#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/86/4508619.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_4508619
loop_
_publ_author_name
'Wang, Jing-Ping'
'Duan, Xian-Ying'
'Du, Xiao-Di'
'Niu, Jing-Yang'
_publ_section_title
;
 Novel Rare Earth Germanotungstates and Organic Hybrid
 Derivatives:  Synthesis and Structures of M/[α-GeW11O39] (M = Nd,
 Sm, Y, Yb) and Sm/[α-GeW11O39](DMSO)
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2266
_journal_paper_doi               10.1021/cg050321s
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C6 H44 Ge O55 S3 Sm2.5 W11'
_chemical_formula_weight         3563.41
_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                 107.5200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8034(8)
_cell_length_b                   44.520(3)
_cell_length_c                   11.4867(7)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     6243.8(7)
_computing_cell_refinement       Raxis
_computing_data_collection       Raxis
_computing_data_reduction        Raxis
_computing_molecular_graphics    Texsan
_computing_publication_material  Texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  R-axis-IV
_diffrn_measurement_method       'Osillation frames'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30993
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    23.156
_exptl_absorpt_correction_T_max  0.2297
_exptl_absorpt_correction_T_min  0.0802
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6276
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.016
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.346
_refine_ls_extinction_coef       0.000017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10895
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0416
_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)+(0.0327P)²+180.3041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                9868
_reflns_number_total             10895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050321ssup2.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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_original_formula_sum        'C6 H44 Ge O55 S3 Sm2.50 W11'
_cod_database_code               4508619
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 0.99421(6) 0.863051(15) 0.46973(6) 0.01530(16) Uani 1 1 d .
Sm2 Sm 1.27075(5) 1.011282(15) 0.66791(6) 0.01389(15) Uani 1 1 d .
Sm3 Sm 0.5212(2) 0.76931(9) 0.2476(3) 0.0328(8) Uani 0.25 1 d P
Sm4 Sm 0.4565(2) 0.76218(6) 0.5306(2) 0.0144(6) Uani 0.25 1 d P
Ge1 Ge 0.99002(10) 0.87907(3) 0.83292(11) 0.0082(3) Uani 1 1 d U
W1 W 0.70352(4) 0.872199(12) 0.74306(5) 0.01528(13) Uani 1 1 d .
W2 W 0.84339(5) 0.826698(13) 0.96923(5) 0.01732(13) Uani 1 1 d .
W3 W 0.85129(5) 0.815217(12) 0.67847(5) 0.01559(13) Uani 1 1 d .
W4 W 0.98363(4) 0.894281(12) 1.13652(4) 0.01454(13) Uani 1 1 d U
W5 W 0.84236(4) 0.939216(12) 0.90983(4) 0.01355(12) Uani 1 1 d U
W6 W 1.11593(4) 0.942187(12) 1.00564(4) 0.01382(13) Uani 1 1 d U
W7 W 1.14785(5) 0.830519(13) 1.07470(5) 0.01726(13) Uani 1 1 d .
W8 W 1.27764(4) 0.878755(12) 0.94262(5) 0.01468(13) Uani 1 1 d .
W9 W 1.15020(5) 0.818696(12) 0.78159(5) 0.01573(13) Uani 1 1 d .
W10 W 0.84971(4) 0.924544(12) 0.58777(4) 0.01089(12) Uani 1 1 d .
W11 W 1.12113(4) 0.927979(11) 0.68254(4) 0.01013(12) Uani 1 1 d .
O1 O 0.5635(8) 0.8786(2) 0.6882(9) 0.026(2) Uani 1 1 d .
O2 O 0.7961(9) 0.8058(2) 1.0675(9) 0.032(3) Uani 1 1 d .
O3 O 0.8050(10) 0.7827(2) 0.6007(9) 0.032(3) Uani 1 1 d .
O4 O 0.9841(8) 0.8919(2) 1.2884(8) 0.023(2) Uani 1 1 d .
O5 O 0.7463(8) 0.9660(2) 0.9148(9) 0.022(2) Uani 1 1 d .
O6 O 1.2031(8) 0.9706(2) 1.0710(9) 0.026(2) Uani 1 1 d .
O7 O 1.1979(9) 0.8104(2) 1.2066(9) 0.029(2) Uani 1 1 d .
O8 O 1.4147(8) 0.8882(2) 0.9852(9) 0.023(2) Uani 1 1 d .
O9 O 1.2079(9) 0.7869(2) 0.7393(9) 0.028(2) Uani 1 1 d .
O10 O 0.7613(7) 0.9520(2) 0.5030(8) 0.017(2) Uani 1 1 d .
O11 O 1.2050(7) 0.9578(2) 0.6647(8) 0.018(2) Uani 1 1 d .
O12 O 1.1120(8) 0.8408(2) 0.6481(8) 0.020(2) Uani 1 1 d .
O13 O 0.7487(7) 0.9048(2) 0.8553(8) 0.0154(19) Uani 1 1 d .
O14 O 0.8853(8) 0.8387(2) 0.5713(9) 0.025(2) Uani 1 1 d .
O15 O 1.0952(8) 0.86626(19) 1.1340(8) 0.018(2) Uani 1 1 d .
O16 O 1.2783(7) 0.8533(2) 1.0786(8) 0.018(2) Uani 1 1 d .
O17 O 1.0895(8) 0.9252(2) 1.1532(9) 0.020(2) Uani 1 1 d U
O18 O 1.1769(8) 0.8047(2) 0.9605(8) 0.019(2) Uani 1 1 d .
O19 O 0.8841(8) 0.8638(2) 1.0617(8) 0.017(2) Uani 1 1 d .
O20 O 1.2828(7) 0.8427(2) 0.8515(8) 0.018(2) Uani 1 1 d .
O21 O 0.9750(7) 0.96188(19) 0.9769(8) 0.0146(19) Uani 1 1 d U
O22 O 1.1123(7) 0.9056(2) 0.5521(7) 0.016(2) Uani 1 1 d .
O23 O 0.7562(7) 0.8960(2) 0.6330(8) 0.0147(19) Uani 1 1 d .
O24 O 0.8236(8) 0.8011(2) 0.8389(8) 0.018(2) Uani 1 1 d .
O25 O 1.2216(7) 0.9006(2) 0.7951(8) 0.0150(19) Uani 1 1 d .
O26 O 1.0022(8) 0.8064(2) 0.7605(9) 0.022(2) Uani 1 1 d .
O27 O 0.7100(7) 0.83617(19) 0.6544(8) 0.0156(19) Uani 1 1 d .
O28 O 1.2172(8) 0.9097(2) 1.0161(8) 0.020(2) Uani 1 1 d .
O29 O 0.8654(7) 0.9019(2) 0.4656(8) 0.018(2) Uani 1 1 d U
O30 O 0.9977(7) 0.8184(2) 1.0225(8) 0.019(2) Uani 1 1 d .
O31 O 0.8705(8) 0.9228(2) 1.0776(8) 0.019(2) Uani 1 1 d U
O32 O 1.1082(7) 0.9453(2) 0.8443(8) 0.0145(19) Uani 1 1 d U
O33 O 0.7092(7) 0.8470(2) 0.8814(8) 0.018(2) Uani 1 1 d .
O34 O 0.8549(7) 0.94245(19) 0.7553(8) 0.0125(18) Uani 1 1 d U
O35 O 0.9830(7) 0.94799(19) 0.6104(7) 0.0122(18) Uani 1 1 d .
O36 O 0.8769(7) 0.85492(18) 0.8125(8) 0.0116(18) Uani 1 1 d .
O37 O 0.9889(7) 0.89690(19) 0.7002(8) 0.0127(18) Uani 1 1 d U
O38 O 1.1080(7) 0.85718(19) 0.8919(7) 0.0116(18) Uani 1 1 d .
O39 O 0.9840(7) 0.9056(2) 0.9440(7) 0.0138(4) Uani 1 1 d U
S1 S 1.0546(7) 0.78599(15) 0.3934(7) 0.0613(18) Uani 0.80 1 d PU
S1' S 0.9551(16) 0.7846(4) 0.3684(18) 0.027(4) Uani 0.20 1 d PU
S2 S 1.4575(3) 1.06815(10) 0.6461(4) 0.0333(9) Uani 1 1 d .
S3 S 1.4125(3) 0.95489(8) 0.8688(3) 0.0220(8) Uani 1 1 d .
O1A O 0.9940(13) 0.8138(3) 0.3865(13) 0.061(4) Uani 1 1 d .
O2A O 1.4392(8) 1.0362(2) 0.6824(9) 0.028(2) Uani 1 1 d .
O3A O 1.4142(9) 0.9852(2) 0.8076(9) 0.032(3) Uani 1 1 d .
C1 C 1.0137(19) 0.7597(5) 0.486(2) 0.0615(19) Uani 1 1 d U
H1A H 1.0154 0.7385 0.4685 0.074 Uiso 1 1 calc R
H1B H 1.0177 0.7652 0.5692 0.074 Uiso 1 1 calc R
C2 C 1.006(2) 0.7685(4) 0.2527(18) 0.060(6) Uani 1 1 d .
H2A H 1.0111 0.7469 0.2475 0.073 Uiso 1 1 calc R
H2B H 1.0000 0.7799 0.1790 0.073 Uiso 1 1 calc R
C3 C 1.4889(15) 1.0641(5) 0.5046(16) 0.042(5) Uani 1 1 d .
H3A H 1.4232 1.0595 0.4404 0.063 Uiso 1 1 calc R
H3B H 1.5409 1.0481 0.5120 0.063 Uiso 1 1 calc R
H3C H 1.5195 1.0825 0.4860 0.063 Uiso 1 1 calc R
C4 C 1.5914(19) 1.0761(6) 0.744(2) 0.072(7) Uani 1 1 d .
H4A H 1.5887 1.0790 0.8259 0.107 Uiso 1 1 calc R
H4B H 1.6187 1.0940 0.7167 0.107 Uiso 1 1 calc R
H4C H 1.6392 1.0596 0.7426 0.107 Uiso 1 1 calc R
C5 C 1.5238(14) 0.9571(4) 1.0040(15) 0.038(4) Uani 1 1 d .
H5A H 1.5057 0.9706 1.0604 0.058 Uiso 1 1 calc R
H5B H 1.5872 0.9645 0.9850 0.058 Uiso 1 1 calc R
H5C H 1.5391 0.9376 1.0401 0.058 Uiso 1 1 calc R
C6 C 1.4687(17) 0.9297(5) 0.7859(17) 0.046(5) Uani 1 1 d .
H6A H 1.4163 0.9260 0.7076 0.069 Uiso 1 1 calc R
H6B H 1.4865 0.9112 0.8300 0.069 Uiso 1 1 calc R
H6C H 1.5338 0.9383 0.7747 0.069 Uiso 1 1 calc R
O1W O 1.1701(9) 0.8561(3) 0.4179(10) 0.033(3) Uani 1 1 d .
O2W O 0.8151(10) 0.8495(3) 0.3021(10) 0.039(3) Uani 1 1 d .
O3W O 1.2073(9) 1.0047(3) 0.8483(9) 0.034(3) Uani 1 1 d .
O4W O 1.2960(10) 0.9856(2) 0.4971(9) 0.033(3) Uani 1 1 d .
O5W O 1.2454(9) 1.0614(2) 0.7492(10) 0.033(3) Uani 1 1 d .
O6W O 1.0766(8) 1.0173(3) 0.5985(9) 0.032(3) Uani 1 1 d .
O7W O 0.3733(11) 1.0038(3) -0.6883(10) 0.049(4) Uani 1 1 d .
O8W O 0.2176(12) 0.9335(3) -0.6017(11) 0.054(4) Uani 1 1 d .
O9W O -0.0414(12) 1.0056(3) -0.2457(13) 0.056(4) Uani 1 1 d .
O10W O -0.3397(18) 0.8807(6) -0.8952(18) 0.037(6) Uani 0.50 1 d P
O11W O 0.3488(16) 0.8596(4) -0.3754(18) 0.023(4) Uani 0.50 1 d PU
O12W O 0.502(2) 0.8205(6) -0.109(2) 0.050(7) Uani 0.50 1 d PU
O13W O 0.712(2) 0.7518(7) 0.370(3) 0.059(7) Uani 0.50 1 d PU
O14W O 0.598(3) 0.8162(8) 0.369(3) 0.072(9) Uani 0.50 1 d PU
O15W O 0.453(4) 0.8224(10) 0.231(4) 0.033(10) Uani 0.25 1 d PU
O16W O 0.332(3) 0.7638(8) 0.323(3) 0.077(9) Uani 0.50 1 d PU
O17W O 0.557(3) 0.7965(9) 0.683(3) 0.022(8) Uani 0.25 1 d PU
O18W O 0.331(4) 0.8015(12) 0.533(5) 0.047(12) Uani 0.25 1 d PU
O19W O 0.289(4) 0.7454(11) 0.573(4) 0.039(11) Uani 0.25 1 d PU
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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
O14 Sm1 O12 72.2(3) . .
O14 Sm1 O29 80.4(3) . .
O12 Sm1 O29 125.4(3) . .
O14 Sm1 O1A 81.1(4) . .
O12 Sm1 O1A 83.4(4) . .
O29 Sm1 O1A 137.8(5) . .
O14 Sm1 O4 142.3(3) . 1_554
O12 Sm1 O4 145.5(3) . 1_554
O29 Sm1 O4 74.9(3) . 1_554
O1A Sm1 O4 98.6(4) . 1_554
O14 Sm1 O22 124.2(3) . .
O12 Sm1 O22 80.2(3) . .
O29 Sm1 O22 77.8(3) . .
O1A Sm1 O22 142.7(5) . .
O4 Sm1 O22 77.7(3) 1_554 .
O14 Sm1 O1W 140.6(4) . .
O12 Sm1 O1W 76.8(3) . .
O29 Sm1 O1W 138.5(3) . .
O1A Sm1 O1W 71.7(5) . .
O4 Sm1 O1W 71.4(3) 1_554 .
O22 Sm1 O1W 72.0(3) . .
O14 Sm1 O2W 74.6(4) . .
O12 Sm1 O2W 137.7(4) . .
O29 Sm1 O2W 72.6(4) . .
O1A Sm1 O2W 66.1(5) . .
O4 Sm1 O2W 71.1(4) 1_554 .
O22 Sm1 O2W 141.3(3) . .
O1W Sm1 O2W 116.9(4) . .
O3A Sm2 O4W 93.1(4) . .
O3A Sm2 O2A 71.2(4) . .
O4W Sm2 O2A 86.3(4) . .
O3A Sm2 O6W 143.6(4) . .
O4W Sm2 O6W 99.5(4) . .
O2A Sm2 O6W 143.2(4) . .
O3A Sm2 O3W 75.8(4) . .
O4W Sm2 O3W 143.1(4) . .
O2A Sm2 O3W 121.2(3) . .
O6W Sm2 O3W 73.7(4) . .
O3A Sm2 O5W 110.6(4) . .
O4W Sm2 O5W 144.1(4) . .
O2A Sm2 O5W 76.9(4) . .
O6W Sm2 O5W 77.5(4) . .
O3W Sm2 O5W 71.1(4) . .
O3A Sm2 O10 140.5(3) . 3_776
O4W Sm2 O10 72.3(3) . 3_776
O2A Sm2 O10 71.4(3) . 3_776
O6W Sm2 O10 75.8(3) . 3_776
O3W Sm2 O10 136.4(4) . 3_776
O5W Sm2 O10 72.3(3) . 3_776
O3A Sm2 O11 74.5(3) . .
O4W Sm2 O11 70.2(3) . .
O2A Sm2 O11 136.9(3) . .
O6W Sm2 O11 77.9(3) . .
O3W Sm2 O11 72.9(3) . .
O5W Sm2 O11 140.8(3) . .
O10 Sm2 O11 129.3(3) 3_776 .
O15W Sm3 O14W 48.1(13) . .
O15W Sm3 O13W 125.8(12) . .
O14W Sm3 O13W 78.6(10) . .
O15W Sm3 Sm4 114.1(10) . 4_575
O14W Sm3 Sm4 151.0(8) . 4_575
O13W Sm3 Sm4 108.6(7) . 4_575
O15W Sm3 O16W 78.1(13) . .
O14W Sm3 O16W 97.4(11) . .
O13W Sm3 O16W 125.1(10) . .
Sm4 Sm3 O16W 100.4(7) 4_575 .
O15W Sm3 Sm4 88.9(10) . .
O14W Sm3 Sm4 74.5(8) . .
O13W Sm3 Sm4 85.3(7) . .
Sm4 Sm3 Sm4 133.03(13) 4_575 .
O16W Sm3 Sm4 42.5(7) . .
O18W Sm4 O17W 74.8(16) . .
O18W Sm4 O16W 75.1(15) . .
O17W Sm4 O16W 138.4(12) . .
O18W Sm4 O19W 65.7(17) . .
O17W Sm4 O19W 111.2(15) . .
O16W Sm4 O19W 81.2(14) . .
O18W Sm4 Sm3 112.5(13) . 4_576
O17W Sm4 Sm3 73.4(9) . 4_576
O16W Sm4 Sm3 145.9(8) . 4_576
O19W Sm4 Sm3 73.1(11) . 4_576
O18W Sm4 Sm3 106.6(13) . .
O17W Sm4 Sm3 112.7(9) . .
O16W Sm4 Sm3 51.4(8) . .
O19W Sm4 Sm3 131.0(11) . .
Sm3 Sm4 Sm3 140.52(13) 4_576 .
O37 Ge1 O38 112.1(4) . .
O37 Ge1 O39 110.2(4) . .
O38 Ge1 O39 108.3(4) . .
O37 Ge1 O36 112.2(4) . .
O38 Ge1 O36 106.9(4) . .
O39 Ge1 O36 107.0(4) . .
O1 W1 O13 101.0(4) . .
O1 W1 O27 98.6(4) . .
O13 W1 O27 160.4(4) . .
O1 W1 O23 101.5(4) . .
O13 W1 O23 85.9(4) . .
O27 W1 O23 91.9(4) . .
O1 W1 O33 99.9(4) . .
O13 W1 O33 87.5(4) . .
O27 W1 O33 87.4(4) . .
O23 W1 O33 158.4(4) . .
O1 W1 O36 169.4(4) . .
O13 W1 O36 87.4(3) . .
O27 W1 O36 73.0(3) . .
O23 W1 O36 85.3(3) . .
O33 W1 O36 73.8(3) . .
O2 W2 O24 102.2(5) . .
O2 W2 O30 102.7(5) . .
O24 W2 O30 91.0(4) . .
O2 W2 O33 99.4(5) . .
O24 W2 O33 89.0(4) . .
O30 W2 O33 157.4(4) . .
O2 W2 O19 101.0(5) . .
O24 W2 O19 156.8(4) . .
O30 W2 O19 84.7(4) . .
O33 W2 O19 86.4(4) . .
O2 W2 O36 170.1(4) . .
O24 W2 O36 73.7(3) . .
O30 W2 O36 86.5(3) . .
O33 W2 O36 71.8(3) . .
O19 W2 O36 83.3(3) . .
O3 W3 O14 104.8(5) . .
O3 W3 O26 102.8(5) . .
O14 W3 O26 92.3(4) . .
O3 W3 O27 99.7(5) . .
O14 W3 O27 91.7(4) . .
O26 W3 O27 155.3(4) . .
O3 W3 O24 94.7(4) . .
O14 W3 O24 160.4(4) . .
O26 W3 O24 85.3(4) . .
O27 W3 O24 82.8(4) . .
O3 W3 O36 163.0(5) . .
O14 W3 O36 89.8(4) . .
O26 W3 O36 84.8(4) . .
O27 W3 O36 70.8(3) . .
O24 W3 O36 70.6(3) . .
O4 W4 O19 102.1(4) . .
O4 W4 O31 99.8(4) . .
O19 W4 O31 88.8(4) . .
O4 W4 O17 99.0(4) . .
O19 W4 O17 158.8(4) . .
O31 W4 O17 89.8(4) . .
O4 W4 O15 101.4(4) . .
O19 W4 O15 85.9(4) . .
O31 W4 O15 158.7(4) . .
O17 W4 O15 87.8(4) . .
O4 W4 O39 170.7(4) . .
O19 W4 O39 85.1(3) . .
O31 W4 O39 74.3(4) . .
O17 W4 O39 74.2(4) . .
O15 W4 O39 84.7(4) . .
O5 W5 O34 104.4(4) . .
O5 W5 O21 100.1(4) . .
O34 W5 O21 91.3(4) . .
O5 W5 O13 100.4(4) . .
O34 W5 O13 88.5(4) . .
O21 W5 O13 158.9(4) . .
O5 W5 O31 98.4(4) . .
O34 W5 O31 157.3(4) . .
O21 W5 O31 85.7(4) . .
O13 W5 O31 86.3(4) . .
O5 W5 O39 168.6(4) . .
O34 W5 O39 85.5(3) . .
O21 W5 O39 73.6(3) . .
O13 W5 O39 85.4(3) . .
O31 W5 O39 72.0(3) . .
O6 W6 O32 102.6(4) . .
O6 W6 O28 101.0(5) . .
O32 W6 O28 87.2(4) . .
O6 W6 O21 101.0(4) . .
O32 W6 O21 91.7(4) . .
O28 W6 O21 157.6(4) . .
O6 W6 O17 99.5(4) . .
O32 W6 O17 157.9(4) . .
O28 W6 O17 86.9(4) . .
O21 W6 O17 85.9(4) . .
O6 W6 O39 169.9(4) . .
O32 W6 O39 86.1(3) . .
O28 W6 O39 84.5(4) . .
O21 W6 O39 73.1(3) . .
O17 W6 O39 72.2(3) . .
O7 W7 O18 101.5(5) . .
O7 W7 O30 101.7(5) . .
O18 W7 O30 90.1(4) . .
O7 W7 O15 101.4(5) . .
O18 W7 O15 157.1(4) . .
O30 W7 O15 85.2(4) . .
O7 W7 O16 99.4(5) . .
O18 W7 O16 89.2(4) . .
O30 W7 O16 158.6(4) . .
O15 W7 O16 87.2(4) . .
O7 W7 O38 170.7(4) . .
O18 W7 O38 73.5(3) . .
O30 W7 O38 86.2(3) . .
O15 W7 O38 83.9(3) . .
O16 W7 O38 73.1(3) . .
O8 W8 O25 102.0(4) . .
O8 W8 O28 102.3(5) . .
O25 W8 O28 86.0(4) . .
O8 W8 O16 99.1(4) . .
O25 W8 O16 158.9(4) . .
O28 W8 O16 88.2(4) . .
O8 W8 O20 99.1(4) . .
O25 W8 O20 90.4(4) . .
O28 W8 O20 158.6(4) . .
O16 W8 O20 87.6(4) . .
O8 W8 O38 169.2(4) . .
O25 W8 O38 85.0(3) . .
O28 W8 O38 86.3(4) . .
O16 W8 O38 74.4(3) . .
O20 W8 O38 72.4(3) . .
O9 W9 O12 104.1(5) . .
O9 W9 O26 102.6(5) . .
O12 W9 O26 92.6(4) . .
O9 W9 O20 99.8(5) . .
O12 W9 O20 91.8(4) . .
O26 W9 O20 155.4(4) . .
O9 W9 O18 94.3(4) . .
O12 W9 O18 161.6(4) . .
O26 W9 O18 84.3(4) . .
O20 W9 O18 83.9(4) . .
O9 W9 O38 163.3(4) . .
O12 W9 O38 90.8(4) . .
O26 W9 O38 84.0(4) . .
O20 W9 O38 71.7(3) . .
O18 W9 O38 70.9(3) . .
O10 W10 O29 99.4(4) . .
O10 W10 O23 105.1(4) . .
O29 W10 O23 93.8(4) . .
O10 W10 O35 95.4(4) . .
O29 W10 O35 96.1(4) . .
O23 W10 O35 155.5(3) . .
O10 W10 O34 94.8(4) . .
O29 W10 O34 165.8(4) . .
O23 W10 O34 81.4(4) . .
O35 W10 O34 83.6(3) . .
O10 W10 O37 168.1(4) . .
O29 W10 O37 83.3(4) . .
O23 W10 O37 86.2(3) . .
O35 W10 O37 72.8(3) . .
O34 W10 O37 83.0(3) . .
O11 W11 O22 102.2(4) . .
O11 W11 O35 96.6(4) . .
O22 W11 O35 94.6(4) . .
O11 W11 O25 104.2(4) . .
O22 W11 O25 94.0(4) . .
O35 W11 O25 155.3(4) . .
O11 W11 O32 92.3(4) . .
O22 W11 O32 165.5(4) . .
O35 W11 O32 84.4(3) . .
O25 W11 O32 81.5(3) . .
O11 W11 O37 168.8(4) . .
O22 W11 O37 82.6(4) . .
O35 W11 O37 72.8(3) . .
O25 W11 O37 85.4(3) . .
O32 W11 O37 83.2(3) . .
W4 O4 Sm1 151.3(5) . 1_556
W10 O10 Sm2 145.4(5) . 3_776
W11 O11 Sm2 157.5(5) . .
W9 O12 Sm1 157.7(5) . .
W1 O13 W5 148.7(5) . .
W3 O14 Sm1 158.7(5) . .
W4 O15 W7 152.8(5) . .
W8 O16 W7 119.6(4) . .
W4 O17 W6 119.4(5) . .
W7 O18 W9 120.2(5) . .
W4 O19 W2 153.2(5) . .
W8 O20 W9 120.5(4) . .
W5 O21 W6 119.6(4) . .
W11 O22 Sm1 129.9(4) . .
W1 O23 W10 156.0(5) . .
W2 O24 W3 121.0(5) . .
W8 O25 W11 155.3(5) . .
W9 O26 W3 144.5(5) . .
W1 O27 W3 120.3(4) . .
W8 O28 W6 151.2(5) . .
W10 O29 Sm1 129.4(5) . .
W7 O30 W2 152.6(6) . .
W4 O31 W5 119.3(5) . .
W6 O32 W11 152.6(5) . .
W1 O33 W2 120.6(5) . .
W5 O34 W10 152.0(5) . .
W11 O35 W10 117.5(4) . .
Ge1 O36 W1 121.4(4) . .
Ge1 O36 W3 120.2(4) . .
W1 O36 W3 95.7(3) . .
Ge1 O36 W2 124.0(4) . .
W1 O36 W2 93.8(3) . .
W3 O36 W2 94.6(3) . .
Ge1 O37 W10 124.2(4) . .
Ge1 O37 W11 124.2(4) . .
W10 O37 W11 95.8(3) . .
Ge1 O38 W8 120.5(4) . .
Ge1 O38 W9 121.4(4) . .
W8 O38 W9 95.2(3) . .
Ge1 O38 W7 124.1(4) . .
W8 O38 W7 92.9(3) . .
W9 O38 W7 95.3(3) . .
Ge1 O39 W4 125.0(5) . .
Ge1 O39 W5 121.3(4) . .
W4 O39 W5 94.4(3) . .
Ge1 O39 W6 120.7(4) . .
W4 O39 W6 94.2(3) . .
W5 O39 W6 93.4(3) . .
S1' S1 O1A 61.9(11) . .
S1' S1 C2 72.4(13) . .
O1A S1 C2 107.1(10) . .
S1' S1 C1 68.2(12) . .
O1A S1 C1 110.3(11) . .
C2 S1 C1 100.2(11) . .
S1 S1' O1A 67.2(12) . .
S1 S1' C1 71.0(13) . .
O1A S1' C1 115.4(16) . .
S1 S1' C2 67.1(12) . .
O1A S1' C2 106.9(15) . .
C1 S1' C2 99.1(14) . .
O2A S2 C4 102.2(10) . .
O2A S2 C3 104.4(8) . .
C4 S2 C3 99.0(10) . .
O3A S3 C6 104.4(8) . .
O3A S3 C5 103.6(7) . .
C6 S3 C5 99.2(10) . .
S1' O1A S1 50.9(10) . .
S1' O1A Sm1 151.3(12) . .
S1 O1A Sm1 145.6(10) . .
S2 O2A Sm2 128.8(6) . .
S3 O3A Sm2 129.5(6) . .
S1' C1 S1 40.8(8) . .
S1' C1 H1A 119.3 . .
S1 C1 H1A 119.3 . .
S1' C1 H1B 119.3 . .
S1 C1 H1B 119.3 . .
H1A C1 H1B 117.0 . .
S1 C2 S1' 40.5(8) . .
S1 C2 H2A 119.4 . .
S1' C2 H2A 119.4 . .
S1 C2 H2B 119.4 . .
S1' C2 H2B 119.4 . .
H2A C2 H2B 117.0 . .
S2 C3 H3A 109.5 . .
S2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
S2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
S2 C4 H4A 109.5 . .
S2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
S2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
S3 C5 H5A 109.5 . .
S3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
S3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
S3 C6 H6A 109.5 . .
S3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
S3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Sm4 O16W Sm3 86.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O14 2.337(10) .
Sm1 O12 2.364(9) .
Sm1 O29 2.380(9) .
Sm1 O1A 2.393(13) .
Sm1 O4 2.417(9) 1_554
Sm1 O22 2.429(9) .
Sm1 O1W 2.515(11) .
Sm1 O2W 2.583(11) .
Sm2 O3A 2.350(10) .
Sm2 O4W 2.375(10) .
Sm2 O2A 2.385(10) .
Sm2 O6W 2.386(11) .
Sm2 O3W 2.460(10) .
Sm2 O5W 2.479(11) .
Sm2 O10 2.492(9) 3_776
Sm2 O11 2.524(9) .
Sm3 O15W 2.51(4) .
Sm3 O14W 2.54(3) .
Sm3 O13W 2.54(3) .
Sm3 Sm4 2.760(5) 4_575
Sm3 O16W 2.82(4) .
Sm3 Sm4 3.602(4) .
Sm4 O18W 2.38(5) .
Sm4 O17W 2.39(4) .
Sm4 O16W 2.44(4) .
Sm4 O19W 2.45(5) .
Sm4 Sm3 2.760(5) 4_576
Ge1 O37 1.715(8) .
Ge1 O38 1.753(8) .
Ge1 O39 1.756(9) .
Ge1 O36 1.762(8) .
W1 O1 1.735(10) .
W1 O13 1.912(9) .
W1 O27 1.915(9) .
W1 O23 1.921(8) .
W1 O33 1.928(9) .
W1 O36 2.256(9) .
W2 O2 1.708(10) .
W2 O24 1.838(9) .
W2 O30 1.919(9) .
W2 O33 1.936(9) .
W2 O19 1.949(9) .
W2 O36 2.338(8) .
W3 O3 1.711(10) .
W3 O14 1.767(10) .
W3 O26 1.919(9) .
W3 O27 1.979(9) .
W3 O24 2.077(9) .
W3 O36 2.302(8) .
W4 O4 1.746(9) .
W4 O19 1.882(10) .
W4 O31 1.891(9) .
W4 O17 1.902(9) .
W4 O15 1.903(9) .
W4 O39 2.269(8) .
W5 O5 1.728(9) .
W5 O34 1.835(8) .
W5 O21 1.925(9) .
W5 O13 1.929(9) .
W5 O31 1.990(9) .
W5 O39 2.294(9) .
W6 O6 1.704(10) .
W6 O32 1.831(9) .
W6 O28 1.922(10) .
W6 O21 1.943(9) .
W6 O17 1.975(9) .
W6 O39 2.300(9) .
W7 O7 1.710(10) .
W7 O18 1.864(9) .
W7 O30 1.911(9) .
W7 O15 1.931(9) .
W7 O16 1.942(9) .
W7 O38 2.331(8) .
W8 O8 1.725(10) .
W8 O25 1.898(9) .
W8 O28 1.898(9) .
W8 O16 1.928(9) .
W8 O20 1.930(9) .
W8 O38 2.284(9) .
W9 O9 1.733(10) .
W9 O12 1.763(9) .
W9 O26 1.917(10) .
W9 O20 1.961(9) .
W9 O18 2.075(9) .
W9 O38 2.290(8) .
W10 O10 1.748(9) .
W10 O29 1.788(9) .
W10 O23 1.921(8) .
W10 O35 1.950(9) .
W10 O34 2.066(8) .
W10 O37 2.230(9) .
W11 O11 1.756(9) .
W11 O22 1.775(9) .
W11 O35 1.930(8) .
W11 O25 1.952(9) .
W11 O32 2.064(9) .
W11 O37 2.242(8) .
O4 Sm1 2.417(9) 1_556
O10 Sm2 2.492(9) 3_776
S1 S1' 1.22(2) .
S1 O1A 1.449(15) .
S1 C2 1.73(2) .
S1 C1 1.76(2) .
S1' O1A 1.39(2) .
S1' C1 1.73(3) .
S1' C2 1.79(3) .
S2 O2A 1.520(11) .
S2 C4 1.78(2) .
S2 C3 1.797(17) .
S3 O3A 1.525(11) .
S3 C6 1.759(18) .
S3 C5 1.766(16) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
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 .
