#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008934.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_7008934
loop_
_publ_author_name
'Drew, Michael G. B.'
'Iveson, Peter B.'
'Hudson, Michael J.'
'Liljenzin, Jan Olov'
'Spjuth, Lena'
'Cordier, Pierre-Yves'
'Enarsson, Åsa'
'Hill, Clément'
'Madic, Charles'
_publ_section_title
;
 Separation of americium(III) from europium(III) with tridentate
 heterocyclic nitrogen ligands and crystallographic studies of
 complexes formed by 2,2'∶6',2″-terpyridine with the
 lanthanides
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              821
_journal_paper_doi               10.1039/a907077j
_journal_year                    2000
_chemical_formula_sum            'C45 H33 N15 O18'
_chemical_formula_weight         1372.54
_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                100.722(10)
_cell_angle_beta                 106.149(10)
_cell_angle_gamma                95.784(10)
_cell_formula_units_Z            2
_cell_length_a                   10.518(12)
_cell_length_b                   15.595(17)
_cell_length_c                   16.116(17)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    298(2)
_cell_volume                     2462(5)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7591
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.455
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.719
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         7591
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1879
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1627P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                3598
_reflns_number_total             7591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907077j.txt
_cod_data_source_block           2-Sm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008934
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.30021(8) 0.01377(6) 0.20701(6) 0.0506(3) Uani 1 d . . .
N11 N 0.2417(17) -0.1561(9) 0.1533(11) 0.069(4) Uani 1 d U . .
C12 C 0.2159(18) -0.2061(13) 0.2065(13) 0.068(5) Uani 1 d U . .
H12 H 0.2290 -0.1799 0.2657 0.081 Uiso 1 calc R . .
C13 C 0.170(2) -0.2974(13) 0.1767(15) 0.075(5) Uani 1 d U . .
H13 H 0.1526 -0.3307 0.2158 0.090 Uiso 1 calc R . .
C14 C 0.150(2) -0.3367(15) 0.0912(17) 0.089(6) Uani 1 d U . .
H14 H 0.1216 -0.3974 0.0712 0.107 Uiso 1 calc R . .
C15 C 0.1719(18) -0.2861(11) 0.0350(14) 0.064(5) Uani 1 d U . .
H15 H 0.1565 -0.3115 -0.0246 0.077 Uiso 1 calc R . .
C16 C 0.2174(17) -0.1967(12) 0.0672(14) 0.065(5) Uani 1 d U . .
N21 N 0.2965(13) -0.0513(9) 0.0485(9) 0.050(3) Uani 1 d . . .
C22 C 0.2369(15) -0.1378(13) 0.0057(12) 0.061(5) Uani 1 d . . .
C23 C 0.2064(17) -0.1662(12) -0.0844(12) 0.058(5) Uani 1 d . . .
H23 H 0.1701 -0.2252 -0.1104 0.070 Uiso 1 calc R . .
C24 C 0.2270(19) -0.1118(14) -0.1359(13) 0.075(6) Uani 1 d . . .
H24 H 0.1988 -0.1305 -0.1973 0.090 Uiso 1 calc R . .
C25 C 0.2903(19) -0.0287(13) -0.0956(11) 0.065(5) Uani 1 d . . .
H25 H 0.3094 0.0096 -0.1300 0.078 Uiso 1 calc R . .
C26 C 0.3282(15) 0.0016(11) -0.0036(11) 0.052(4) Uani 1 d . . .
N31 N 0.4120(14) 0.1195(9) 0.1303(9) 0.056(4) Uani 1 d . . .
C32 C 0.3942(14) 0.0924(10) 0.0386(12) 0.049(4) Uani 1 d . . .
C33 C 0.4470(16) 0.1500(10) -0.0032(11) 0.053(4) Uani 1 d . . .
H33 H 0.4440 0.1305 -0.0620 0.064 Uiso 1 calc R . .
C34 C 0.5015(19) 0.2317(13) 0.0385(12) 0.067(5) Uani 1 d . . .
H34 H 0.5323 0.2700 0.0079 0.080 Uiso 1 calc R . .
C35 C 0.5141(19) 0.2621(14) 0.1281(15) 0.075(6) Uani 1 d . . .
H35 H 0.5507 0.3201 0.1584 0.089 Uiso 1 calc R . .
C36 C 0.4690(18) 0.2009(12) 0.1680(13) 0.062(5) Uani 1 d . . .
H36 H 0.4800 0.2191 0.2282 0.074 Uiso 1 calc R . .
N41 N 0.0519(14) -0.0467(9) 0.1800(9) 0.056(4) Uani 1 d . . .
C42 C -0.0200(17) -0.0992(13) 0.1009(12) 0.067(5) Uani 1 d . . .
H42 H 0.0041 -0.0908 0.0513 0.080 Uiso 1 calc R . .
C43 C -0.1264(18) -0.1643(13) 0.0882(13) 0.063(5) Uani 1 d . . .
H43 H -0.1697 -0.2005 0.0325 0.076 Uiso 1 calc R . .
C44 C -0.1666(19) -0.1742(14) 0.1607(14) 0.078(6) Uani 1 d . . .
H44 H -0.2379 -0.2175 0.1553 0.093 Uiso 1 calc R . .
C45 C -0.0993(19) -0.1187(15) 0.2410(14) 0.079(6) Uani 1 d . . .
H45 H -0.1266 -0.1240 0.2902 0.094 Uiso 1 calc R . .
C46 C 0.0090(18) -0.0547(12) 0.2507(13) 0.065(5) Uani 1 d . . .
N51 N 0.2107(13) 0.0382(10) 0.3446(9) 0.056(4) Uani 1 d . . .
C53 C 0.016(2) 0.0384(13) 0.3958(14) 0.073(6) Uani 1 d . . .
H53 H -0.0739 0.0179 0.3862 0.087 Uiso 1 calc R . .
C52 C 0.0805(14) 0.0082(11) 0.3353(10) 0.047(4) Uani 1 d . . .
C54 C 0.091(2) 0.1005(15) 0.4717(14) 0.074(6) Uani 1 d . . .
H54 H 0.0505 0.1211 0.5145 0.089 Uiso 1 calc R . .
C55 C 0.226(3) 0.1328(13) 0.4848(13) 0.085(7) Uani 1 d . . .
H55 H 0.2764 0.1754 0.5349 0.102 Uiso 1 calc R . .
C56 C 0.280(2) 0.0987(13) 0.4207(12) 0.068(5) Uani 1 d . . .
N61 N 0.4652(15) 0.1189(10) 0.3568(10) 0.064(4) Uani 1 d . . .
C62 C 0.4288(17) 0.1235(11) 0.4319(12) 0.055(4) Uani 1 d . . .
C63 C 0.520(2) 0.1547(15) 0.5151(13) 0.082(6) Uani 1 d . . .
H63 H 0.4930 0.1608 0.5657 0.099 Uiso 1 calc R . .
C66 C 0.649(3) 0.1758(17) 0.5208(15) 0.101(9) Uani 1 d . . .
H66 H 0.7112 0.1946 0.5768 0.122 Uiso 1 calc R . .
C64 C 0.6912(19) 0.1715(14) 0.4520(16) 0.086(7) Uani 1 d . . .
H64 H 0.7816 0.1868 0.4580 0.103 Uiso 1 calc R . .
C65 C 0.5954(19) 0.1428(12) 0.3688(13) 0.069(5) Uani 1 d . . .
H65 H 0.6241 0.1402 0.3188 0.083 Uiso 1 calc R . .
O11 O 0.2113(13) 0.1553(8) 0.2272(8) 0.063(3) Uani 1 d . . .
N13 N 0.1455(15) 0.1515(11) 0.1474(11) 0.062(4) Uani 1 d . . .
O12 O 0.1360(13) 0.0812(8) 0.0937(8) 0.065(3) Uani 1 d . . .
O14 O 0.0982(14) 0.2168(10) 0.1266(10) 0.085(4) Uani 1 d . . .
O21 O 0.4414(12) -0.0662(9) 0.3144(8) 0.068(3) Uani 1 d . . .
N23 N 0.5442(16) -0.0596(10) 0.2892(10) 0.063(4) Uani 1 d . . .
O22 O 0.5244(12) -0.0281(9) 0.2191(8) 0.070(3) Uani 1 d . . .
O24 O 0.6487(14) -0.0836(12) 0.3238(11) 0.100(5) Uani 1 d . . .
Sm2 Sm 0.32036(8) 0.43202(6) 0.70307(6) 0.0514(3) Uani 1 d . . .
N71 N 0.5478(14) 0.4995(10) 0.8171(10) 0.059(4) Uani 1 d . . .
C72 C 0.5618(17) 0.5315(12) 0.9044(11) 0.059(4) Uani 1 d . . .
H72 H 0.4867 0.5220 0.9232 0.071 Uiso 1 calc R . .
C73 C 0.6761(18) 0.5757(13) 0.9655(14) 0.079(6) Uani 1 d . . .
H73 H 0.6798 0.5971 1.0241 0.094 Uiso 1 calc R . .
C74 C 0.7862(19) 0.5878(12) 0.9374(14) 0.070(5) Uani 1 d . . .
H74 H 0.8664 0.6178 0.9787 0.084 Uiso 1 calc R . .
C75 C 0.7848(18) 0.5582(14) 0.8522(12) 0.066(5) Uani 1 d . . .
H75 H 0.8604 0.5683 0.8340 0.079 Uiso 1 calc R . .
C76 C 0.6651(17) 0.5127(12) 0.7951(11) 0.062(5) Uani 1 d . . .
N81 N 0.5239(15) 0.4450(9) 0.6428(10) 0.059(4) Uani 1 d . . .
C82 C 0.6500(18) 0.4700(14) 0.6992(15) 0.074(6) Uani 1 d . . .
C83 C 0.7659(19) 0.4589(13) 0.6717(15) 0.069(6) Uani 1 d . . .
H83 H 0.8516 0.4766 0.7117 0.083 Uiso 1 calc R . .
C84 C 0.747(2) 0.4218(15) 0.5854(15) 0.085(6) Uani 1 d . . .
H84 H 0.8213 0.4129 0.5662 0.102 Uiso 1 calc R . .
C85 C 0.621(2) 0.3972(11) 0.5258(14) 0.068(5) Uani 1 d . . .
H85 H 0.6095 0.3740 0.4662 0.081 Uiso 1 calc R . .
C86 C 0.512(2) 0.4079(13) 0.5569(13) 0.066(5) Uani 1 d . . .
N91 N 0.2699(15) 0.3911(11) 0.5344(10) 0.068(4) Uani 1 d . . .
C92 C 0.370(2) 0.3816(12) 0.4950(13) 0.065(5) Uani 1 d . . .
C93 C 0.340(3) 0.3518(13) 0.4039(13) 0.079(7) Uani 1 d . . .
H93 H 0.4075 0.3448 0.3774 0.094 Uiso 1 calc R . .
C94 C 0.205(3) 0.3325(13) 0.3536(14) 0.082(6) Uani 1 d . . .
H94 H 0.1828 0.3117 0.2926 0.099 Uiso 1 calc R . .
C95 C 0.1064(19) 0.3431(13) 0.3901(13) 0.070(5) Uani 1 d . . .
H95 H 0.0166 0.3297 0.3564 0.084 Uiso 1 calc R . .
C96 C 0.145(2) 0.3743(14) 0.4789(13) 0.072(5) Uani 1 d . . .
H96 H 0.0767 0.3853 0.5041 0.086 Uiso 1 calc R . .
O31 O 0.4593(12) 0.3077(8) 0.7162(8) 0.063(3) Uani 1 d . . .
N33 N 0.4432(14) 0.2963(11) 0.7879(13) 0.069(4) Uani 1 d . . .
O32 O 0.3694(12) 0.3457(8) 0.8210(8) 0.059(3) Uani 1 d . . .
O34 O 0.4922(16) 0.2431(11) 0.8295(12) 0.099(5) Uani 1 d . . .
O41 O 0.1754(13) 0.2746(9) 0.6456(8) 0.071(4) Uani 1 d . . .
N43 N 0.0652(17) 0.2965(14) 0.6482(12) 0.077(5) Uani 1 d . . .
O44 O -0.0345(13) 0.2445(11) 0.6265(11) 0.101(5) Uani 1 d . . .
O42 O 0.0694(12) 0.3801(11) 0.6754(11) 0.087(4) Uani 1 d . . .
O61 O 0.2595(12) 0.5135(12) 0.8217(10) 0.099(5) Uani 1 d . . .
N63 N 0.1605(16) 0.5371(12) 0.8359(11) 0.074(5) Uani 1 d . . .
O62 O 0.0917(15) 0.5107(17) 0.8748(10) 0.160(11) Uani 1 d . . .
O64 O 0.121(3) 0.6041(14) 0.8179(12) 0.148(9) Uani 1 d . . .
O51 O 0.3750(12) 0.5843(8) 0.6814(9) 0.070(3) Uani 1 d U . .
O52 O 0.1639(12) 0.5355(9) 0.6338(10) 0.080(4) Uani 1 d U . .
O54 O 0.2335(16) 0.6716(11) 0.6412(12) 0.105(5) Uani 1 d U . .
N53 N 0.2654(16) 0.6003(9) 0.6665(14) 0.083(4) Uani 1 d U . .
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
_geom_angle_publ_flag
O22 Sm1 O11 135.3(4) . . ?
O22 Sm1 O21 49.6(4) . . ?
O11 Sm1 O21 133.3(4) . . ?
O22 Sm1 N21 74.3(4) . . ?
O11 Sm1 N21 114.9(4) . . ?
O21 Sm1 N21 110.3(4) . . ?
O22 Sm1 N41 144.2(4) . . ?
O11 Sm1 N41 80.4(4) . . ?
O21 Sm1 N41 107.8(4) . . ?
N21 Sm1 N41 94.3(4) . . ?
O22 Sm1 N11 78.3(5) . . ?
O11 Sm1 N11 146.0(5) . . ?
O21 Sm1 N11 67.5(5) . . ?
N21 Sm1 N11 63.1(4) . . ?
N41 Sm1 N11 66.4(5) . . ?
O22 Sm1 O12 133.8(4) . . ?
O11 Sm1 O12 49.5(4) . . ?
O21 Sm1 O12 173.9(4) . . ?
N21 Sm1 O12 68.8(4) . . ?
N41 Sm1 O12 66.6(4) . . ?
N11 Sm1 O12 107.3(5) . . ?
O22 Sm1 N31 74.9(4) . . ?
O11 Sm1 N31 71.9(4) . . ?
O21 Sm1 N31 120.9(4) . . ?
N21 Sm1 N31 63.9(4) . . ?
N41 Sm1 N31 130.8(4) . . ?
N11 Sm1 N31 125.2(4) . . ?
O12 Sm1 N31 64.4(4) . . ?
O22 Sm1 N51 121.0(4) . . ?
O11 Sm1 N51 68.2(4) . . ?
O21 Sm1 N51 75.1(4) . . ?
N21 Sm1 N51 156.8(4) . . ?
N41 Sm1 N51 63.0(4) . . ?
N11 Sm1 N51 100.8(4) . . ?
O12 Sm1 N51 103.4(4) . . ?
N31 Sm1 N51 134.0(4) . . ?
O22 Sm1 N61 74.5(4) . . ?
O11 Sm1 N61 73.1(4) . . ?
O21 Sm1 N61 65.0(4) . . ?
N21 Sm1 N61 139.8(4) . . ?
N41 Sm1 N61 125.7(5) . . ?
N11 Sm1 N61 132.3(5) . . ?
O12 Sm1 N61 119.8(4) . . ?
N31 Sm1 N61 84.1(4) . . ?
N51 Sm1 N61 63.3(4) . . ?
C12 N11 C16 116.8(16) . . ?
C12 N11 Sm1 120.7(13) . . ?
C16 N11 Sm1 121.8(11) . . ?
N11 C12 C13 122.1(19) . . ?
C14 C13 C12 120.0(19) . . ?
C13 C14 C15 119(2) . . ?
C14 C15 C16 119(2) . . ?
N11 C16 C15 123.0(18) . . ?
N11 C16 C22 116.3(16) . . ?
C15 C16 C22 120.6(19) . . ?
C26 N21 C22 116.1(14) . . ?
C26 N21 Sm1 121.0(11) . . ?
C22 N21 Sm1 121.6(11) . . ?
C23 C22 N21 121.5(17) . . ?
C23 C22 C16 124.2(18) . . ?
N21 C22 C16 114.2(16) . . ?
C24 C23 C22 122.0(18) . . ?
C23 C24 C25 117.6(19) . . ?
C24 C25 C26 121.9(18) . . ?
N21 C26 C25 120.6(16) . . ?
N21 C26 C32 118.2(15) . . ?
C25 C26 C32 121.1(16) . . ?
C36 N31 C32 116.5(14) . . ?
C36 N31 Sm1 124.2(11) . . ?
C32 N31 Sm1 118.6(10) . . ?
C33 C32 N31 118.8(14) . . ?
C33 C32 C26 124.6(16) . . ?
N31 C32 C26 116.4(14) . . ?
C34 C33 C32 121.2(16) . . ?
C33 C34 C35 121.1(16) . . ?
C36 C35 C34 115.3(19) . . ?
N31 C36 C35 126.7(19) . . ?
C42 N41 C46 117.0(15) . . ?
C42 N41 Sm1 119.5(11) . . ?
C46 N41 Sm1 118.9(12) . . ?
N41 C42 C43 124.7(17) . . ?
C42 C43 C44 117.9(18) . . ?
C45 C44 C43 118.4(16) . . ?
C44 C45 C46 121.6(17) . . ?
N41 C46 C45 120.2(17) . . ?
N41 C46 C52 116.8(15) . . ?
C45 C46 C52 123.0(17) . . ?
C52 N51 C56 116.6(15) . . ?
C52 N51 Sm1 120.3(10) . . ?
C56 N51 Sm1 121.1(11) . . ?
C52 C53 C54 117.6(16) . . ?
N51 C52 C53 123.6(16) . . ?
N51 C52 C46 114.4(14) . . ?
C53 C52 C46 121.8(14) . . ?
C53 C54 C55 120.9(16) . . ?
C56 C55 C54 117(2) . . ?
C55 C56 N51 124.4(19) . . ?
C55 C56 C62 121.1(18) . . ?
N51 C56 C62 114.4(16) . . ?
C65 N61 C62 115.8(15) . . ?
C65 N61 Sm1 122.6(12) . . ?
C62 N61 Sm1 117.8(11) . . ?
N61 C62 C63 121.9(17) . . ?
N61 C62 C56 117.2(15) . . ?
C63 C62 C56 120.7(17) . . ?
C66 C63 C62 118(2) . . ?
C64 C66 C63 123(2) . . ?
C66 C64 C65 117(2) . . ?
N61 C65 C64 123.6(19) . . ?
N13 O11 Sm1 99.3(10) . . ?
O14 N13 O12 123.8(17) . . ?
O14 N13 O11 119.9(16) . . ?
O12 N13 O11 116.3(15) . . ?
N13 O12 Sm1 94.4(10) . . ?
N23 O21 Sm1 97.4(10) . . ?
O24 N23 O21 124.7(17) . . ?
O24 N23 O22 123.2(16) . . ?
O21 N23 O22 112.1(15) . . ?
N23 O22 Sm1 100.2(10) . . ?
O61 Sm2 O32 75.0(5) . . ?
O61 Sm2 O51 80.9(5) . . ?
O32 Sm2 O51 140.2(4) . . ?
O61 Sm2 O31 124.4(5) . . ?
O32 Sm2 O31 51.0(4) . . ?
O51 Sm2 O31 131.1(4) . . ?
O61 Sm2 N71 77.4(4) . . ?
O32 Sm2 N71 70.4(4) . . ?
O51 Sm2 N71 73.7(5) . . ?
O31 Sm2 N71 73.1(4) . . ?
O61 Sm2 N91 145.0(5) . . ?
O32 Sm2 N91 133.5(5) . . ?
O51 Sm2 N91 82.5(5) . . ?
O31 Sm2 N91 89.5(5) . . ?
N71 Sm2 N91 126.5(5) . . ?
O61 Sm2 O42 72.7(5) . . ?
O32 Sm2 O42 88.2(5) . . ?
O51 Sm2 O42 114.4(5) . . ?
O31 Sm2 O42 113.1(5) . . ?
N71 Sm2 O42 146.9(5) . . ?
N91 Sm2 O42 86.6(5) . . ?
O61 Sm2 N81 135.6(5) . . ?
O32 Sm2 N81 108.4(4) . . ?
O51 Sm2 N81 68.9(4) . . ?
O31 Sm2 N81 64.6(4) . . ?
N71 Sm2 N81 63.6(5) . . ?
N91 Sm2 N81 63.3(5) . . ?
O42 Sm2 N81 149.4(5) . . ?
O61 Sm2 O52 74.4(6) . . ?
O32 Sm2 O52 144.4(4) . . ?
O51 Sm2 O52 49.7(4) . . ?
O31 Sm2 O52 160.7(4) . . ?
N71 Sm2 O52 119.4(5) . . ?
N91 Sm2 O52 71.3(5) . . ?
O42 Sm2 O52 65.4(5) . . ?
N81 Sm2 O52 106.2(5) . . ?
O61 Sm2 O41 110.2(5) . . ?
O32 Sm2 O41 69.8(4) . . ?
O51 Sm2 O41 149.6(5) . . ?
O31 Sm2 O41 66.7(4) . . ?
N71 Sm2 O41 135.5(5) . . ?
N91 Sm2 O41 72.4(4) . . ?
O42 Sm2 O41 48.6(4) . . ?
N81 Sm2 O41 112.3(4) . . ?
O52 Sm2 O41 104.6(4) . . ?
C72 N71 C76 114.0(14) . . ?
C72 N71 Sm2 122.5(11) . . ?
C76 N71 Sm2 123.4(11) . . ?
C73 C72 N71 125.0(19) . . ?
C72 C73 C74 117(2) . . ?
C75 C74 C73 123.3(19) . . ?
C74 C75 C76 115.7(18) . . ?
C75 C76 N71 124.9(17) . . ?
C75 C76 C82 121.9(17) . . ?
N71 C76 C82 113.2(14) . . ?
C82 N81 C86 116.8(16) . . ?
C82 N81 Sm2 120.5(12) . . ?
C86 N81 Sm2 121.0(12) . . ?
N81 C82 C83 123(2) . . ?
N81 C82 C76 117.3(16) . . ?
C83 C82 C76 120.1(18) . . ?
C84 C83 C82 118(2) . . ?
C83 C84 C85 121(2) . . ?
C84 C85 C86 118(2) . . ?
N81 C86 C85 123.1(19) . . ?
N81 C86 C92 115.8(16) . . ?
C85 C86 C92 121.1(18) . . ?
C96 N91 C92 115.6(17) . . ?
C96 N91 Sm2 122.3(12) . . ?
C92 N91 Sm2 122.0(13) . . ?
N91 C92 C93 121(2) . . ?
N91 C92 C86 115.6(17) . . ?
C93 C92 C86 123.2(18) . . ?
C92 C93 C94 118(2) . . ?
C95 C94 C93 122.2(19) . . ?
C94 C95 C96 116.3(18) . . ?
N91 C96 C95 126.9(19) . . ?
N33 O31 Sm2 95.4(9) . . ?
O34 N33 O32 117.4(18) . . ?
O34 N33 O31 125.7(16) . . ?
O32 N33 O31 116.9(15) . . ?
N33 O32 Sm2 96.6(10) . . ?
N43 O41 Sm2 97.9(12) . . ?
O44 N43 O41 122(2) . . ?
O42 N43 O44 123.2(18) . . ?
O41 N43 O42 114.5(15) . . ?
N43 O44 Sm2 99.0(10) . . ?
N63 O61 Sm2 138.5(12) . . ?
O62 N63 O61 131(2) . . ?
O62 N63 O64 105.5(19) . . ?
O61 N63 O64 123(2) . . ?
N53 O51 Sm2 96.4(10) . . ?
N53 O52 Sm2 88.4(9) . . ?
O51 N53 O54 122.4(17) . . ?
O51 N53 O52 119.4(14) . . ?
O54 N53 O52 110.9(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O22 2.475(13) . ?
Sm1 O11 2.483(12) . ?
Sm1 O21 2.550(12) . ?
Sm1 N21 2.555(13) . ?
Sm1 N41 2.572(14) . ?
Sm1 N11 2.583(15) . ?
Sm1 O12 2.598(13) . ?
Sm1 N31 2.609(13) . ?
Sm1 N51 2.621(13) . ?
Sm1 N61 2.675(15) . ?
N11 C12 1.32(2) . ?
N11 C16 1.35(2) . ?
C12 C13 1.40(3) . ?
C13 C14 1.35(3) . ?
C14 C15 1.36(3) . ?
C15 C16 1.38(3) . ?
C16 C22 1.51(3) . ?
N21 C26 1.36(2) . ?
N21 C22 1.39(2) . ?
C22 C23 1.37(2) . ?
C23 C24 1.33(3) . ?
C24 C25 1.35(3) . ?
C25 C26 1.40(2) . ?
C26 C32 1.46(2) . ?
N31 C36 1.30(2) . ?
N31 C32 1.41(2) . ?
C32 C33 1.38(2) . ?
C33 C34 1.31(2) . ?
C34 C35 1.40(3) . ?
C35 C36 1.36(2) . ?
N41 C42 1.35(2) . ?
N41 C46 1.36(2) . ?
C42 C43 1.38(2) . ?
C43 C44 1.38(3) . ?
C44 C45 1.37(3) . ?
C45 C46 1.39(2) . ?
C46 C52 1.47(2) . ?
N51 C52 1.359(19) . ?
N51 C56 1.36(2) . ?
C53 C52 1.37(2) . ?
C53 C54 1.39(3) . ?
C54 C55 1.41(3) . ?
C55 C56 1.36(3) . ?
C56 C62 1.52(3) . ?
N61 C65 1.33(2) . ?
N61 C62 1.36(2) . ?
C62 C63 1.38(2) . ?
C63 C66 1.33(3) . ?
C66 C64 1.30(3) . ?
C64 C65 1.40(3) . ?
O11 N13 1.267(19) . ?
N13 O14 1.239(19) . ?
N13 O12 1.240(18) . ?
O21 N23 1.258(18) . ?
N23 O24 1.216(19) . ?
N23 O22 1.287(19) . ?
Sm2 O61 2.370(14) . ?
Sm2 O32 2.497(12) . ?
Sm2 O51 2.497(13) . ?
Sm2 O31 2.547(13) . ?
Sm2 N71 2.556(14) . ?
Sm2 N91 2.561(16) . ?
Sm2 O42 2.570(13) . ?
Sm2 N81 2.590(13) . ?
Sm2 O52 2.596(13) . ?
Sm2 O41 2.613(13) . ?
N71 C72 1.36(2) . ?
N71 C76 1.38(2) . ?
C72 C73 1.35(2) . ?
C73 C74 1.36(3) . ?
C74 C75 1.36(3) . ?
C75 C76 1.37(2) . ?
C76 C82 1.52(3) . ?
N81 C82 1.35(2) . ?
N81 C86 1.36(2) . ?
C82 C83 1.42(2) . ?
C83 C84 1.35(3) . ?
C84 C85 1.37(3) . ?
C85 C86 1.39(2) . ?
C86 C92 1.51(3) . ?
N91 C96 1.34(2) . ?
N91 C92 1.38(2) . ?
C92 C93 1.39(3) . ?
C93 C94 1.40(3) . ?
C94 C95 1.34(3) . ?
C95 C96 1.35(3) . ?
O31 N33 1.25(2) . ?
N33 O34 1.23(2) . ?
N33 O32 1.296(18) . ?
O41 N43 1.251(19) . ?
N43 O44 1.183(19) . ?
N43 O42 1.29(2) . ?
O61 N63 1.204(17) . ?
N63 O62 1.173(18) . ?
N63 O64 1.22(2) . ?
O51 N53 1.173(17) . ?
O52 N53 1.308(19) . ?
O54 N53 1.30(2) . ?
