#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:13:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179403 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/00/4330082.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_4330082
loop_
_publ_author_name
'Elena Chelebaeva'
'Jérôme Long'
'Joulia Larionova'
'Rute A. S. Ferreira'
'Luis D. Carlos'
'Filipe A. Almeida Paz'
'José B. R. Gomes'
'Alexander Trifonov'
'Christian Guérin'
'Yannick Guari'
_publ_contact_author_address
; Institut Charles Gerhardt Montpellier
  UMR 5253
  CNRS-UM2-ENSCM-UM1
  Chimie Moleculaire et Organisation du Solide
  Universite Montpellier II
  Place E. Bataillon
  34095 Montpellier cedex 5
  France
;
_publ_contact_author_email       joulia@univ-montp2.fr
_publ_contact_author_name        'Professor Joulia Larionova'
_publ_section_title
;
 Bifunctional Mixed-Lanthanide Cyano-Bridged Coordination Polymers
 Ln0.5Ln'0.5(H2O)5[W(CN)8] (Ln/Ln' = Eu3+/Tb3+, Eu3+/Gd3+, Tb3+/Sm3+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9005
_journal_page_last               9016
_journal_paper_doi               10.1021/ic301144j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C16 H20 N16 O10 Sm Tb W2'
_chemical_formula_sum            'C16 H20 N16 O10 Sm Tb W2'
_chemical_formula_weight         1273.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '26 January 2012'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.92020(10)
_cell_length_b                   10.92020(10)
_cell_length_c                   7.16970(10)
_cell_measurement_temperature    173(2)
_cell_volume                     854.992(16)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27331
_diffrn_reflns_theta_full        34.81
_diffrn_reflns_theta_max         34.81
_diffrn_reflns_theta_min         3.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.507
_exptl_absorpt_correction_T_max  0.5267
_exptl_absorpt_correction_T_min  0.3911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_description       Prism
_exptl_crystal_F_000             583
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0129
_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)+(0.0155P)²+0.2067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0295
_reflns_number_gt                974
_reflns_number_total             1055
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic301144j_si_002_3.cif
_cod_data_source_block           III-CCDC_753635
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4330082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, 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 0.2500 0.2500 0.75835(3) 0.00927(4) Uani 0.50 8 d SP
Tb1 Tb 0.2500 0.2500 0.75835(3) 0.00927(4) Uani 0.50 8 d SP
W1 W 0.2500 0.7500 0.5000 0.00868(4) Uani 1 8 d S
O1W O 0.2500 0.2500 0.4053(5) 0.0325(9) Uani 1 8 d S
O2W O 0.1403(5) 0.3597(5) 1.0003(11) 0.0398(18) Uani 0.40 2 d SP
O3W O 0.1326(4) 0.4013(4) 0.9434(7) 0.0226(12) Uani 0.30 1 d P
N1 N 0.2797(3) 0.4629(3) 0.6354(4) 0.0274(9) Uani 0.50 1 d P
C1 C 0.2747(3) 0.5638(3) 0.5905(4) 0.0177(8) Uani 0.50 1 d P
N2 N 0.2034(3) 0.9310(3) 0.1373(4) 0.0348(8) Uani 0.50 1 d P
C2 C 0.2228(3) 0.8680(3) 0.2627(4) 0.0196(7) Uani 0.50 1 d P
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'
W W -0.8490 6.8722 '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
O2W Sm1 O2W 59.2(2) 4 2
O2W Sm1 O2W 59.2(2) 4 .
O2W Sm1 O2W 88.7(4) 2 .
O2W Sm1 O2W 88.7(4) 4 3
O2W Sm1 O2W 59.2(2) 2 3
O2W Sm1 O2W 59.2(2) . 3
O2W Sm1 O3W 14.38(17) 4 14_655
O2W Sm1 O3W 71.98(15) 2 14_655
O2W Sm1 O3W 62.80(11) . 14_655
O2W Sm1 O3W 101.7(2) 3 14_655
O2W Sm1 O3W 14.38(17) 4 4
O2W Sm1 O3W 62.80(11) 2 4
O2W Sm1 O3W 71.98(15) . 4
O2W Sm1 O3W 101.7(2) 3 4
O3W Sm1 O3W 12.14(19) 14_655 4
O2W Sm1 O3W 62.80(11) 4 16
O2W Sm1 O3W 14.38(17) 2 16
O2W Sm1 O3W 101.7(2) . 16
O2W Sm1 O3W 71.98(15) 3 16
O3W Sm1 O3W 73.32(10) 14_655 16
O3W Sm1 O3W 62.3(2) 4 16
O2W Sm1 O3W 71.98(15) 4 2
O2W Sm1 O3W 14.38(17) 2 2
O2W Sm1 O3W 101.7(2) . 2
O2W Sm1 O3W 62.80(11) 3 2
O3W Sm1 O3W 83.69(19) 14_655 2
O3W Sm1 O3W 73.32(10) 4 2
O3W Sm1 O3W 12.14(19) 16 2
O2W Sm1 O3W 62.80(11) 4 .
O2W Sm1 O3W 101.7(2) 2 .
O2W Sm1 O3W 14.38(17) . .
O2W Sm1 O3W 71.98(15) 3 .
O3W Sm1 O3W 62.3(2) 14_655 .
O3W Sm1 O3W 73.32(10) 4 .
O3W Sm1 O3W 113.8(2) 16 .
O3W Sm1 O3W 115.2(2) 2 .
O2W Sm1 O3W 101.7(2) 4 13_565
O2W Sm1 O3W 62.80(11) 2 13_565
O2W Sm1 O3W 71.98(15) . 13_565
O2W Sm1 O3W 14.38(17) 3 13_565
O3W Sm1 O3W 115.2(2) 14_655 13_565
O3W Sm1 O3W 113.8(2) 4 13_565
O3W Sm1 O3W 73.32(10) 16 13_565
O3W Sm1 O3W 62.3(2) 2 13_565
O3W Sm1 O3W 83.69(19) . 13_565
O2W Sm1 O3W 101.7(2) 4 3
O2W Sm1 O3W 71.98(15) 2 3
O2W Sm1 O3W 62.80(11) . 3
O2W Sm1 O3W 14.38(17) 3 3
O3W Sm1 O3W 113.8(2) 14_655 3
O3W Sm1 O3W 115.2(2) 4 3
O3W Sm1 O3W 83.69(19) 16 3
O3W Sm1 O3W 73.32(10) 2 3
O3W Sm1 O3W 73.32(10) . 3
O3W Sm1 O3W 12.14(19) 13_565 3
O2W Sm1 O3W 71.98(15) 4 15_665
O2W Sm1 O3W 101.7(2) 2 15_665
O2W Sm1 O3W 14.38(17) . 15_665
O2W Sm1 O3W 62.80(11) 3 15_665
O3W Sm1 O3W 73.32(10) 14_655 15_665
O3W Sm1 O3W 83.69(19) 4 15_665
O3W Sm1 O3W 115.2(2) 16 15_665
O3W Sm1 O3W 113.8(2) 2 15_665
O3W Sm1 O3W 12.14(19) . 15_665
O3W Sm1 O3W 73.32(10) 13_565 15_665
O3W Sm1 O3W 62.3(2) 3 15_665
O2W Sm1 N1 140.67(10) 4 2
O2W Sm1 N1 81.79(14) 2 2
O2W Sm1 N1 130.22(8) . 2
O2W Sm1 N1 74.29(16) 3 2
O3W Sm1 N1 150.91(12) 14_655 2
O3W Sm1 N1 138.99(12) 4 2
O3W Sm1 N1 78.15(12) 16 2
O3W Sm1 N1 68.70(12) 2 2
O3W Sm1 N1 137.72(12) . 2
O3W Sm1 N1 60.19(12) 13_565 2
O3W Sm1 N1 67.80(13) 3 2
O3W Sm1 N1 125.59(12) 15_665 2
O2W Sm1 N1 130.22(8) 4 13_565
O2W Sm1 N1 74.29(16) 2 13_565
O2W Sm1 N1 140.67(10) . 13_565
O2W Sm1 N1 81.79(14) 3 13_565
O3W Sm1 N1 137.73(12) 14_655 13_565
O3W Sm1 N1 125.59(12) 4 13_565
O3W Sm1 N1 67.80(13) 16 13_565
O3W Sm1 N1 60.19(12) 2 13_565
O3W Sm1 N1 150.91(12) . 13_565
O3W Sm1 N1 68.70(12) 13_565 13_565
O3W Sm1 N1 78.15(12) 3 13_565
O3W Sm1 N1 138.99(12) 15_665 13_565
N1 Sm1 N1 14.86(15) 2 13_565
O2W Sm1 N1 74.29(16) 4 16
O2W Sm1 N1 81.79(14) 2 16
O2W Sm1 N1 130.22(8) . 16
O2W Sm1 N1 140.67(10) 3 16
O3W Sm1 N1 67.80(13) 14_655 16
O3W Sm1 N1 60.19(12) 4 16
O3W Sm1 N1 68.70(12) 16 16
O3W Sm1 N1 78.15(12) 2 16
O3W Sm1 N1 125.59(12) . 16
O3W Sm1 N1 138.99(12) 13_565 16
O3W Sm1 N1 150.91(12) 3 16
O3W Sm1 N1 137.72(12) 15_665 16
N1 Sm1 N1 96.68(15) 2 16
N1 Sm1 N1 82.90(5) 13_565 16
O2W Sm1 N1 140.67(10) 4 15_665
O2W Sm1 N1 130.22(8) 2 15_665
O2W Sm1 N1 81.79(14) . 15_665
O2W Sm1 N1 74.29(16) 3 15_665
O3W Sm1 N1 138.99(12) 14_655 15_665
O3W Sm1 N1 150.91(12) 4 15_665
O3W Sm1 N1 137.72(12) 16 15_665
O3W Sm1 N1 125.59(12) 2 15_665
O3W Sm1 N1 78.15(12) . 15_665
O3W Sm1 N1 67.80(13) 13_565 15_665
O3W Sm1 N1 60.19(12) 3 15_665
O3W Sm1 N1 68.70(12) 15_665 15_665
N1 Sm1 N1 68.69(15) 2 15_665
N1 Sm1 N1 82.90(5) 13_565 15_665
N1 Sm1 N1 138.84(13) 16 15_665
O2W Sm1 N1 81.79(14) 4 4
O2W Sm1 N1 74.29(16) 2 4
O2W Sm1 N1 140.67(10) . 4
O2W Sm1 N1 130.22(8) 3 4
O3W Sm1 N1 78.15(12) 14_655 4
O3W Sm1 N1 68.70(12) 4 4
O3W Sm1 N1 60.19(12) 16 4
O3W Sm1 N1 67.80(13) 2 4
O3W Sm1 N1 138.99(12) . 4
O3W Sm1 N1 125.59(12) 13_565 4
O3W Sm1 N1 137.73(12) 3 4
O3W Sm1 N1 150.91(12) 15_665 4
N1 Sm1 N1 82.90(4) 2 4
N1 Sm1 N1 68.69(14) 13_565 4
N1 Sm1 N1 14.86(15) 16 4
N1 Sm1 N1 136.01(13) 15_665 4
O2W Sm1 N1 130.22(8) 4 3
O2W Sm1 N1 140.67(10) 2 3
O2W Sm1 N1 74.29(16) . 3
O2W Sm1 N1 81.79(14) 3 3
O3W Sm1 N1 125.59(12) 14_655 3
O3W Sm1 N1 137.72(12) 4 3
O3W Sm1 N1 150.91(12) 16 3
O3W Sm1 N1 138.99(12) 2 3
O3W Sm1 N1 67.80(13) . 3
O3W Sm1 N1 78.15(12) 13_565 3
O3W Sm1 N1 68.70(12) 3 3
O3W Sm1 N1 60.19(12) 15_665 3
N1 Sm1 N1 82.90(5) 2 3
N1 Sm1 N1 96.68(15) 13_565 3
N1 Sm1 N1 136.01(13) 16 3
N1 Sm1 N1 14.86(15) 15_665 3
N1 Sm1 N1 138.84(13) 4 3
O2W Sm1 N1 74.29(16) 4 .
O2W Sm1 N1 130.22(8) 2 .
O2W Sm1 N1 81.79(14) . .
O2W Sm1 N1 140.67(10) 3 .
O3W Sm1 N1 60.19(12) 14_655 .
O3W Sm1 N1 67.80(13) 4 .
O3W Sm1 N1 125.59(12) 16 .
O3W Sm1 N1 137.72(12) 2 .
O3W Sm1 N1 68.70(12) . .
O3W Sm1 N1 150.91(12) 13_565 .
O3W Sm1 N1 138.99(12) 3 .
O3W Sm1 N1 78.15(12) 15_665 .
N1 Sm1 N1 138.84(13) 2 .
N1 Sm1 N1 136.01(13) 13_565 .
N1 Sm1 N1 68.69(14) 16 .
N1 Sm1 N1 96.68(15) 15_665 .
N1 Sm1 N1 82.90(5) 4 .
N1 Sm1 N1 82.90(5) 3 .
O2W Sm1 N1 81.79(14) 4 14_655
O2W Sm1 N1 140.67(10) 2 14_655
O2W Sm1 N1 74.29(16) . 14_655
O2W Sm1 N1 130.22(8) 3 14_655
O3W Sm1 N1 68.70(12) 14_655 14_655
O3W Sm1 N1 78.15(12) 4 14_655
O3W Sm1 N1 138.99(12) 16 14_655
O3W Sm1 N1 150.91(12) 2 14_655
O3W Sm1 N1 60.19(12) . 14_655
O3W Sm1 N1 137.72(12) 13_565 14_655
O3W Sm1 N1 125.59(12) 3 14_655
O3W Sm1 N1 67.80(13) 15_665 14_655
N1 Sm1 N1 136.01(13) 2 14_655
N1 Sm1 N1 138.84(13) 13_565 14_655
N1 Sm1 N1 82.90(5) 16 14_655
N1 Sm1 N1 82.90(4) 15_665 14_655
N1 Sm1 N1 96.68(15) 4 14_655
N1 Sm1 N1 68.69(14) 3 14_655
N1 Sm1 N1 14.86(15) . 14_655
O2W Sm1 O1W 135.66(18) 4 .
O2W Sm1 O1W 135.66(18) 2 .
O2W Sm1 O1W 135.66(18) . .
O2W Sm1 O1W 135.66(18) 3 .
O3W Sm1 O1W 122.39(11) 14_655 .
O3W Sm1 O1W 122.39(11) 4 .
O3W Sm1 O1W 122.39(11) 16 .
O3W Sm1 O1W 122.39(11) 2 .
O3W Sm1 O1W 122.39(11) . .
O3W Sm1 O1W 122.39(11) 13_565 .
O3W Sm1 O1W 122.39(11) 3 .
O3W Sm1 O1W 122.39(11) 15_665 .
N1 Sm1 O1W 69.42(7) 2 .
N1 Sm1 O1W 69.42(7) 13_565 .
N1 Sm1 O1W 69.42(7) 16 .
N1 Sm1 O1W 69.42(7) 15_665 .
N1 Sm1 O1W 69.42(7) 4 .
N1 Sm1 O1W 69.42(7) 3 .
N1 Sm1 O1W 69.42(7) . .
N1 Sm1 O1W 69.42(7) 14_655 .
C1 W1 C1 109.15(16) 13_575 11_566
C1 W1 C1 95.22(4) 13_575 7_456
C1 W1 C1 14.41(16) 11_566 7_456
C1 W1 C1 14.41(16) 13_575 2_565
C1 W1 C1 95.22(4) 11_566 2_565
C1 W1 C1 81.60(15) 7_456 2_565
C1 W1 C1 81.60(15) 13_575 12_666
C1 W1 C1 144.89(15) 11_566 12_666
C1 W1 C1 141.87(16) 7_456 12_666
C1 W1 C1 95.22(5) 2_565 12_666
C1 W1 C1 144.89(15) 13_575 14_655
C1 W1 C1 81.60(15) 11_566 14_655
C1 W1 C1 95.22(4) 7_456 14_655
C1 W1 C1 141.87(16) 2_565 14_655
C1 W1 C1 109.15(16) 12_666 14_655
C1 W1 C1 95.22(5) 13_575 8_666
C1 W1 C1 141.87(16) 11_566 8_666
C1 W1 C1 144.89(15) 7_456 8_666
C1 W1 C1 109.15(16) 2_565 8_666
C1 W1 C1 14.41(16) 12_666 8_666
C1 W1 C1 95.22(4) 14_655 8_666
C1 W1 C1 141.87(16) 13_575 .
C1 W1 C1 95.22(4) 11_566 .
C1 W1 C1 109.15(16) 7_456 .
C1 W1 C1 144.89(15) 2_565 .
C1 W1 C1 95.22(4) 12_666 .
C1 W1 C1 14.41(16) 14_655 .
C1 W1 C1 81.60(15) 8_666 .
C1 W1 C2 63.67(11) 13_575 11_566
C1 W1 C2 145.14(11) 11_566 11_566
C1 W1 C2 141.81(11) 7_456 11_566
C1 W1 C2 72.92(11) 2_565 11_566
C1 W1 C2 69.86(11) 12_666 11_566
C1 W1 C2 88.13(11) 14_655 11_566
C1 W1 C2 71.96(11) 8_666 11_566
C1 W1 C2 79.48(11) . 11_566
C1 W1 C2 145.14(11) 13_575 13_575
C1 W1 C2 63.67(11) 11_566 13_575
C1 W1 C2 72.92(11) 7_456 13_575
C1 W1 C2 141.81(11) 2_565 13_575
C1 W1 C2 88.13(11) 12_666 13_575
C1 W1 C2 69.86(11) 14_655 13_575
C1 W1 C2 79.48(11) 8_666 13_575
C1 W1 C2 71.96(11) . 13_575
C2 W1 C2 142.05(16) 11_566 13_575
C1 W1 C2 79.48(11) 13_575 7_456
C1 W1 C2 141.81(11) 11_566 7_456
C1 W1 C2 145.14(11) 7_456 7_456
C1 W1 C2 88.13(11) 2_565 7_456
C1 W1 C2 71.96(11) 12_666 7_456
C1 W1 C2 72.92(11) 14_655 7_456
C1 W1 C2 69.86(11) 8_666 7_456
C1 W1 C2 63.67(11) . 7_456
C2 W1 C2 15.87(16) 11_566 7_456
C2 W1 C2 128.57(10) 13_575 7_456
C1 W1 C2 141.81(11) 13_575 2_565
C1 W1 C2 79.48(11) 11_566 2_565
C1 W1 C2 88.13(11) 7_456 2_565
C1 W1 C2 145.14(11) 2_565 2_565
C1 W1 C2 72.92(11) 12_666 2_565
C1 W1 C2 71.96(11) 14_655 2_565
C1 W1 C2 63.67(11) 8_666 2_565
C1 W1 C2 69.86(11) . 2_565
C2 W1 C2 128.57(10) 11_566 2_565
C2 W1 C2 15.87(16) 13_575 2_565
C2 W1 C2 117.28(16) 7_456 2_565
C1 W1 C2 71.96(11) 13_575 .
C1 W1 C2 72.92(11) 11_566 .
C1 W1 C2 63.67(11) 7_456 .
C1 W1 C2 69.86(11) 2_565 .
C1 W1 C2 79.48(11) 12_666 .
C1 W1 C2 141.81(11) 14_655 .
C1 W1 C2 88.13(11) 8_666 .
C1 W1 C2 145.14(11) . .
C2 W1 C2 128.57(10) 11_566 .
C2 W1 C2 73.44(16) 13_575 .
C2 W1 C2 142.05(16) 7_456 .
C2 W1 C2 75.70(16) 2_565 .
C1 W1 C2 69.86(11) 13_575 14_655
C1 W1 C2 88.13(11) 11_566 14_655
C1 W1 C2 79.48(11) 7_456 14_655
C1 W1 C2 71.96(11) 2_565 14_655
C1 W1 C2 63.67(11) 12_666 14_655
C1 W1 C2 145.14(11) 14_655 14_655
C1 W1 C2 72.92(11) 8_666 14_655
C1 W1 C2 141.81(11) . 14_655
C2 W1 C2 117.28(16) 11_566 14_655
C2 W1 C2 75.70(16) 13_575 14_655
C2 W1 C2 128.57(10) 7_456 14_655
C2 W1 C2 73.44(16) 2_565 14_655
C2 W1 C2 15.87(16) . 14_655
C1 W1 C2 72.92(11) 13_575 8_666
C1 W1 C2 71.96(11) 11_566 8_666
C1 W1 C2 69.86(11) 7_456 8_666
C1 W1 C2 63.67(11) 2_565 8_666
C1 W1 C2 141.81(11) 12_666 8_666
C1 W1 C2 79.48(11) 14_655 8_666
C1 W1 C2 145.14(11) 8_666 8_666
C1 W1 C2 88.13(11) . 8_666
C2 W1 C2 73.44(16) 11_566 8_666
C2 W1 C2 128.57(10) 13_575 8_666
C2 W1 C2 75.70(16) 7_456 8_666
C2 W1 C2 142.05(16) 2_565 8_666
C2 W1 C2 117.28(16) . 8_666
C2 W1 C2 128.57(10) 14_655 8_666
C1 W1 C2 88.13(11) 13_575 12_666
C1 W1 C2 69.86(11) 11_566 12_666
C1 W1 C2 71.96(11) 7_456 12_666
C1 W1 C2 79.48(11) 2_565 12_666
C1 W1 C2 145.14(11) 12_666 12_666
C1 W1 C2 63.67(11) 14_655 12_666
C1 W1 C2 141.81(11) 8_666 12_666
C1 W1 C2 72.92(11) . 12_666
C2 W1 C2 75.70(16) 11_566 12_666
C2 W1 C2 117.28(16) 13_575 12_666
C2 W1 C2 73.44(16) 7_456 12_666
C2 W1 C2 128.57(10) 2_565 12_666
C2 W1 C2 128.57(10) . 12_666
C2 W1 C2 142.05(16) 14_655 12_666
C2 W1 C2 15.87(16) 8_666 12_666
O3W O2W O3W 50.3(11) . 15_665
O3W O2W Sm1 87.5(12) . .
O3W O2W Sm1 87.5(12) 15_665 .
O3W O3W O2W 64.8(5) 15_665 .
O3W O3W Sm1 83.93(9) 15_665 .
O2W O3W Sm1 78.1(12) . .
N1 N1 C1 87.3(2) 14_655 .
N1 N1 C1 62.64(19) 14_655 14_655
N1 N1 Sm1 82.57(7) 14_655 .
C1 N1 Sm1 168.9(3) . .
C1 N1 Sm1 144.9(2) 14_655 .
C1 C1 N1 92.7(2) 14_655 .
C1 C1 N1 62.64(19) 14_655 14_655
C1 C1 W1 82.80(8) 14_655 .
N1 C1 W1 175.3(3) . .
N1 C1 W1 145.4(2) 14_655 .
N2 N2 C2 79.4(2) 14_655 .
N2 N2 C2 54.51(19) 14_655 14_655
C2 C2 N2 100.6(2) 14_655 .
C2 C2 N2 54.51(19) 14_655 14_655
N2 C2 N2 46.1(3) . 14_655
C2 C2 W1 82.06(8) 14_655 .
N2 C2 W1 177.3(3) . .
N2 C2 W1 136.6(2) 14_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2W 2.425(9) 4
Sm1 O2W 2.425(9) 2
Sm1 O2W 2.425(9) .
Sm1 O2W 2.425(9) 3
Sm1 O3W 2.476(6) 14_655
Sm1 O3W 2.476(6) 4
Sm1 O3W 2.476(6) 16
Sm1 O3W 2.476(6) 2
Sm1 O3W 2.476(6) .
Sm1 O3W 2.476(6) 13_565
Sm1 O3W 2.476(6) 3
Sm1 O3W 2.476(6) 15_665
Sm1 N1 2.507(3) 2
Sm1 N1 2.507(3) 13_565
Sm1 N1 2.507(3) 16
Sm1 N1 2.507(3) 15_665
Sm1 N1 2.507(3) 4
Sm1 N1 2.507(3) 3
Sm1 N1 2.507(3) .
Sm1 N1 2.507(3) 14_655
Sm1 O1W 2.531(4) .
W1 C1 2.151(3) 13_575
W1 C1 2.151(3) 11_566
W1 C1 2.151(3) 7_456
W1 C1 2.151(3) 2_565
W1 C1 2.151(3) 12_666
W1 C1 2.151(3) 14_655
W1 C1 2.151(3) 8_666
W1 C1 2.151(3) .
W1 C2 2.155(3) 11_566
W1 C2 2.155(3) 13_575
W1 C2 2.155(3) 7_456
W1 C2 2.155(3) 2_565
W1 C2 2.155(3) .
W1 C2 2.155(3) 14_655
W1 C2 2.155(3) 8_666
W1 C2 2.155(3) 12_666
O2W O3W 0.616(7) .
O2W O3W 0.616(7) 15_665
O3W O3W 0.524(8) 15_665
N1 N1 0.649(6) 14_655
N1 C1 1.149(4) .
N1 C1 1.293(4) 14_655
C1 C1 0.539(6) 14_655
C1 N1 1.293(4) 14_655
N2 N2 1.019(8) 14_655
N2 C2 1.151(4) .
N2 C2 1.390(4) 14_655
C2 C2 0.595(6) 14_655
C2 N2 1.390(4) 14_655
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
O2W Sm1 O2W O3W 100.4(6) 4 .
O2W Sm1 O2W O3W 154.8(5) 2 .
O2W Sm1 O2W O3W -150.8(5) 3 .
O3W Sm1 O2W O3W 84.4(5) 14_655 .
O3W Sm1 O2W O3W 93.1(4) 4 .
O3W Sm1 O2W O3W 148.6(6) 16 .
O3W Sm1 O2W O3W 161.0(5) 2 .
O3W Sm1 O2W O3W -143.4(7) 13_565 .
O3W Sm1 O2W O3W -134.8(6) 3 .
O3W Sm1 O2W O3W -50.4(11) 15_665 .
N1 Sm1 O2W O3W -127.1(5) 2 .
N1 Sm1 O2W O3W -142.3(5) 13_565 .
N1 Sm1 O2W O3W 76.7(7) 16 .
N1 Sm1 O2W O3W -74.2(6) 15_665 .
N1 Sm1 O2W O3W 91.9(7) 4 .
N1 Sm1 O2W O3W -61.1(6) 3 .
N1 Sm1 O2W O3W 23.8(5) . .
N1 Sm1 O2W O3W 10.7(5) 14_655 .
O1W Sm1 O2W O3W -25.2(5) . .
O2W Sm1 O2W O3W 150.8(5) 4 15_665
O2W Sm1 O2W O3W -154.8(5) 2 15_665
O2W Sm1 O2W O3W -100.4(6) 3 15_665
O3W Sm1 O2W O3W 134.8(6) 14_655 15_665
O3W Sm1 O2W O3W 143.4(7) 4 15_665
O3W Sm1 O2W O3W -161.0(5) 16 15_665
O3W Sm1 O2W O3W -148.6(6) 2 15_665
O3W Sm1 O2W O3W 50.4(11) . 15_665
O3W Sm1 O2W O3W -93.1(4) 13_565 15_665
O3W Sm1 O2W O3W -84.4(5) 3 15_665
N1 Sm1 O2W O3W -76.7(7) 2 15_665
N1 Sm1 O2W O3W -91.9(7) 13_565 15_665
N1 Sm1 O2W O3W 127.1(5) 16 15_665
N1 Sm1 O2W O3W -23.8(5) 15_665 15_665
N1 Sm1 O2W O3W 142.3(4) 4 15_665
N1 Sm1 O2W O3W -10.7(5) 3 15_665
N1 Sm1 O2W O3W 74.2(6) . 15_665
N1 Sm1 O2W O3W 61.1(6) 14_655 15_665
O1W Sm1 O2W O3W 25.2(5) . 15_665
Sm1 O2W O3W O3W 88.8(6) . 15_665
O3W O2W O3W Sm1 -88.8(6) 15_665 .
O2W Sm1 O3W O3W -137.35(18) 4 15_665
O2W Sm1 O3W O3W -91.26(3) 2 15_665
O2W Sm1 O3W O3W -65.5(5) . 15_665
O2W Sm1 O3W O3W -39.32(17) 3 15_665
O3W Sm1 O3W O3W -153.56(7) 14_655 15_665
O3W Sm1 O3W O3W -147.95(11) 4 15_665
O3W Sm1 O3W O3W -99.39(14) 16 15_665
O3W Sm1 O3W O3W -86.13(6) 2 15_665
O3W Sm1 O3W O3W -30.76(9) 13_565 15_665
O3W Sm1 O3W O3W -24.31(8) 3 15_665
N1 Sm1 O3W O3W -0.67(15) 2 15_665
N1 Sm1 O3W O3W -12.6(2) 13_565 15_665
N1 Sm1 O3W O3W -179.45(12) 16 15_665
N1 Sm1 O3W O3W 37.82(8) 15_665 15_665
N1 Sm1 O3W O3W -170.67(17) 4 15_665
N1 Sm1 O3W O3W 48.99(9) 3 15_665
N1 Sm1 O3W O3W 139.90(8) . 15_665
N1 Sm1 O3W O3W 126.37(10) 14_655 15_665
O1W Sm1 O3W O3W 93.87(6) . 15_665
O2W Sm1 O3W O2W -71.8(7) 4 .
O2W Sm1 O3W O2W -25.8(6) 2 .
O2W Sm1 O3W O2W 26.2(4) 3 .
O3W Sm1 O3W O2W -88.1(5) 14_655 .
O3W Sm1 O3W O2W -82.4(5) 4 .
O3W Sm1 O3W O2W -33.9(7) 16 .
O3W Sm1 O3W O2W -20.6(5) 2 .
O3W Sm1 O3W O2W 34.7(6) 13_565 .
O3W Sm1 O3W O2W 41.2(5) 3 .
O3W Sm1 O3W O2W 65.5(5) 15_665 .
N1 Sm1 O3W O2W 64.8(6) 2 .
N1 Sm1 O3W O2W 52.9(7) 13_565 .
N1 Sm1 O3W O2W -113.9(5) 16 .
N1 Sm1 O3W O2W 103.3(6) 15_665 .
N1 Sm1 O3W O2W -105.2(5) 4 .
N1 Sm1 O3W O2W 114.5(6) 3 .
N1 Sm1 O3W O2W -154.6(6) . .
N1 Sm1 O3W O2W -168.1(6) 14_655 .
O1W Sm1 O3W O2W 159.4(5) . .
O2W Sm1 N1 N1 -118.75(11) 4 14_655
O2W Sm1 N1 N1 -139.7(2) 2 14_655
O2W Sm1 N1 N1 -58.51(14) . 14_655
O2W Sm1 N1 N1 -51.2(3) 3 14_655
O3W Sm1 N1 N1 -121.79(12) 14_655 14_655
O3W Sm1 N1 N1 -132.33(11) 4 14_655
O3W Sm1 N1 N1 -157.02(15) 16 14_655
O3W Sm1 N1 N1 -156.85(18) 2 14_655
O3W Sm1 N1 N1 -52.33(12) . 14_655
O3W Sm1 N1 N1 -33.0(3) 13_565 14_655
O3W Sm1 N1 N1 -28.93(18) 3 14_655
O3W Sm1 N1 N1 -44.37(11) 15_665 14_655
N1 Sm1 N1 N1 87.19(3) 2 14_655
N1 Sm1 N1 N1 108.84(19) 13_565 14_655
N1 Sm1 N1 N1 162.33(6) 16 14_655
N1 Sm1 N1 N1 22.15(7) 15_665 14_655
N1 Sm1 N1 N1 157.83(7) 4 14_655
N1 Sm1 N1 N1 16.56(6) 3 14_655
O1W Sm1 N1 N1 87.19(3) . 14_655
O2W Sm1 N1 C1 -94.9(15) 4 .
O2W Sm1 N1 C1 -115.9(15) 2 .
O2W Sm1 N1 C1 -34.7(15) . .
O2W Sm1 N1 C1 -27.3(16) 3 .
O3W Sm1 N1 C1 -97.9(15) 14_655 .
O3W Sm1 N1 C1 -108.5(15) 4 .
O3W Sm1 N1 C1 -133.2(15) 16 .
O3W Sm1 N1 C1 -133.0(15) 2 .
O3W Sm1 N1 C1 -28.5(15) . .
O3W Sm1 N1 C1 -9.1(16) 13_565 .
O3W Sm1 N1 C1 -5.1(16) 3 .
O3W Sm1 N1 C1 -20.5(15) 15_665 .
N1 Sm1 N1 C1 111.1(15) 2 .
N1 Sm1 N1 C1 132.7(14) 13_565 .
N1 Sm1 N1 C1 -173.8(14) 16 .
N1 Sm1 N1 C1 46.0(15) 15_665 .
N1 Sm1 N1 C1 -178.3(14) 4 .
N1 Sm1 N1 C1 40.4(15) 3 .
N1 Sm1 N1 C1 23.9(15) 14_655 .
O1W Sm1 N1 C1 111.1(15) . .
O2W Sm1 N1 C1 -111.8(4) 4 14_655
O2W Sm1 N1 C1 -132.8(5) 2 14_655
O2W Sm1 N1 C1 -51.6(4) . 14_655
O2W Sm1 N1 C1 -44.2(5) 3 14_655
O3W Sm1 N1 C1 -114.9(5) 14_655 14_655
O3W Sm1 N1 C1 -125.4(5) 4 14_655
O3W Sm1 N1 C1 -150.1(4) 16 14_655
O3W Sm1 N1 C1 -149.9(4) 2 14_655
O3W Sm1 N1 C1 -45.4(4) . 14_655
O3W Sm1 N1 C1 -26.0(6) 13_565 14_655
O3W Sm1 N1 C1 -22.0(5) 3 14_655
O3W Sm1 N1 C1 -37.5(4) 15_665 14_655
N1 Sm1 N1 C1 94.1(4) 2 14_655
N1 Sm1 N1 C1 115.8(4) 13_565 14_655
N1 Sm1 N1 C1 169.2(4) 16 14_655
N1 Sm1 N1 C1 29.1(5) 15_665 14_655
N1 Sm1 N1 C1 164.7(4) 4 14_655
N1 Sm1 N1 C1 23.5(5) 3 14_655
N1 Sm1 N1 C1 6.9(4) 14_655 14_655
O1W Sm1 N1 C1 94.1(4) . 14_655
N1 N1 C1 C1 0.0 14_655 14_655
Sm1 N1 C1 C1 -23.7(15) . 14_655
C1 N1 C1 N1 0.0 14_655 14_655
Sm1 N1 C1 N1 -23.7(15) . 14_655
C1 W1 C1 C1 111.5(2) 13_575 14_655
C1 W1 C1 C1 -19.07(8) 11_566 14_655
C1 W1 C1 C1 -15.30(6) 7_456 14_655
C1 W1 C1 C1 87.71(3) 2_565 14_655
C1 W1 C1 C1 -165.51(6) 12_666 14_655
C1 W1 C1 C1 -160.79(8) 8_666 14_655
C2 W1 C1 C1 126.12(8) 11_566 14_655
C2 W1 C1 C1 -79.19(9) 13_575 14_655
C2 W1 C1 C1 127.58(10) 7_456 14_655
C2 W1 C1 C1 -95.85(9) 2_565 14_655
C2 W1 C1 C1 -86.44(18) . 14_655
C2 W1 C1 C1 -112.69(17) 14_655 14_655
C2 W1 C1 C1 52.62(8) 8_666 14_655
C2 W1 C1 C1 47.99(9) 12_666 14_655
C1 W1 C1 N1 113.6(4) 13_575 14_655
C1 W1 C1 N1 -16.9(4) 11_566 14_655
C1 W1 C1 N1 -13.1(4) 7_456 14_655
C1 W1 C1 N1 89.9(4) 2_565 14_655
C1 W1 C1 N1 -163.3(5) 12_666 14_655
C1 W1 C1 N1 2.2(4) 14_655 14_655
C1 W1 C1 N1 -158.6(5) 8_666 14_655
C2 W1 C1 N1 128.3(5) 11_566 14_655
C2 W1 C1 N1 -77.0(4) 13_575 14_655
C2 W1 C1 N1 129.8(5) 7_456 14_655
C2 W1 C1 N1 -93.7(5) 2_565 14_655
C2 W1 C1 N1 -84.2(5) . 14_655
C2 W1 C1 N1 -110.5(4) 14_655 14_655
C2 W1 C1 N1 54.8(4) 8_666 14_655
C2 W1 C1 N1 50.2(4) 12_666 14_655
N2 N2 C2 C2 0.0 14_655 14_655
C2 N2 C2 N2 0.0 14_655 14_655
C1 W1 C2 C2 79.72(9) 13_575 14_655
C1 W1 C2 C2 -162.84(9) 11_566 14_655
C1 W1 C2 C2 -174.74(9) 7_456 14_655
C1 W1 C2 C2 94.80(9) 2_565 14_655
C1 W1 C2 C2 -4.79(8) 12_666 14_655
C1 W1 C2 C2 -112.45(17) 14_655 14_655
C1 W1 C2 C2 -16.39(8) 8_666 14_655
C1 W1 C2 C2 -88.78(18) . 14_655
C2 W1 C2 C2 48.63(11) 11_566 14_655
C2 W1 C2 C2 -95.97(6) 13_575 14_655
C2 W1 C2 C2 36.59(4) 7_456 14_655
C2 W1 C2 C2 -79.67(10) 2_565 14_655
C2 W1 C2 C2 138.69(4) 8_666 14_655
C2 W1 C2 C2 152.04(11) 12_666 14_655
C1 W1 C2 N2 79.4(3) 13_575 14_655
C1 W1 C2 N2 -163.2(4) 11_566 14_655
C1 W1 C2 N2 -175.1(4) 7_456 14_655
C1 W1 C2 N2 94.5(4) 2_565 14_655
C1 W1 C2 N2 -5.1(3) 12_666 14_655
C1 W1 C2 N2 -112.8(3) 14_655 14_655
C1 W1 C2 N2 -16.7(3) 8_666 14_655
C1 W1 C2 N2 -89.1(4) . 14_655
C2 W1 C2 N2 48.3(3) 11_566 14_655
C2 W1 C2 N2 -96.3(3) 13_575 14_655
C2 W1 C2 N2 36.3(3) 7_456 14_655
C2 W1 C2 N2 -80.0(3) 2_565 14_655
C2 W1 C2 N2 -0.3(3) 14_655 14_655
C2 W1 C2 N2 138.3(4) 8_666 14_655
C2 W1 C2 N2 151.7(4) 12_666 14_655
