#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:26:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179631 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/95/4509533.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509533
loop_
_publ_author_name
'Niu, Jingyang'
'Wang, Kaihua'
'Chen, Huanni'
'Zhao, Junwei'
'Ma, Pengtao'
'Wang, Jingping'
'Li, Mingxue'
'Bai, Yan'
'Dang, Dongbin'
_publ_section_title
;
 Assembly Chemistry between Lanthanide Cations and Monovacant Keggin
 Polyoxotungstates: Two Types of Lanthanide Substituted Phosphotungstates
 [{(α-PW11O39H)Ln(H2O)3}2]6−and
 [{(α-PW11O39)Ln(H2O)(η2,μ-1,1)-CH3COO}2]10−
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4362
_journal_paper_doi               10.1021/cg900248j
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C44 H142 N10 O90 P2 Sm2 W22'
_chemical_formula_weight         6659.02
_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                 115.473(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.229(3)
_cell_length_b                   12.7407(15)
_cell_length_c                   22.394(3)
_cell_measurement_reflns_used    4012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.23
_cell_volume                     6498.5(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32430
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    20.391
_exptl_absorpt_correction_T_max  0.1934
_exptl_absorpt_correction_T_min  0.1769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5956
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.941
_refine_diff_density_min         -2.506
_refine_diff_density_rms         0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         11401
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0495
_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)+(0.0340P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                7680
_reflns_number_total             11401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900248jsup8.cif
_cod_data_source_block           njy1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4509533
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 0.445260(19) 0.54311(4) 0.54349(2) 0.02594(13) Uani 1 1 d .
P1 P 0.25806(9) 0.50246(16) 0.48174(10) 0.0186(6) Uani 1 1 d .
W1 W 0.283605(16) 0.35918(3) 0.627144(18) 0.03039(11) Uani 1 1 d .
W2 W 0.353070(15) 0.27703(3) 0.532212(18) 0.02765(10) Uani 1 1 d .
W3 W 0.202318(16) 0.23910(3) 0.479584(19) 0.03126(11) Uani 1 1 d .
W4 W 0.323115(15) 0.41116(3) 0.377406(18) 0.02746(10) Uani 1 1 d .
W5 W 0.172448(16) 0.37749(3) 0.322229(18) 0.03015(11) Uani 1 1 d .
W6 W 0.228772(16) 0.62325(3) 0.329576(18) 0.02882(11) Uani 1 1 d .
W7 W 0.103295(16) 0.47149(3) 0.429399(19) 0.03135(11) Uani 1 1 d .
W8 W 0.159873(16) 0.71832(3) 0.434460(19) 0.03053(11) Uani 1 1 d .
W9 W 0.186380(16) 0.58916(3) 0.578433(18) 0.03147(11) Uani 1 1 d .
W10 W 0.322821(15) 0.75076(3) 0.490894(18) 0.02588(10) Uani 1 1 d .
W11 W 0.349288(15) 0.62361(3) 0.632713(17) 0.02669(10) Uani 1 1 d .
O1 O 0.2963(3) 0.3170(5) 0.7048(3) 0.0375(18) Uani 1 1 d .
O2 O 0.4011(2) 0.1754(5) 0.5472(3) 0.0351(19) Uani 1 1 d .
O3 O 0.1622(2) 0.1261(5) 0.4668(3) 0.041(2) Uani 1 1 d .
O4 O 0.3607(3) 0.3579(5) 0.3359(3) 0.045(2) Uani 1 1 d .
O5 O 0.1230(3) 0.3106(5) 0.2561(3) 0.040(2) Uani 1 1 d .
O6 O 0.2136(3) 0.7022(5) 0.2643(3) 0.045(2) Uani 1 1 d .
O7 O 0.0324(3) 0.4306(5) 0.3976(3) 0.058(2) Uani 1 1 d .
O8 O 0.1192(3) 0.8309(5) 0.4049(3) 0.0392(6) Uani 1 1 d U
O9 O 0.1627(2) 0.6227(5) 0.6373(3) 0.0404(19) Uani 1 1 d .
O10 O 0.3314(3) 0.8828(4) 0.4795(3) 0.040(2) Uani 1 1 d .
O11 O 0.3748(3) 0.6716(5) 0.7111(3) 0.039(2) Uani 1 1 d .
O12 O 0.1456(2) 0.3451(5) 0.4683(3) 0.036(2) Uani 1 1 d .
O13 O 0.2849(2) 0.5356(4) 0.3235(3) 0.0286(18) Uani 1 1 d .
O14 O 0.1550(3) 0.7062(5) 0.5168(3) 0.042(2) Uani 1 1 d .
O15 O 0.0960(2) 0.6181(4) 0.4047(3) 0.0330(19) Uani 1 1 d .
O16 O 0.1885(3) 0.2759(5) 0.3908(3) 0.039(2) Uani 1 1 d .
O17 O 0.2851(2) 0.6972(4) 0.4003(3) 0.0306(18) Uani 1 1 d .
O18 O 0.1220(3) 0.4437(5) 0.3579(3) 0.0355(19) Uani 1 1 d .
O19 O 0.1737(2) 0.6721(5) 0.3623(3) 0.0320(18) Uani 1 1 d .
O20 O 0.1728(2) 0.5133(5) 0.2845(3) 0.0281(18) Uani 1 1 d .
O21 O 0.2425(3) 0.3477(4) 0.3203(3) 0.0344(19) Uani 1 1 d .
O22 O 0.2217(2) 0.4529(5) 0.6102(3) 0.0321(18) Uani 1 1 d .
O23 O 0.2268(2) 0.2592(4) 0.5731(3) 0.0283(5) Uani 1 1 d U
O24 O 0.3314(2) 0.4786(4) 0.6461(3) 0.0249(16) Uani 1 1 d .
O25 O 0.1171(2) 0.5159(4) 0.5161(3) 0.0352(19) Uani 1 1 d .
O26 O 0.2604(3) 0.6383(5) 0.6089(3) 0.0382(19) Uani 1 1 d .
O27 O 0.2356(3) 0.7609(4) 0.4740(3) 0.0356(18) Uani 1 1 d .
O28 O 0.3379(2) 0.7521(4) 0.5822(3) 0.0303(18) Uani 1 1 d .
O29 O 0.3411(2) 0.2777(4) 0.6126(3) 0.0282(18) Uani 1 1 d .
O30 O 0.2761(3) 0.1926(4) 0.4966(3) 0.0359(19) Uani 1 1 d .
O31 O 0.3278(2) 0.3039(4) 0.4397(3) 0.0288(17) Uani 1 1 d .
O32 O 0.3980(2) 0.3871(4) 0.5545(3) 0.0230(16) Uani 1 1 d .
O33 O 0.3758(2) 0.4886(4) 0.4377(3) 0.0250(17) Uani 1 1 d .
O34 O 0.3919(2) 0.7031(4) 0.5064(3) 0.0299(18) Uani 1 1 d .
O35 O 0.4140(2) 0.5910(4) 0.6272(3) 0.0252(17) Uani 1 1 d .
O36 O 0.2685(2) 0.3942(4) 0.5149(3) 0.0249(16) Uani 1 1 d .
O37 O 0.2485(2) 0.4866(4) 0.4097(2) 0.0246(17) Uani 1 1 d .
O38 O 0.2010(2) 0.5481(4) 0.4806(3) 0.0311(17) Uani 1 1 d .
O39 O 0.3074(2) 0.5778(4) 0.5180(3) 0.0242(16) Uani 1 1 d .
O40 O 0.4847(2) 0.5937(4) 0.4623(3) 0.0288(18) Uani 1 1 d .
O41 O 0.4737(3) 0.5482(5) 0.3626(3) 0.040(2) Uani 1 1 d .
C21 C 0.4598(3) 0.6054(7) 0.3989(4) 0.029(3) Uani 1 1 d .
C22 C 0.4158(4) 0.6952(7) 0.3700(5) 0.048(3) Uani 1 1 d .
H22A H 0.4007 0.6949 0.3227 0.071 Uiso 1 1 calc R
H22B H 0.4350 0.7610 0.3869 0.071 Uiso 1 1 calc R
H22C H 0.3840 0.6863 0.3823 0.071 Uiso 1 1 calc R
O1W O 0.5217(2) 0.6780(5) 0.5964(3) 0.038(2) Uani 1 1 d .
O2W O 0.4251(3) 0.9467(5) 0.4523(4) 0.062(3) Uani 1 1 d .
O3W O 0.5311(3) 0.8459(6) 0.5220(3) 0.064(3) Uani 1 1 d .
O4W O 0.0885(7) -0.0266(13) 0.4875(10) 0.097(8) Uani 0.50 1 d P
O5W O 0.0794(6) 0.6130(16) 0.6912(7) 0.088(6) Uani 0.50 1 d P
N1 N 0.2466(4) 1.0218(7) 0.3154(4) 0.0591(5) Uani 1 1 d U
N2 N 0.2755(5) 0.5216(9) 0.1504(5) 0.1149(5) Uani 1 1 d U
N3 N 0.0440(5) 0.2239(10) 0.0746(5) 0.0943(5) Uani 1 1 d U
N4 N 0.4923(5) 0.4373(11) 0.8037(6) 0.1119(5) Uani 1 1 d U
N5 N -0.00482(16) 0.6264(3) 0.20343(19) 0.102 Uiso 1 1 d DU
C1 C 0.2159(5) 0.9682(8) 0.3489(5) 0.0598(9) Uani 1 1 d U
H1A H 0.2439 0.9322 0.3871 0.090 Uiso 1 1 calc R
H1B H 0.1887 0.9185 0.3192 0.090 Uiso 1 1 calc R
H1C H 0.1950 1.0188 0.3623 0.090 Uiso 1 1 calc R
C2 C 0.2778(5) 0.9425(8) 0.2927(5) 0.0601(9) Uani 1 1 d U
H2A H 0.3058 0.9050 0.3302 0.090 Uiso 1 1 calc R
H2B H 0.2979 0.9776 0.2704 0.090 Uiso 1 1 calc R
H2C H 0.2498 0.8940 0.2628 0.090 Uiso 1 1 calc R
C3 C 0.2868(5) 1.0942(8) 0.3600(5) 0.0599(9) Uani 1 1 d U
H3A H 0.3143 1.0573 0.3982 0.090 Uiso 1 1 calc R
H3B H 0.2658 1.1446 0.3735 0.090 Uiso 1 1 calc R
H3C H 0.3076 1.1296 0.3387 0.090 Uiso 1 1 calc R
C4 C 0.2040(5) 1.0786(8) 0.2565(5) 0.0590(9) Uani 1 1 d U
H4A H 0.1840 1.1307 0.2702 0.088 Uiso 1 1 calc R
H4B H 0.1759 1.0298 0.2270 0.088 Uiso 1 1 calc R
H4C H 0.2245 1.1121 0.2341 0.088 Uiso 1 1 calc R
C5 C 0.2326(6) 0.5998(11) 0.1129(7) 0.1174(9) Uani 1 1 d U
H5A H 0.2017 0.5672 0.0754 0.176 Uiso 1 1 calc R
H5B H 0.2511 0.6529 0.0980 0.176 Uiso 1 1 calc R
H5C H 0.2165 0.6312 0.1404 0.176 Uiso 1 1 calc R
C6 C 0.2955(6) 0.4922(10) 0.1001(6) 0.1153(9) Uani 1 1 d U
H6A H 0.3257 0.4399 0.1178 0.173 Uiso 1 1 calc R
H6B H 0.3109 0.5530 0.0876 0.173 Uiso 1 1 calc R
H6C H 0.2631 0.4645 0.0620 0.173 Uiso 1 1 calc R
C7 C 0.3167(6) 0.5909(11) 0.2037(6) 0.1152(9) Uani 1 1 d U
H7A H 0.3499 0.5507 0.2330 0.173 Uiso 1 1 calc R
H7B H 0.2969 0.6203 0.2281 0.173 Uiso 1 1 calc R
H7C H 0.3299 0.6465 0.1844 0.173 Uiso 1 1 calc R
C8 C 0.2464(6) 0.4461(10) 0.1681(6) 0.1139(9) Uani 1 1 d U
H8A H 0.2734 0.3915 0.1922 0.171 Uiso 1 1 calc R
H8B H 0.2155 0.4170 0.1291 0.171 Uiso 1 1 calc R
H8C H 0.2299 0.4769 0.1955 0.171 Uiso 1 1 calc R
C9 C 0.0556(6) 0.1282(12) 0.1181(6) 0.0963(9) Uani 1 1 d U
H9A H 0.0191 0.1013 0.1154 0.144 Uiso 1 1 calc R
H9B H 0.0805 0.1470 0.1631 0.144 Uiso 1 1 calc R
H9C H 0.0746 0.0754 0.1036 0.144 Uiso 1 1 calc R
C10 C 0.0027(5) 0.1874(12) 0.0072(6) 0.0947(9) Uani 1 1 d U
H10A H -0.0345 0.1703 0.0068 0.142 Uiso 1 1 calc R
H10B H 0.0186 0.1262 -0.0043 0.142 Uiso 1 1 calc R
H10C H -0.0025 0.2421 -0.0244 0.142 Uiso 1 1 calc R
C11 C 0.1052(5) 0.2527(11) 0.0855(7) 0.0950(9) Uani 1 1 d U
H11A H 0.1039 0.3141 0.0601 0.142 Uiso 1 1 calc R
H11B H 0.1222 0.1956 0.0719 0.142 Uiso 1 1 calc R
H11C H 0.1285 0.2669 0.1316 0.142 Uiso 1 1 calc R
C12 C 0.0131(5) 0.2929(11) 0.1017(6) 0.0936(9) Uani 1 1 d U
H12A H -0.0249 0.2642 0.0920 0.140 Uiso 1 1 calc R
H12B H 0.0087 0.3613 0.0821 0.140 Uiso 1 1 calc R
H12C H 0.0354 0.2985 0.1488 0.140 Uiso 1 1 calc R
C13 C 0.5099(6) 0.5361(12) 0.7853(7) 0.1130(9) Uani 1 1 d U
H13A H 0.4770 0.5666 0.7489 0.169 Uiso 1 1 calc R
H13B H 0.5412 0.5238 0.7725 0.169 Uiso 1 1 calc R
H13C H 0.5232 0.5832 0.8224 0.169 Uiso 1 1 calc R
C14 C 0.4433(6) 0.4517(13) 0.8172(7) 0.1122(9) Uani 1 1 d U
H14A H 0.4314 0.3852 0.8276 0.168 Uiso 1 1 calc R
H14B H 0.4116 0.4812 0.7791 0.168 Uiso 1 1 calc R
H14C H 0.4534 0.4985 0.8541 0.168 Uiso 1 1 calc R
C15 C 0.4699(6) 0.3790(13) 0.7436(7) 0.1127(9) Uani 1 1 d U
H15A H 0.4566 0.3116 0.7507 0.169 Uiso 1 1 calc R
H15B H 0.5003 0.3697 0.7291 0.169 Uiso 1 1 calc R
H15C H 0.4377 0.4164 0.7103 0.169 Uiso 1 1 calc R
C16 C 0.5435(6) 0.3874(13) 0.8587(7) 0.1122(9) Uani 1 1 d U
H16A H 0.5317 0.3213 0.8699 0.168 Uiso 1 1 calc R
H16B H 0.5575 0.4326 0.8967 0.168 Uiso 1 1 calc R
H16C H 0.5743 0.3760 0.8451 0.168 Uiso 1 1 calc R
C17 C 0.0445(3) 0.5547(7) 0.2235(7) 0.1065(12) Uiso 1 1 d DU
H17A H 0.0337 0.4952 0.1944 0.160 Uiso 1 1 calc R
H17B H 0.0551 0.5316 0.2680 0.160 Uiso 1 1 calc R
H17C H 0.0773 0.5899 0.2213 0.160 Uiso 1 1 calc R
C18 C -0.0310(6) 0.6782(8) 0.1395(3) 0.1045(12) Uiso 1 1 d DU
H18A H -0.0429 0.6265 0.1050 0.157 Uiso 1 1 calc R
H18B H -0.0028 0.7247 0.1353 0.157 Uiso 1 1 calc R
H18C H -0.0647 0.7178 0.1358 0.157 Uiso 1 1 calc R
C19 C -0.0531(3) 0.5670(8) 0.2062(6) 0.1065(12) Uiso 1 1 d DU
H19A H -0.0632 0.5097 0.1755 0.160 Uiso 1 1 calc R
H19B H -0.0866 0.6121 0.1948 0.160 Uiso 1 1 calc R
H19C H -0.0414 0.5402 0.2501 0.160 Uiso 1 1 calc R
C20 C 0.0152(6) 0.7136(6) 0.2504(4) 0.1063(12) Uiso 1 1 d DU
H20A H 0.0478 0.7479 0.2472 0.159 Uiso 1 1 calc R
H20B H 0.0273 0.6872 0.2945 0.159 Uiso 1 1 calc R
H20C H -0.0162 0.7628 0.2405 0.159 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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'
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
O33 Sm1 O32 70.76(19) . .
O33 Sm1 O34 80.70(18) . .
O32 Sm1 O34 121.04(18) . .
O33 Sm1 O35 120.36(19) . .
O32 Sm1 O35 77.6(2) . .
O34 Sm1 O35 74.3(2) . .
O33 Sm1 O1W 140.7(2) . .
O32 Sm1 O1W 148.39(19) . .
O34 Sm1 O1W 77.32(18) . .
O35 Sm1 O1W 84.3(2) . .
O33 Sm1 O41 133.69(19) . 3_666
O32 Sm1 O41 77.86(19) . 3_666
O34 Sm1 O41 145.55(19) . 3_666
O35 Sm1 O41 83.5(2) . 3_666
O1W Sm1 O41 74.52(19) . 3_666
O33 Sm1 O40 72.69(18) . .
O32 Sm1 O40 131.44(19) . .
O34 Sm1 O40 82.4(2) . .
O35 Sm1 O40 150.13(19) . .
O1W Sm1 O40 72.4(2) . .
O41 Sm1 O40 107.1(2) 3_666 .
O33 Sm1 O40 88.81(18) . 3_666
O32 Sm1 O40 79.73(19) . 3_666
O34 Sm1 O40 151.0(2) . 3_666
O35 Sm1 O40 133.37(18) . 3_666
O1W Sm1 O40 94.89(19) . 3_666
O41 Sm1 O40 52.0(2) 3_666 3_666
O40 Sm1 O40 68.6(2) . 3_666
O33 Sm1 C21 111.7(2) . 3_666
O32 Sm1 C21 76.3(2) . 3_666
O34 Sm1 C21 162.1(2) . 3_666
O35 Sm1 C21 107.8(2) . 3_666
O1W Sm1 C21 85.1(2) . 3_666
O41 Sm1 C21 25.6(2) 3_666 3_666
O40 Sm1 C21 88.9(2) . 3_666
O40 Sm1 C21 26.5(2) 3_666 3_666
O39 P1 O36 112.5(3) . .
O39 P1 O37 111.7(3) . .
O36 P1 O37 107.8(3) . .
O39 P1 O38 108.6(3) . .
O36 P1 O38 108.1(3) . .
O37 P1 O38 107.9(3) . .
O1 W1 O22 100.5(3) . .
O1 W1 O24 101.7(3) . .
O22 W1 O24 85.9(2) . .
O1 W1 O23 101.3(3) . .
O22 W1 O23 87.9(2) . .
O24 W1 O23 156.8(2) . .
O1 W1 O29 100.2(3) . .
O22 W1 O29 159.3(3) . .
O24 W1 O29 91.0(2) . .
O23 W1 O29 87.0(2) . .
O1 W1 O36 172.1(2) . .
O22 W1 O36 85.8(2) . .
O24 W1 O36 83.3(2) . .
O23 W1 O36 74.0(2) . .
O29 W1 O36 73.5(2) . .
O2 W2 O32 103.6(3) . .
O2 W2 O31 103.1(3) . .
O32 W2 O31 92.2(2) . .
O2 W2 O29 101.6(3) . .
O32 W2 O29 94.2(3) . .
O31 W2 O29 152.3(2) . .
O2 W2 O30 98.8(2) . .
O32 W2 O30 157.6(2) . .
O31 W2 O30 81.7(2) . .
O29 W2 O30 82.2(2) . .
O2 W2 O36 166.7(2) . .
O32 W2 O36 88.3(2) . .
O31 W2 O36 82.0(2) . .
O29 W2 O36 71.3(2) . .
O30 W2 O36 69.5(2) . .
O3 W3 O30 103.7(3) . .
O3 W3 O12 102.6(3) . .
O30 W3 O12 153.7(2) . .
O3 W3 O16 101.6(3) . .
O30 W3 O16 90.6(3) . .
O12 W3 O16 84.1(3) . .
O3 W3 O23 100.6(3) . .
O30 W3 O23 89.7(3) . .
O12 W3 O23 85.5(3) . .
O16 W3 O23 157.1(2) . .
O3 W3 O36 171.7(2) . .
O30 W3 O36 73.0(2) . .
O12 W3 O36 80.9(2) . .
O16 W3 O36 86.2(2) . .
O23 W3 O36 72.0(2) . .
O4 W4 O33 103.2(3) . .
O4 W4 O31 103.6(3) . .
O33 W4 O31 93.0(2) . .
O4 W4 O13 102.9(3) . .
O33 W4 O13 91.6(2) . .
O31 W4 O13 151.3(3) . .
O4 W4 O21 97.8(3) . .
O33 W4 O21 158.8(3) . .
O31 W4 O21 84.7(2) . .
O13 W4 O21 80.9(2) . .
O4 W4 O37 165.9(2) . .
O33 W4 O37 88.7(2) . .
O31 W4 O37 83.2(2) . .
O13 W4 O37 68.6(2) . .
O21 W4 O37 70.2(2) . .
O5 W5 O21 103.3(3) . .
O5 W5 O16 100.6(3) . .
O21 W5 O16 90.3(3) . .
O5 W5 O20 102.0(3) . .
O21 W5 O20 89.4(3) . .
O16 W5 O20 156.9(2) . .
O5 W5 O18 102.1(3) . .
O21 W5 O18 154.6(2) . .
O16 W5 O18 85.1(3) . .
O20 W5 O18 85.3(3) . .
O5 W5 O37 173.1(3) . .
O21 W5 O37 73.1(2) . .
O16 W5 O37 85.4(2) . .
O20 W5 O37 72.37(19) . .
O18 W5 O37 81.7(2) . .
O6 W6 O13 101.1(3) . .
O6 W6 O17 104.0(3) . .
O13 W6 O17 92.2(2) . .
O6 W6 O19 101.9(3) . .
O13 W6 O19 156.7(3) . .
O17 W6 O19 85.7(2) . .
O6 W6 O20 97.9(3) . .
O13 W6 O20 86.2(2) . .
O17 W6 O20 157.9(3) . .
O19 W6 O20 87.0(2) . .
O6 W6 O37 170.1(3) . .
O13 W6 O37 72.4(2) . .
O17 W6 O37 83.9(2) . .
O19 W6 O37 84.3(2) . .
O20 W6 O37 74.6(2) . .
O7 W7 O18 100.9(3) . .
O7 W7 O25 102.5(3) . .
O18 W7 O25 156.6(2) . .
O7 W7 O12 102.3(3) . .
O18 W7 O12 86.2(3) . .
O25 W7 O12 88.0(3) . .
O7 W7 O15 102.9(3) . .
O18 W7 O15 88.0(3) . .
O25 W7 O15 87.6(2) . .
O12 W7 O15 154.8(2) . .
O7 W7 O38 173.0(3) . .
O18 W7 O38 84.4(2) . .
O25 W7 O38 72.3(2) . .
O12 W7 O38 82.5(2) . .
O15 W7 O38 72.5(2) . .
O8 W8 O27 105.5(3) . .
O8 W8 O19 103.3(3) . .
O27 W8 O19 88.2(3) . .
O8 W8 O14 99.4(3) . .
O27 W8 O14 92.5(3) . .
O19 W8 O14 156.2(3) . .
O8 W8 O15 98.4(3) . .
O27 W8 O15 156.0(2) . .
O19 W8 O15 86.1(3) . .
O14 W8 O15 83.7(3) . .
O8 W8 O38 168.6(3) . .
O27 W8 O38 83.8(2) . .
O19 W8 O38 83.3(2) . .
O14 W8 O38 73.1(2) . .
O15 W8 O38 72.4(2) . .
O9 W9 O26 105.6(3) . .
O9 W9 O22 101.4(3) . .
O26 W9 O22 86.2(2) . .
O9 W9 O25 99.7(3) . .
O26 W9 O25 154.7(3) . .
O22 W9 O25 87.9(2) . .
O9 W9 O14 100.6(3) . .
O26 W9 O14 92.4(3) . .
O22 W9 O14 157.5(3) . .
O25 W9 O14 83.9(2) . .
O9 W9 O38 169.3(2) . .
O26 W9 O38 83.2(2) . .
O22 W9 O38 85.1(2) . .
O25 W9 O38 71.8(2) . .
O14 W9 O38 72.5(2) . .
O10 W10 O34 101.1(3) . .
O10 W10 O28 99.7(3) . .
O34 W10 O28 93.9(3) . .
O10 W10 O17 102.9(3) . .
O34 W10 O17 94.8(2) . .
O28 W10 O17 153.7(2) . .
O10 W10 O27 95.9(3) . .
O34 W10 O27 163.0(2) . .
O28 W10 O27 84.4(2) . .
O17 W10 O27 80.1(2) . .
O10 W10 O39 172.1(3) . .
O34 W10 O39 83.3(2) . .
O28 W10 O39 73.3(2) . .
O17 W10 O39 83.1(2) . .
O27 W10 O39 80.0(2) . .
O11 W11 O35 102.0(3) . .
O11 W11 O28 101.2(3) . .
O35 W11 O28 93.9(3) . .
O11 W11 O24 101.0(3) . .
O35 W11 O24 94.0(2) . .
O28 W11 O24 154.3(2) . .
O11 W11 O26 96.9(3) . .
O35 W11 O26 160.9(2) . .
O28 W11 O26 84.4(2) . .
O24 W11 O26 80.2(2) . .
O11 W11 O39 172.6(2) . .
O35 W11 O39 81.9(2) . .
O28 W11 O39 72.1(2) . .
O24 W11 O39 84.8(2) . .
O26 W11 O39 79.5(2) . .
W3 O12 W7 153.5(4) . .
W6 O13 W4 128.8(3) . .
W8 O14 W9 124.8(3) . .
W7 O15 W8 125.1(3) . .
W5 O16 W3 151.2(3) . .
W6 O17 W10 155.5(4) . .
W7 O18 W5 150.4(3) . .
W8 O19 W6 148.5(3) . .
W5 O20 W6 124.1(3) . .
W5 O21 W4 127.9(3) . .
W1 O22 W9 148.9(4) . .
W1 O23 W3 125.4(3) . .
W1 O24 W11 154.3(3) . .
W7 O25 W9 126.0(3) . .
W9 O26 W11 153.4(4) . .
W8 O27 W10 152.4(3) . .
W10 O28 W11 121.8(3) . .
W1 O29 W2 125.9(3) . .
W3 O30 W2 128.1(3) . .
W2 O31 W4 143.1(3) . .
W2 O32 Sm1 159.7(3) . .
W4 O33 Sm1 159.2(3) . .
W10 O34 Sm1 137.5(3) . .
W11 O35 Sm1 138.5(2) . .
P1 O36 W1 125.9(3) . .
P1 O36 W3 127.5(3) . .
W1 O36 W3 88.17(19) . .
P1 O36 W2 124.8(3) . .
W1 O36 W2 89.20(16) . .
W3 O36 W2 89.22(17) . .
P1 O37 W6 125.3(3) . .
P1 O37 W4 124.0(3) . .
W6 O37 W4 90.1(2) . .
P1 O37 W5 128.2(3) . .
W6 O37 W5 88.57(16) . .
W4 O37 W5 88.80(18) . .
P1 O38 W9 124.7(3) . .
P1 O38 W7 127.3(3) . .
W9 O38 W7 89.8(2) . .
P1 O38 W8 124.5(3) . .
W9 O38 W8 89.36(19) . .
W7 O38 W8 89.82(17) . .
P1 O39 W10 130.3(3) . .
P1 O39 W11 128.0(3) . .
W10 O39 W11 90.17(17) . .
C21 O40 Sm1 132.2(5) . .
C21 O40 Sm1 92.5(5) . 3_666
Sm1 O40 Sm1 111.4(2) . 3_666
C21 O41 Sm1 94.7(5) . 3_666
O41 C21 O40 120.5(7) . .
O41 C21 C22 121.2(8) . .
O40 C21 C22 118.2(8) . .
O41 C21 Sm1 59.7(4) . 3_666
O40 C21 Sm1 60.9(4) . 3_666
C22 C21 Sm1 172.4(6) . 3_666
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 N1 C1 108.6(9) . .
C3 N1 C4 109.6(8) . .
C1 N1 C4 110.1(9) . .
C3 N1 C2 111.0(9) . .
C1 N1 C2 109.4(8) . .
C4 N1 C2 108.3(9) . .
C8 N2 C5 106.9(12) . .
C8 N2 C6 116.7(11) . .
C5 N2 C6 98.6(11) . .
C8 N2 C7 117.4(11) . .
C5 N2 C7 98.4(10) . .
C6 N2 C7 114.5(11) . .
C12 N3 C10 110.0(10) . .
C12 N3 C11 118.5(11) . .
C10 N3 C11 117.5(12) . .
C12 N3 C9 102.0(11) . .
C10 N3 C9 105.0(11) . .
C11 N3 C9 101.1(10) . .
C14 N4 C15 104.1(12) . .
C14 N4 C13 110.6(13) . .
C15 N4 C13 103.3(12) . .
C14 N4 C16 114.0(12) . .
C15 N4 C16 114.2(13) . .
C13 N4 C16 110.0(11) . .
C17 N5 C18 123.9(9) . .
C17 N5 C19 106.3(6) . .
C18 N5 C19 104.1(7) . .
C17 N5 C20 105.7(7) . .
C18 N5 C20 103.6(6) . .
C19 N5 C20 113.6(8) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 H10A 109.5 . .
N3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C12 H12A 109.5 . .
N3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N4 C13 H13A 109.5 . .
N4 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N4 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N4 C14 H14A 109.5 . .
N4 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N4 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N4 C15 H15A 109.5 . .
N4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 H16A 109.5 . .
N4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N5 C17 H17A 109.5 . .
N5 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N5 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N5 C18 H18A 109.5 . .
N5 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N5 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N5 C19 H19A 109.5 . .
N5 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N5 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N5 C20 H20A 109.5 . .
N5 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N5 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O33 2.365(5) .
Sm1 O32 2.384(5) .
Sm1 O34 2.386(5) .
Sm1 O35 2.405(6) .
Sm1 O1W 2.473(6) .
Sm1 O41 2.501(6) 3_666
Sm1 O40 2.504(7) .
Sm1 O40 2.524(6) 3_666
Sm1 C21 2.885(8) 3_666
P1 O39 1.504(5) .
P1 O36 1.535(6) .
P1 O37 1.538(6) .
P1 O38 1.543(6) .
W1 O1 1.714(6) .
W1 O22 1.871(6) .
W1 O24 1.873(5) .
W1 O23 1.910(5) .
W1 O29 1.923(6) .
W1 O36 2.416(6) .
W2 O2 1.706(6) .
W2 O32 1.736(5) .
W2 O31 1.919(6) .
W2 O29 1.949(7) .
W2 O30 2.058(6) .
W2 O36 2.494(5) .
W3 O3 1.711(6) .
W3 O30 1.829(6) .
W3 O12 1.903(6) .
W3 O16 1.922(6) .
W3 O23 1.928(6) .
W3 O36 2.486(5) .
W4 O4 1.727(7) .
W4 O33 1.738(5) .
W4 O31 1.919(6) .
W4 O13 1.974(5) .
W4 O21 2.046(6) .
W4 O37 2.483(6) .
W5 O5 1.699(6) .
W5 O21 1.827(7) .
W5 O16 1.914(6) .
W5 O20 1.927(6) .
W5 O18 1.961(7) .
W5 O37 2.493(5) .
W6 O6 1.678(6) .
W6 O13 1.853(6) .
W6 O17 1.866(5) .
W6 O19 1.932(6) .
W6 O20 1.937(5) .
W6 O37 2.394(5) .
W7 O7 1.697(7) .
W7 O18 1.887(7) .
W7 O25 1.906(6) .
W7 O12 1.921(6) .
W7 O15 1.935(6) .
W7 O38 2.431(5) .
W8 O8 1.721(6) .
W8 O27 1.809(6) .
W8 O19 1.888(6) .
W8 O14 1.906(7) .
W8 O15 1.936(6) .
W8 O38 2.435(5) .
W9 O9 1.718(7) .
W9 O26 1.803(6) .
W9 O22 1.941(6) .
W9 O25 1.943(5) .
W9 O14 1.953(6) .
W9 O38 2.429(6) .
W10 O10 1.728(6) .
W10 O34 1.734(6) .
W10 O28 1.913(6) .
W10 O17 1.956(6) .
W10 O27 2.071(6) .
W10 O39 2.361(5) .
W11 O11 1.702(6) .
W11 O35 1.739(6) .
W11 O28 1.940(6) .
W11 O24 1.956(5) .
W11 O26 2.078(6) .
W11 O39 2.392(5) .
O40 C21 1.290(10) .
O40 Sm1 2.524(6) 3_666
O41 C21 1.249(11) .
O41 Sm1 2.501(6) 3_666
C21 C22 1.531(12) .
C21 Sm1 2.885(8) 3_666
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N1 C3 1.417(13) .
N1 C1 1.459(16) .
N1 C4 1.483(12) .
N1 C2 1.497(15) .
N2 C8 1.369(17) .
N2 C5 1.445(17) .
N2 C6 1.466(19) .
N2 C7 1.491(16) .
N3 C12 1.468(18) .
N3 C10 1.493(15) .
N3 C11 1.502(17) .
N3 C9 1.509(18) .
N4 C14 1.406(19) .
N4 C15 1.425(19) .
N4 C13 1.45(2) .
N4 C16 1.491(16) .
N5 C17 1.450(7) .
N5 C18 1.452(7) .
N5 C19 1.458(7) .
N5 C20 1.462(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
