
O5 Sm1 2.571(4) .
O6 K2 2.744(5) 2_545
O7 Sm1 2.347(5) .
O7 K1 2.830(5) 4_676
O8 Sm1 2.500(5) .
O8 K2 2.729(6) .
O9 K2 2.950(6) 3_575
O10 Sm1 2.368(4) .
O10 K2 2.797(4) .
O11 Sm1 2.574(4) .
O11 K1 2.944(5) .
O11 K2 3.339(4) 3_575
O12 K1 2.880(6) .
O13 Sm1 2.297(4) .
O13 K1 2.852(5) 4_676
O14 K2 2.888(6) .
O15 K2 3.063(6) .
O15 K1 3.152(6) 4_676
K1 O7 2.830(5) 4_575
K1 O13 2.852(5) 4_575
K1 O15 3.152(6) 4_575
K1 C25 3.478(6) 4_575
K1 Sm1 4.039(2) .
K1 Sm1 4.057(3) 4_575
K2 O2 2.706(5) 3_575
K2 O6 2.744(5) 2
K2 O9 2.950(6) 3_575
K2 N1 3.246(6) 3_575
K2 O3 3.251(7) 3_575
K2 O11 3.339(4) 3_575
K2 Sm1 4.167(2) .
Sm1 K1 4.057(3) 4_676
