#------------------------------------------------------------------------------
#$Date: 2021-05-31 11:41:46 +0300 (Mon, 31 May 2021) $
#$Revision: 265630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/30/1563002.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_1563002
loop_
_publ_author_name
'Tang, Qun'
'Liu, Shu-Xia'
'Liang, Da-Dong'
'Ma, Feng-Ji'
'Ren, Guo-Jian'
'Wei, Feng'
'Yang, Yuan'
'Li, Cong-Cong'
_publ_section_title
;
 Lanthanide-organic complexes based on polyoxometalates: Solvent effect on
 the luminescence properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              85
_journal_page_last               91
_journal_paper_doi               10.1016/j.jssc.2012.02.006
_journal_volume                  190
_journal_year                    2012
_chemical_formula_moiety         'C52 H68 N16 O32 Sm2, O19 W6 '
_chemical_formula_sum            'C52 H68 N16 O51 Sm2 W6'
_chemical_formula_weight         3136.99
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 123.822(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   29.260(5)
_cell_length_b                   14.698(5)
_cell_length_c                   24.363(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.79
_cell_volume                     8705(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_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_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.1304
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17540
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    9.329
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_meas      2.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.758
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1160
_refine_ls_number_reflns         11099
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.758
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0339
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                6448
_reflns_number_total             7762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-190-85.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1563002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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 0.6137(10) 0.818(2) 0.2433(15) 0.059(8) Uani 1 1 d . . .
H1 H 0.6051 0.8263 0.2007 0.071 Uiso 1 1 calc R . .
C2 C 0.8083(10) 0.5477(17) 0.2878(13) 0.039(7) Uani 1 1 d . . .
C3 C 0.7580(11) 0.745(2) 0.4064(14) 0.054(8) Uani 1 1 d . . .
H3 H 0.7707 0.7850 0.3880 0.065 Uiso 1 1 calc R . .
C4 C 0.8710(9) 0.5326(16) 0.3390(13) 0.037(7) Uani 1 1 d . . .
C5 C 0.8892(11) 0.5266(16) 0.4052(17) 0.048(9) Uani 1 1 d . . .
H5 H 0.8650 0.5329 0.4183 0.057 Uiso 1 1 calc R . .
C6 C 0.9448(15) 0.5110(16) 0.4510(16) 0.041(8) Uani 1 1 d . . .
C7 C 0.9055(10) 0.5278(19) 0.3182(15) 0.043(9) Uani 1 1 d . . .
H7 H 0.8931 0.5333 0.2740 0.052 Uiso 1 1 calc R . .
C8 C 0.7826(16) 0.860(2) 0.4894(17) 0.108(15) Uani 1 1 d . . .
H8A H 0.8213 0.8555 0.5224 0.162 Uiso 1 1 calc R . .
H8B H 0.7640 0.8793 0.5098 0.162 Uiso 1 1 calc R . .
H8C H 0.7762 0.9035 0.4565 0.162 Uiso 1 1 calc R . .
C9 C 0.6752(10) 0.4579(18) 0.1476(12) 0.037(7) Uani 1 1 d . . .
C10 C 0.6278(9) 0.3384(18) 0.1744(11) 0.039(7) Uani 1 1 d . . .
H10 H 0.6281 0.3781 0.2043 0.047 Uiso 1 1 calc R . .
C11 C 0.6519(10) 0.3643(18) 0.1404(14) 0.044(7) Uani 1 1 d . . .
C12 C 0.6504(9) 0.3050(16) 0.0975(11) 0.043(7) Uani 1 1 d . . .
H12 H 0.6653 0.3224 0.0738 0.052 Uiso 1 1 calc R . .
C13 C 0.6274(10) 0.2177(17) 0.0869(15) 0.041(7) Uani 1 1 d . . .
C14 C 0.6036(12) 0.192(2) 0.1207(16) 0.045(9) Uani 1 1 d . . .
H14 H 0.5880 0.1353 0.1148 0.054 Uiso 1 1 calc R . .
C15 C 0.8120(11) 0.4147(19) 0.1416(16) 0.065(10) Uani 1 1 d . . .
H15 H 0.7999 0.3923 0.1671 0.078 Uiso 1 1 calc R . .
C16 C 0.6040(8) 0.255(2) 0.1631(16) 0.053(9) Uani 1 1 d . . .
C17 C 0.5990(16) 0.8615(18) 0.3270(19) 0.101(14) Uani 1 1 d . . .
H17A H 0.6108 0.8007 0.3432 0.151 Uiso 1 1 calc R . .
H17B H 0.5645 0.8733 0.3217 0.151 Uiso 1 1 calc R . .
H17C H 0.6260 0.9041 0.3578 0.151 Uiso 1 1 calc R . .
C18 C 0.6225(10) 0.6902(16) 0.1018(18) 0.048(10) Uani 1 1 d . . .
C19 C 0.5639(9) 0.7101(14) 0.0438(13) 0.037(6) Uani 1 1 d . . .
C20 C 0.5250(11) 0.7280(15) 0.0559(13) 0.050(7) Uani 1 1 d . . .
H20 H 0.5343 0.7303 0.0991 0.061 Uiso 1 1 calc R . .
C21 C 0.8724(9) 0.410(2) 0.1054(17) 0.104(14) Uani 1 1 d . . .
H21A H 0.8598 0.3708 0.0678 0.155 Uiso 1 1 calc R . .
H21B H 0.9119 0.4103 0.1321 0.155 Uiso 1 1 calc R . .
H21C H 0.8589 0.4702 0.0906 0.155 Uiso 1 1 calc R . .
C22 C 0.8798(16) 0.299(2) 0.1842(19) 0.13(2) Uani 1 1 d . . .
H22A H 0.8804 0.3022 0.2240 0.196 Uiso 1 1 calc R . .
H22B H 0.9169 0.2977 0.1954 0.196 Uiso 1 1 calc R . .
H22C H 0.8611 0.2443 0.1606 0.196 Uiso 1 1 calc R . .
C23 C 0.7392(13) 0.476(2) 0.3897(15) 0.072(9) Uani 1 1 d . . .
H23 H 0.7563 0.5238 0.4190 0.086 Uiso 1 1 calc R . .
C24 C 0.5567(16) 0.943(3) 0.224(2) 0.125(19) Uani 1 1 d . . .
H24A H 0.5653 0.9976 0.2493 0.188 Uiso 1 1 calc R . .
H24B H 0.5192 0.9262 0.2055 0.188 Uiso 1 1 calc R . .
H24C H 0.5616 0.9536 0.1884 0.188 Uiso 1 1 calc R . .
C25 C 0.7378(15) 0.318(3) 0.371(2) 0.126(19) Uani 1 1 d . . .
H25A H 0.7024 0.3321 0.3323 0.189 Uiso 1 1 calc R . .
H25B H 0.7342 0.2697 0.3950 0.189 Uiso 1 1 calc R . .
H25C H 0.7623 0.2997 0.3588 0.189 Uiso 1 1 calc R . .
C26 C 0.7524(9) 0.7823(18) 0.2242(14) 0.047(7) Uani 1 1 d . . .
C27 C 0.7474(10) 0.886(2) 0.2211(14) 0.045(7) Uani 1 1 d . . .
C28 C 0.7298(8) 0.9306(16) 0.2568(12) 0.037(6) Uani 1 1 d . . .
H28 H 0.7221 0.8981 0.2835 0.045 Uiso 1 1 calc R . .
C29 C 0.5494(10) 0.7141(15) -0.0205(13) 0.050(7) Uani 1 1 d . . .
H29 H 0.5755 0.7056 -0.0304 0.060 Uiso 1 1 calc R . .
C30 C 0.5559(13) 0.5459(19) 0.1855(18) 0.064(11) Uani 1 1 d . . .
H30 H 0.5576 0.5060 0.1571 0.077 Uiso 1 1 calc R . .
C31 C 0.5008(9) 0.623(2) 0.2097(17) 0.092(11) Uani 1 1 d . . .
H31A H 0.5324 0.6191 0.2543 0.139 Uiso 1 1 calc R . .
H31B H 0.4684 0.6069 0.2084 0.139 Uiso 1 1 calc R . .
H31C H 0.4972 0.6839 0.1936 0.139 Uiso 1 1 calc R . .
C32 C 0.4553(12) 0.530(3) 0.1109(15) 0.101(19) Uani 1 1 d . . .
H32A H 0.4336 0.5806 0.0839 0.152 Uiso 1 1 calc R . .
H32B H 0.4348 0.4960 0.1239 0.152 Uiso 1 1 calc R . .
H32C H 0.4642 0.4915 0.0864 0.152 Uiso 1 1 calc R . .
C33 C 0.7427(12) 0.719(2) 0.4910(18) 0.117(15) Uani 1 1 d . . .
H33A H 0.7060 0.6988 0.4590 0.175 Uiso 1 1 calc R . .
H33B H 0.7428 0.7554 0.5239 0.175 Uiso 1 1 calc R . .
H33C H 0.7665 0.6678 0.5116 0.175 Uiso 1 1 calc R . .
C34 C 0.7242(10) 1.0245(18) 0.2518(13) 0.038(7) Uani 1 1 d . . .
C35 C 0.7343(9) 1.0729(19) 0.2120(14) 0.050(8) Uani 1 1 d . . .
H35 H 0.7285 1.1355 0.2070 0.060 Uiso 1 1 calc R . .
C36 C 0.7528(9) 1.0278(17) 0.1800(14) 0.036(7) Uani 1 1 d . . .
C37 C 0.7055(12) 0.782(3) 0.013(2) 0.13(2) Uani 1 1 d . . .
H37 H 0.6705 0.7588 -0.0031 0.161 Uiso 1 1 calc R . .
C38 C 0.7643(10) 0.8795(16) -0.0032(17) 0.118(14) Uani 1 1 d . . .
H38A H 0.7910 0.8874 0.0432 0.177 Uiso 1 1 calc R . .
H38B H 0.7619 0.9343 -0.0262 0.177 Uiso 1 1 calc R . .
H38C H 0.7752 0.8300 -0.0192 0.177 Uiso 1 1 calc R . .
C39 C 0.662(3) 0.898(5) -0.069(4) 0.38(9) Uani 1 1 d . . .
H39A H 0.6312 0.8597 -0.0799 0.569 Uiso 1 1 calc R . .
H39B H 0.6648 0.9030 -0.1058 0.569 Uiso 1 1 calc R . .
H39C H 0.6564 0.9572 -0.0566 0.569 Uiso 1 1 calc R . .
C40 C 0.7612(11) 0.935(2) 0.1845(14) 0.048(9) Uani 1 1 d . . .
H40 H 0.7757 0.9065 0.1633 0.058 Uiso 1 1 calc R . .
C41 C 0.6652(11) 0.504(2) -0.0195(14) 0.062(9) Uani 1 1 d . . .
H41 H 0.6761 0.4538 0.0082 0.074 Uiso 1 1 calc R . .
C42 C 0.6085(15) 0.568(3) -0.128(2) 0.117(18) Uani 1 1 d . . .
H42A H 0.5692 0.5730 -0.1517 0.176 Uiso 1 1 calc R . .
H42B H 0.6184 0.5587 -0.1595 0.176 Uiso 1 1 calc R . .
H42C H 0.6251 0.6235 -0.1043 0.176 Uiso 1 1 calc R . .
C43 C 0.6045(14) 0.406(3) -0.1119(16) 0.132(19) Uani 1 1 d . . .
H43A H 0.6324 0.3679 -0.1092 0.198 Uiso 1 1 calc R . .
H43B H 0.5750 0.4138 -0.1574 0.198 Uiso 1 1 calc R . .
H43C H 0.5906 0.3774 -0.0885 0.198 Uiso 1 1 calc R . .
C44 C 0.8040(15) 0.3782(18) 0.477(2) 0.093(15) Uani 1 1 d . . .
H44A H 0.8132 0.4334 0.5024 0.139 Uiso 1 1 calc R . .
H44B H 0.8351 0.3579 0.4772 0.139 Uiso 1 1 calc R . .
H44C H 0.7941 0.3323 0.4969 0.139 Uiso 1 1 calc R . .
C45 C 0.9815(12) 0.5085(16) 0.4309(17) 0.048(9) Uani 1 1 d . . .
H45 H 1.0193 0.5029 0.4610 0.058 Uiso 1 1 calc R . .
C46 C 0.9587(12) 0.5147(18) 0.3661(18) 0.051(9) Uani 1 1 d . . .
C47 C 0.4699(9) 0.7433(19) 0.0024(15) 0.053(7) Uani 1 1 d . . .
C48 C 0.4560(10) 0.745(2) -0.061(2) 0.069(12) Uani 1 1 d . . .
H48 H 0.4199 0.7554 -0.0959 0.083 Uiso 1 1 calc R . .
C49 C 0.4949(14) 0.7311(18) -0.0701(14) 0.068(11) Uani 1 1 d . . .
C50 C 0.8608(10) 0.721(2) 0.1637(12) 0.076(9) Uani 1 1 d . . .
H50 H 0.8423 0.7738 0.1610 0.091 Uiso 1 1 calc R . .
C51 C 0.9398(13) 0.6525(19) 0.177(2) 0.104(14) Uani 1 1 d . . .
H51A H 0.9772 0.6703 0.1951 0.156 Uiso 1 1 calc R . .
H51B H 0.9244 0.6260 0.1342 0.156 Uiso 1 1 calc R . .
H51C H 0.9390 0.6087 0.2058 0.156 Uiso 1 1 calc R . .
C52 C 0.9308(11) 0.8208(18) 0.1774(13) 0.093(9) Uani 1 1 d . . .
H52A H 0.9107 0.8640 0.1857 0.139 Uiso 1 1 calc R . .
H52B H 0.9277 0.8365 0.1372 0.139 Uiso 1 1 calc R . .
H52C H 0.9689 0.8218 0.2134 0.139 Uiso 1 1 calc R . .
N1 N 0.5926(9) 0.8708(15) 0.2652(14) 0.053(7) Uani 1 1 d . . .
N2 N 0.7618(9) 0.7729(14) 0.4590(13) 0.060(7) Uani 1 1 d . . .
N3 N 0.8521(11) 0.3752(16) 0.1444(12) 0.058(8) Uani 1 1 d . . .
N4 N 0.5805(13) 0.229(3) 0.1980(19) 0.084(12) Uani 1 1 d . . .
N5 N 0.6295(11) 0.156(2) 0.0426(14) 0.069(8) Uani 1 1 d . . .
N6 N 0.7588(11) 0.3944(19) 0.4111(13) 0.054(7) Uani 1 1 d . . .
N7 N 0.5069(8) 0.5645(14) 0.1710(11) 0.049(6) Uani 1 1 d . . .
N8 N 0.7106(12) 0.860(2) -0.0148(18) 0.126(18) Uani 1 1 d . . .
N9 N 0.6276(8) 0.493(2) -0.0829(13) 0.082(10) Uani 1 1 d . . .
N10 N 0.9993(12) 0.5118(18) 0.347(2) 0.090(11) Uani 1 1 d . . .
N11 N 0.4254(11) 0.7552(19) 0.0120(19) 0.091(10) Uani 1 1 d . . .
N12 N 0.4825(14) 0.729(3) -0.1400(14) 0.114(13) Uani 1 1 d . . .
N13 N 0.9664(13) 0.5080(18) 0.5200(13) 0.074(9) Uani 1 1 d . . .
N14 N 0.7038(8) 1.0647(18) 0.2880(14) 0.053(7) Uani 1 1 d . . .
N15 N 0.7644(12) 1.079(2) 0.1380(15) 0.071(9) Uani 1 1 d . . .
N16 N 0.9085(10) 0.7303(17) 0.1714(11) 0.061(6) Uani 1 1 d . . .
O1 O 0.4844(7) 0.4932(10) 0.8903(11) 0.074(6) Uani 1 1 d . . .
O2 O 0.3979(8) 0.3790(16) 0.9841(10) 0.092(8) Uani 1 1 d . . .
O3 O 0.4321(6) 0.3609(12) 0.9046(9) 0.040(4) Uani 1 1 d . . .
O4 O 0.4496(7) 0.5101(12) 0.9710(10) 0.081(8) Uani 1 1 d . . .
O5 O 0.5376(7) 0.3478(11) 0.9524(9) 0.058(5) Uani 1 1 d . . .
O6 O 0.4860(5) 0.2136(12) 0.9684(9) 0.054(5) Uani 1 1 d . . .
O7 O 0.4126(6) 0.2072(11) 0.8397(9) 0.060(5) Uani 1 1 d . . .
O8 O 0.2987(7) 0.2124(15) 0.7808(12) 0.097(9) Uani 1 1 d . . .
O9 O 0.4093(10) 0.4952(16) 0.7477(10) 0.125(9) Uani 1 1 d . . .
O10 O 0.6969(6) 0.4781(11) 0.1182(8) 0.046(5) Uani 1 1 d . . .
O11 O 0.7880(7) 0.4842(12) 0.1048(10) 0.058(5) Uani 1 1 d . . .
O12 O 0.8377(6) 0.6472(12) 0.1597(10) 0.064(6) Uani 1 1 d . . .
O13 O 0.7645(7) 0.7477(11) 0.1883(9) 0.058(5) Uani 1 1 d . . .
O14 O 0.6563(7) 0.6759(12) 0.0883(8) 0.065(5) Uani 1 1 d . . .
O15 O 0.7799(6) 0.5617(12) 0.3112(9) 0.053(5) Uani 1 1 d . . .
O16 O 0.6315(8) 0.6882(16) 0.1582(10) 0.069(7) Uani 1 1 d . . .
O17 O 0.5987(9) 0.5736(16) 0.2307(11) 0.083(7) Uani 1 1 d . . .
O18 O 0.6996(7) 0.4935(12) 0.3336(10) 0.061(6) Uani 1 1 d . . .
O19 O 0.7394(7) 0.6721(14) 0.3779(9) 0.061(6) Uani 1 1 d . . .
O20 O 0.6463(9) 0.7546(17) 0.2793(11) 0.086(9) Uani 1 1 d . . .
O21 O 0.5052(7) 0.3658(13) 1.0347(9) 0.065(6) Uani 1 1 d . . .
O22 O 0.3599(6) 0.3544(11) 0.7754(7) 0.054(5) Uani 1 1 d . . .
O23 O 0.4662(7) 0.3403(12) 0.8241(9) 0.065(6) Uani 1 1 d . . .
O24 O 0.3372(9) 0.5410(15) 0.9177(14) 0.127(11) Uani 1 1 d . . .
O25 O 0.7403(7) 0.7404(11) 0.2607(10) 0.063(6) Uani 1 1 d . . .
O26 O 0.6740(7) 0.5094(10) 0.1902(10) 0.053(5) Uani 1 1 d . . .
O27 O 0.3797(7) 0.2264(13) 0.9173(11) 0.068(6) Uani 1 1 d . . .
O28 O 0.3270(7) 0.3734(13) 0.8568(11) 0.075(6) Uani 1 1 d . . .
O29 O 0.5246(8) 0.1776(17) 0.8867(11) 0.098(9) Uani 1 1 d . . .
O30 O 0.7939(6) 0.5548(12) 0.2303(9) 0.044(5) Uani 1 1 d . . .
O31 O 0.5662(7) 0.5084(13) 1.0285(11) 0.102(9) Uani 1 1 d . . .
O32 O 0.5719(9) 0.2854(17) 0.2269(14) 0.106(9) Uani 1 1 d . . .
O33 O 0.5660(9) 0.1473(15) 0.1957(14) 0.110(10) Uani 1 1 d . . .
O34 O 0.6179(8) 0.0750(15) 0.0448(12) 0.099(9) Uani 1 1 d . . .
O35 O 0.6438(10) 0.1822(15) 0.0074(13) 0.084(8) Uani 1 1 d . . .
O36 O 0.3776(7) 0.5052(12) 0.8409(10) 0.064(6) Uani 1 1 d . . .
O37 O 0.7431(10) 0.7439(14) 0.0569(12) 0.081(7) Uani 1 1 d . . .
O38 O 0.6865(8) 0.5780(13) 0.0047(10) 0.065(6) Uani 1 1 d . . .
O39 O 0.4548(11) 0.223(2) 1.0603(13) 0.128(10) Uani 1 1 d . . .
O40 O 1.0466(8) 0.5277(15) 0.3842(10) 0.102(7) Uani 1 1 d . . .
O41 O 0.9793(10) 0.491(2) 0.2885(14) 0.112(12) Uani 1 1 d . . .
O42 O 0.4419(11) 0.756(2) 0.0718(13) 0.112(10) Uani 1 1 d . . .
O43 O 0.3811(9) 0.7727(16) -0.0326(13) 0.128(9) Uani 1 1 d . . .
O44 O 0.4381(15) 0.742(3) -0.1821(16) 0.20(2) Uani 1 1 d . . .
O45 O 0.5184(11) 0.7281(19) -0.1502(9) 0.136(10) Uani 1 1 d . . .
O46 O 1.0177(11) 0.4998(18) 0.5592(13) 0.113(10) Uani 1 1 d . . .
O47 O 0.9344(8) 0.5091(16) 0.5380(10) 0.117(8) Uani 1 1 d . . .
O48 O 0.6969(7) 1.1508(15) 0.2809(11) 0.085(8) Uani 1 1 d . . .
O49 O 0.6978(9) 1.0218(17) 0.3252(14) 0.102(9) Uani 1 1 d . . .
O50 O 0.7862(14) 1.0402(19) 0.1138(15) 0.122(12) Uani 1 1 d . . .
O51 O 0.7568(8) 1.1597(14) 0.1321(10) 0.079(6) Uani 1 1 d . . .
Sm1 Sm 0.74481(5) 0.61337(9) 0.12269(6) 0.0346(3) Uani 1 1 d . . .
Sm2 Sm 0.68979(5) 0.62181(9) 0.26457(6) 0.0380(4) Uani 1 1 d . . .
W1 W 0.50914(4) 0.44663(8) 0.97494(6) 0.0587(4) Uani 1 1 d . . .
W2 W 0.48642(4) 0.25576(8) 0.89440(6) 0.0547(4) Uani 1 1 d . . .
W3 W 0.35500(4) 0.27195(9) 0.83336(6) 0.0566(4) Uani 1 1 d . . .
W4 W 0.41888(5) 0.44081(9) 0.81466(6) 0.0642(4) Uani 1 1 d . . .
W5 W 0.44538(5) 0.27952(9) 0.99369(6) 0.0644(4) Uani 1 1 d . . .
W6 W 0.37730(5) 0.46369(10) 0.91364(7) 0.0753(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 O20 121(3) . .
O30 C2 O15 128(2) . .
O30 C2 C4 116(2) . .
O15 C2 C4 116(2) . .
O19 C3 N2 127(3) . .
C7 C4 C5 123(2) . .
C7 C4 C2 120(2) . .
C5 C4 C2 117(2) . .
C6 C5 C4 118(3) . .
C5 C6 C45 120(3) . .
C5 C6 N13 120(3) . .
C45 C6 N13 119(3) . .
C46 C7 C4 115(3) . .
O26 C9 O10 125(3) . .
O26 C9 C11 115(3) . .
O10 C9 C11 120(2) . .
C16 C10 C11 120(3) . .
C12 C11 C10 118(2) . .
C12 C11 C9 120(3) . .
C10 C11 C9 121(3) . .
C11 C12 C13 123(3) . .
C14 C13 C12 119(3) . .
C14 C13 N5 121(3) . .
C12 C13 N5 120(3) . .
C13 C14 C16 118(3) . .
N3 C15 O11 122(3) . .
C10 C16 N4 119(3) . .
C10 C16 C14 123(3) . .
N4 C16 C14 118(3) . .
O16 C18 O14 126(3) . .
O16 C18 C19 118(2) . .
O14 C18 C19 116(3) . .
C29 C19 C20 118(2) . .
C29 C19 C18 123(2) . .
C20 C19 C18 119(3) . .
C47 C20 C19 120(2) . .
O18 C23 N6 125(3) . .
O13 C26 O25 127(3) . .
O13 C26 C27 116(3) . .
O25 C26 C27 117(3) . .
C40 C27 C28 120(3) . .
C40 C27 C26 120(3) . .
C28 C27 C26 120(3) . .
C34 C28 C27 119(2) . .
C19 C29 C49 119(3) . .
O17 C30 N7 128(3) . .
N14 C34 C28 115(3) . .
N14 C34 C35 123(3) . .
C28 C34 C35 121(3) . .
C36 C35 C34 118(3) . .
C35 C36 C40 124(3) . .
C35 C36 N15 118(3) . .
C40 C36 N15 118(3) . .
O37 C37 N8 123(3) . .
C36 C40 C27 118(3) . .
O38 C41 N9 123(3) . .
C46 C45 C6 116(3) . .
C7 C46 C45 128(3) . .
C7 C46 N10 118(3) . .
C45 C46 N10 114(3) . .
C20 C47 C48 121(2) . .
C20 C47 N11 122(3) . .
C48 C47 N11 117(3) . .
C49 C48 C47 117(3) . .
C48 C49 C29 125(3) . .
C48 C49 N12 121(3) . .
C29 C49 N12 114(3) . .
O12 C50 N16 126(3) . .
C1 N1 C24 119(3) . .
C1 N1 C17 125(3) . .
C24 N1 C17 116(3) . .
C3 N2 C33 122(3) . .
C3 N2 C8 125(3) . .
C33 N2 C8 113(3) . .
C15 N3 C22 124(3) . .
C15 N3 C21 120(2) . .
C22 N3 C21 116(2) . .
O33 N4 O32 120(3) . .
O33 N4 C16 120(3) . .
O32 N4 C16 120(3) . .
O34 N5 O35 123(3) . .
O34 N5 C13 116(3) . .
O35 N5 C13 120(3) . .
C23 N6 C44 122(3) . .
C23 N6 C25 123(3) . .
C44 N6 C25 115(3) . .
C30 N7 C31 120(2) . .
C30 N7 C32 124(3) . .
C31 N7 C32 116(2) . .
C37 N8 C39 117(4) . .
C37 N8 C38 118(2) . .
C39 N8 C38 121(3) . .
C41 N9 C43 123(3) . .
C41 N9 C42 121(3) . .
C43 N9 C42 116(3) . .
O40 N10 O41 122(3) . .
O40 N10 C46 123(4) . .
O41 N10 C46 115(3) . .
O42 N11 O43 126(3) . .
O42 N11 C47 113(3) . .
O43 N11 C47 120(4) . .
O44 N12 O45 120(3) . .
O44 N12 C49 116(3) . .
O45 N12 C49 122(3) . .
O46 N13 O47 123(3) . .
O46 N13 C6 117(3) . .
O47 N13 C6 119(3) . .
O49 N14 O48 123(3) . .
O49 N14 C34 122(3) . .
O48 N14 C34 114(3) . .
O50 N15 O51 121(3) . .
O50 N15 C36 119(3) . .
O51 N15 C36 120(3) . .
C50 N16 C52 120(3) . .
C50 N16 C51 120(3) . .
C52 N16 C51 120(2) . .
W1 O1 W4 118.0(9) . .
W5 O2 W6 116.2(11) . .
W4 O3 W1 90.3(6) . .
W4 O3 W2 90.0(6) . .
W1 O3 W2 89.9(5) . .
W4 O3 W3 89.8(7) . .
W1 O3 W3 179.0(9) . .
W2 O3 W3 89.1(7) . .
W4 O3 W5 179.2(9) . .
W1 O3 W5 90.1(7) . .
W2 O3 W5 89.4(6) . .
W3 O3 W5 89.8(6) . .
W6 O4 W1 117.9(9) . .
W2 O5 W1 117.5(8) . .
W5 O6 W2 118.6(9) . .
W3 O7 W2 118.6(8) . .
C9 O10 Sm1 130.7(17) . .
C15 O11 Sm1 129(2) . .
C50 O12 Sm1 131.4(17) . .
C18 O14 Sm1 147.6(19) . .
C2 O15 Sm2 132.7(17) . .
C18 O16 Sm2 142.6(18) . .
C30 O17 Sm2 144(2) . .
C23 O18 Sm2 127.5(18) . .
C3 O19 Sm2 135(2) . .
C1 O20 Sm2 137.0(19) . .
W1 O21 W5 115.6(9) . .
W3 O22 W4 117.7(8) . .
W4 O23 W2 116.2(9) . .
C26 O25 Sm2 144.7(18) . .
C9 O26 Sm2 164.4(18) . .
W3 O27 W5 118.4(9) . .
W6 O28 W3 118.2(9) . .
C2 O30 Sm1 157.0(17) . .
W4 O36 W6 119.5(8) . .
C37 O37 Sm1 129(2) . .
C41 O38 Sm1 126.0(18) . .
O30 Sm1 O12 78.1(6) . .
O30 Sm1 O10 74.0(6) . .
O12 Sm1 O10 134.6(5) . .
O30 Sm1 O11 81.9(7) . .
O12 Sm1 O11 68.8(6) . .
O10 Sm1 O11 72.3(6) . .
O30 Sm1 O38 146.0(6) . .
O12 Sm1 O38 113.0(7) . .
O10 Sm1 O38 76.3(6) . .
O11 Sm1 O38 73.6(6) . .
O30 Sm1 O14 113.5(6) . .
O12 Sm1 O14 145.6(6) . .
O10 Sm1 O14 79.2(6) . .
O11 Sm1 O14 142.4(6) . .
O38 Sm1 O14 76.2(6) . .
O30 Sm1 O37 141.8(7) . .
O12 Sm1 O37 72.1(7) . .
O10 Sm1 O37 144.0(7) . .
O11 Sm1 O37 108.1(6) . .
O38 Sm1 O37 69.8(7) . .
O14 Sm1 O37 81.4(7) . .
O26 Sm2 O25 111.1(7) . .
O26 Sm2 O15 78.1(6) . .
O25 Sm2 O15 74.8(6) . .
O26 Sm2 O18 83.3(6) . .
O25 Sm2 O18 141.0(6) . .
O15 Sm2 O18 73.1(6) . .
O26 Sm2 O16 74.2(7) . .
O25 Sm2 O16 74.6(7) . .
O15 Sm2 O16 127.1(7) . .
O18 Sm2 O16 143.9(7) . .
O26 Sm2 O17 79.6(7) . .
O25 Sm2 O17 144.4(7) . .
O15 Sm2 O17 140.4(7) . .
O18 Sm2 O17 72.1(7) . .
O16 Sm2 O17 76.3(8) . .
O26 Sm2 O19 148.3(6) . .
O25 Sm2 O19 80.0(7) . .
O15 Sm2 O19 76.5(6) . .
O18 Sm2 O19 71.5(7) . .
O16 Sm2 O19 137.0(7) . .
O17 Sm2 O19 109.1(7) . .
O26 Sm2 O20 142.2(7) . .
O25 Sm2 O20 78.7(7) . .
O15 Sm2 O20 138.4(7) . .
O18 Sm2 O20 112.6(7) . .
O16 Sm2 O20 73.6(7) . .
O17 Sm2 O20 73.8(8) . .
O19 Sm2 O20 67.7(7) . .
O31 W1 O21 101.2(11) . .
O31 W1 O1 105.0(10) . .
O21 W1 O1 153.7(7) . .
O31 W1 O5 103.2(9) . .
O21 W1 O5 88.1(8) . .
O1 W1 O5 85.7(7) . .
O31 W1 O4 104.7(9) . .
O21 W1 O4 84.5(9) . .
O1 W1 O4 89.1(8) . .
O5 W1 O4 152.0(7) . .
O31 W1 O3 178.5(10) . .
O21 W1 O3 77.3(7) . .
O1 W1 O3 76.4(7) . .
O5 W1 O3 76.8(7) . .
O4 W1 O3 75.2(7) . .
O29 W2 O5 105.5(9) . .
O29 W2 O6 103.6(10) . .
O5 W2 O6 87.0(7) . .
O29 W2 O7 103.1(9) . .
O5 W2 O7 151.4(7) . .
O6 W2 O7 86.5(7) . .
O29 W2 O23 103.7(10) . .
O5 W2 O23 85.9(7) . .
O6 W2 O23 152.6(7) . .
O7 W2 O23 87.3(7) . .
O29 W2 O3 178.5(10) . .
O5 W2 O3 75.8(6) . .
O6 W2 O3 75.6(7) . .
O7 W2 O3 75.6(7) . .
O23 W2 O3 77.1(7) . .
O8 W3 O7 104.9(9) . .
O8 W3 O22 102.2(10) . .
O7 W3 O22 87.1(8) . .
O8 W3 O27 105.5(11) . .
O7 W3 O27 86.9(8) . .
O22 W3 O27 152.2(7) . .
O8 W3 O28 103.5(10) . .
O7 W3 O28 151.7(7) . .
O22 W3 O28 87.0(8) . .
O27 W3 O28 85.6(9) . .
O8 W3 O3 177.7(9) . .
O7 W3 O3 76.7(6) . .
O22 W3 O3 76.0(6) . .
O27 W3 O3 76.2(7) . .
O28 W3 O3 75.0(7) . .
O9 W4 O36 107.1(10) . .
O9 W4 O22 102.3(9) . .
O36 W4 O22 86.2(8) . .
O9 W4 O23 101.4(10) . .
O36 W4 O23 151.5(7) . .
O22 W4 O23 86.5(7) . .
O9 W4 O1 105.9(10) . .
O36 W4 O1 87.7(8) . .
O22 W4 O1 151.7(8) . .
O23 W4 O1 85.8(7) . .
O9 W4 O3 177.7(10) . .
O36 W4 O3 74.8(7) . .
O22 W4 O3 76.5(6) . .
O23 W4 O3 76.8(7) . .
O1 W4 O3 75.3(8) . .
O39 W5 O2 102.1(11) . .
O39 W5 O6 105.2(10) . .
O2 W5 O6 152.7(9) . .
O39 W5 O21 102.1(12) . .
O2 W5 O21 87.1(8) . .
O6 W5 O21 87.2(8) . .
O39 W5 O27 105.3(12) . .
O2 W5 O27 85.8(8) . .
O6 W5 O27 87.0(8) . .
O21 W5 O27 152.5(8) . .
O39 W5 O3 178.1(11) . .
O2 W5 O3 76.3(8) . .
O6 W5 O3 76.5(7) . .
O21 W5 O3 77.1(7) . .
O27 W5 O3 75.5(7) . .
O24 W6 O4 104.1(10) . .
O24 W6 O36 101.9(12) . .
O4 W6 O36 89.4(9) . .
O24 W6 O28 103.5(10) . .
O4 W6 O28 152.3(7) . .
O36 W6 O28 87.0(9) . .
O24 W6 O2 105.5(13) . .
O4 W6 O2 84.8(9) . .
O36 W6 O2 152.6(7) . .
O28 W6 O2 85.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.28(3) .
C1 O20 1.27(3) .
C2 O30 1.22(3) .
C2 O15 1.26(3) .
C2 C4 1.56(3) .
C3 O19 1.23(3) .
C3 N2 1.29(3) .
C4 C7 1.36(3) .
C4 C5 1.39(4) .
C5 C6 1.39(4) .
C6 C45 1.41(4) .
C6 N13 1.43(4) .
C7 C46 1.34(4) .
C8 N2 1.43(3) .
C9 O26 1.30(3) .
C9 O10 1.23(3) .
C9 C11 1.50(3) .
C10 C16 1.36(3) .
C10 C11 1.41(3) .
C11 C12 1.34(3) .
C12 C13 1.41(3) .
C13 C14 1.39(4) .
C13 N5 1.44(4) .
C14 C16 1.38(4) .
C15 N3 1.28(3) .
C15 O11 1.28(3) .
C16 N4 1.41(4) .
C17 N1 1.42(4) .
C18 O16 1.25(3) .
C18 O14 1.22(3) .
C18 C19 1.53(3) .
C19 C29 1.38(3) .
C19 C20 1.35(3) .
C20 C47 1.42(3) .
C21 N3 1.46(3) .
C22 N3 1.41(3) .
C23 O18 1.23(3) .
C23 N6 1.30(3) .
C24 N1 1.44(4) .
C25 N6 1.38(4) .
C26 O13 1.22(3) .
C26 O25 1.28(3) .
C26 C27 1.53(3) .
C27 C40 1.37(4) .
C27 C28 1.40(3) .
C28 C34 1.39(3) .
C29 C49 1.39(4) .
C30 O17 1.19(3) .
C30 N7 1.30(3) .
C31 N7 1.36(3) .
C32 N7 1.49(3) .
C33 N2 1.42(3) .
C34 N14 1.44(3) .
C34 C35 1.36(4) .
C35 C36 1.35(3) .
C36 C40 1.38(3) .
C36 N15 1.46(4) .
C37 O37 1.16(3) .
C37 N8 1.39(4) .
C38 N8 1.46(3) .
C39 N8 1.41(5) .
C41 O38 1.23(3) .
C41 N9 1.32(3) .
C42 N9 1.44(4) .
C43 N9 1.43(4) .
C44 N6 1.42(4) .
C45 C46 1.33(4) .
C46 N10 1.49(4) .
C47 C48 1.35(5) .
C47 N11 1.46(3) .
C48 C49 1.30(4) .
C49 N12 1.53(4) .
C50 O12 1.25(3) .
C50 N16 1.31(3) .
C51 N16 1.42(3) .
C52 N16 1.45(3) .
N4 O33 1.26(3) .
N4 O32 1.20(3) .
N5 O34 1.24(3) .
N5 O35 1.21(3) .
N10 O40 1.18(3) .
N10 O41 1.24(4) .
N11 O42 1.25(4) .
N11 O43 1.17(3) .
N12 O44 1.14(3) .
N12 O45 1.21(3) .
N13 O46 1.26(3) .
N13 O47 1.24(3) .
N14 O49 1.19(3) .
N14 O48 1.28(3) .
N15 O50 1.23(3) .
N15 O51 1.19(3) .
O1 W1 1.89(2) .
O1 W4 1.932(18) .
O2 W5 1.94(2) .
O2 W6 1.93(2) .
O3 W4 2.322(18) .
O3 W1 2.304(17) .
O3 W2 2.328(17) .
O3 W3 2.334(18) .
O3 W5 2.313(18) .
O4 W6 1.899(18) .
O4 W1 1.929(19) .
O5 W2 1.927(17) .
O5 W1 1.902(17) .
O6 W5 1.883(16) .
O6 W2 1.913(18) .
O7 W3 1.866(16) .
O7 W2 1.935(15) .
O8 W3 1.664(17) .
O9 W4 1.69(2) .
O10 Sm1 2.401(16) .
O11 Sm1 2.450(17) .
O12 Sm1 2.390(16) .
O14 Sm1 2.416(18) .
O15 Sm2 2.385(14) .
O16 Sm2 2.38(2) .
O17 Sm2 2.42(2) .
O18 Sm2 2.435(17) .
O19 Sm2 2.412(19) .
O20 Sm2 2.46(2) .
O21 W1 1.931(19) .
O21 W5 1.930(18) .
O22 W3 1.925(16) .
O22 W4 1.916(15) .
O23 W4 1.948(17) .
O23 W2 1.923(18) .
O24 W6 1.676(17) .
O25 Sm2 2.322(17) .
O26 Sm2 2.301(18) .
O27 W3 1.87(2) .
O27 W5 1.95(2) .
O28 W6 1.891(19) .
O28 W3 1.935(18) .
O29 W2 1.682(18) .
O30 Sm1 2.341(18) .
O31 W1 1.699(16) .
O36 W4 1.905(19) .
O36 W6 1.88(2) .
O37 Sm1 2.48(2) .
O38 Sm1 2.45(2) .
O39 W5 1.70(2) .
