#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/96/7109682.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_7109682
loop_
_publ_author_name
'Lei Wang'
'Weiting Yang'
'Fei-Yan Yi'
'Hao Wang'
'Zhigang Xie'
'Jinkui Tang'
'Zhong-Ming Sun'
_publ_section_title
;
 A highly efficient 'metalloligand' strategy for the synthesis of ternary
 Ln-Ru-W hybrids
;
_journal_name_full               Chem.Commun.
_journal_page_first              7911
_journal_paper_doi               10.1039/c3cc43277g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C32.5 H22 Er1.25 N6 O28.5 Ru Si0.5 W6'
_chemical_formula_weight         2379.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   44.598(4)
_cell_length_b                   27.606(3)
_cell_length_c                   27.251(3)
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      0.87
_cell_volume                     33551(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            92389
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    9.667
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             17072
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         5.241
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         17169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0461
_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)+(0.0280P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                9786
_reflns_number_total             17169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43277g.txt
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      Cmcm
_cod_original_formula_sum        'C32.50 H22 Er1.25 N6 O28.50 Ru Si0.50 W6'
_cod_database_code               7109682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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
W1 W 0.210108(10) 0.226494(16) 0.317572(14) 0.05752(12) Uani 1 1 d .
W2 W 0.267680(9) 0.148146(17) 0.317621(14) 0.05768(13) Uani 1 1 d .
W3 W 0.204604(10) 0.121541(17) 0.379230(14) 0.05992(13) Uani 1 1 d .
W4 W 0.197610(10) 0.006637(16) 0.311504(14) 0.06097(13) Uani 1 1 d .
W5 W 0.140713(13) 0.19842(2) 0.2500 0.06283(18) Uani 1 2 d S
W6 W 0.260782(13) 0.03299(2) 0.2500 0.06104(17) Uani 1 2 d S
W7 W 0.134933(10) 0.093793(18) 0.311661(15) 0.06595(14) Uani 1 1 d .
Er1 Er 0.5000 0.12113(3) 0.31813(2) 0.05793(19) Uani 1 2 d S
Er2 Er 0.541176(13) 0.22116(3) 0.2500 0.05819(19) Uani 1 2 d S
Er3 Er 0.5000 0.0000 0.5000 0.1305(6) Uani 1 4 d S
Ru1 Ru 0.669159(15) 0.13724(3) 0.50250(3) 0.04433(19) Uani 1 1 d .
Si1 Si 0.20270(7) 0.11893(11) 0.2500 0.0273(7) Uani 1 2 d S
O1 O 0.11769(19) 0.2458(4) 0.2500 0.079(3) Uani 1 2 d S
O2 O 0.10784(14) 0.0761(3) 0.3516(2) 0.087(2) Uani 1 1 d .
O3 O 0.2938(2) 0.0035(3) 0.2500 0.079(3) Uani 1 2 d S
O4 O 0.19048(14) -0.0406(2) 0.3506(2) 0.075(2) Uani 1 1 d .
O5 O 0.30272(14) 0.1564(3) 0.3401(2) 0.073(2) Uani 1 1 d .
O6 O 0.15995(13) 0.0384(2) 0.3083(2) 0.0641(19) Uani 1 1 d .
O7 O 0.12227(13) 0.1589(2) 0.2992(2) 0.0660(19) Uani 1 1 d .
O8 O 0.21635(12) 0.1442(2) 0.2979(2) 0.0531(17) Uani 1 1 d .
O9 O 0.16473(13) 0.1194(2) 0.3554(2) 0.0654(19) Uani 1 1 d .
O10 O 0.16992(13) 0.2173(2) 0.2982(2) 0.0602(18) Uani 1 1 d .
O11 O 0.11782(17) 0.0764(4) 0.2500 0.070(3) Uani 1 2 d S
O12 O 0.21914(17) 0.2365(3) 0.2500 0.051(2) Uani 1 2 d S
O13 O 0.20945(15) 0.2836(2) 0.3400(2) 0.076(2) Uani 1 1 d .
O14 O 0.24739(13) 0.1292(2) 0.3769(2) 0.0602(18) Uani 1 1 d .
O15 O 0.27324(18) 0.1620(3) 0.2500 0.056(2) Uani 1 2 d S
O16 O 0.26822(13) 0.0826(2) 0.2978(2) 0.0596(17) Uani 1 1 d .
O17 O 0.20019(15) 0.1143(2) 0.4404(2) 0.072(2) Uani 1 1 d .
O18 O 0.20260(13) 0.1909(2) 0.3760(2) 0.0659(19) Uani 1 1 d .
O19 O 0.25161(14) 0.2117(2) 0.32691(19) 0.0612(18) Uani 1 1 d .
O20 O 0.18949(19) -0.0252(3) 0.2500 0.066(3) Uani 1 2 d S
O21 O 0.16684(18) 0.1245(3) 0.2500 0.049(2) Uani 1 2 d S
O22 O 0.23964(14) -0.0041(2) 0.2988(2) 0.0664(19) Uani 1 1 d .
O23 O 0.20865(13) 0.0575(2) 0.3562(2) 0.0609(18) Uani 1 1 d .
O24 O 0.21128(17) 0.0629(3) 0.2500 0.052(2) Uani 1 2 d S
O25 O 0.56835(16) 0.1955(3) 0.3151(3) 0.097(3) Uani 1 1 d .
O26 O 0.5665(2) -0.0219(4) 0.6084(4) 0.131(4) Uani 1 1 d .
O27 O 0.53965(16) 0.1502(3) 0.3634(3) 0.095(3) Uani 1 1 d .
O28 O 0.5000 0.2054(3) 0.3002(3) 0.050(2) Uani 1 2 d S
O29 O 0.53043(15) 0.1370(3) 0.2500 0.049(2) Uani 1 2 d S
O30 O 0.5000 0.0801(6) 0.3953(6) 0.154(7) Uani 1 2 d S
O31 O 0.5369(2) 0.0124(4) 0.5521(4) 0.133(4) Uani 1 1 d .
O32 O 0.5000 0.0787(6) 0.4787(5) 0.137(5) Uani 1 2 d S
N1 N 0.68994(16) 0.0889(3) 0.4571(3) 0.0479(19) Uani 1 1 d .
N2 N 0.69385(15) 0.1972(3) 0.4847(2) 0.0456(19) Uani 1 1 d .
N3 N 0.70473(15) 0.1167(3) 0.5450(3) 0.050(2) Uani 1 1 d .
N4 N 0.63535(15) 0.1536(3) 0.4545(2) 0.0471(19) Uani 1 1 d .
N5 N 0.63764(16) 0.0872(3) 0.5218(3) 0.051(2) Uani 1 1 d .
N6 N 0.65247(15) 0.1889(3) 0.5504(2) 0.0443(18) Uani 1 1 d .
C1 C 0.68529(19) 0.2385(4) 0.5076(3) 0.046(2) Uani 1 1 d .
C2 C 0.71691(19) 0.2000(4) 0.4522(3) 0.051(2) Uani 1 1 d .
H2B H 0.7233 0.1708 0.4370 0.061 Uiso 1 1 calc R
C3 C 0.6413(2) 0.0542(4) 0.5577(3) 0.060(3) Uani 1 1 d .
H3B H 0.6607 0.0494 0.5712 0.072 Uiso 1 1 calc R
C4 C 0.7259(2) 0.0906(4) 0.5213(4) 0.057(3) Uani 1 1 d .
C5 C 0.61019(19) 0.0934(3) 0.4995(3) 0.048(2) Uani 1 1 d .
C6 C 0.7106(2) 0.1316(4) 0.5909(3) 0.058(3) Uani 1 1 d .
H6A H 0.6956 0.1491 0.6080 0.069 Uiso 1 1 calc R
C7 C 0.5641(2) 0.1728(5) 0.3516(4) 0.070(3) Uani 1 1 d .
C8 C 0.6199(2) 0.2198(6) 0.6143(4) 0.090(4) Uani 1 1 d .
H8A H 0.6057 0.2137 0.6396 0.107 Uiso 1 1 calc R
C9 C 0.6138(2) 0.1917(4) 0.3844(3) 0.070(3) Uani 1 1 d .
H9A H 0.6155 0.2155 0.3593 0.084 Uiso 1 1 calc R
C10 C 0.5891(2) 0.0339(4) 0.5549(4) 0.067(3) Uani 1 1 d .
C11 C 0.6174(2) 0.0270(4) 0.5755(3) 0.064(3) Uani 1 1 d .
H11A H 0.6202 0.0042 0.6012 0.077 Uiso 1 1 calc R
C12 C 0.6290(3) 0.2655(5) 0.6056(5) 0.086(4) Uani 1 1 d .
H12A H 0.6213 0.2920 0.6239 0.103 Uiso 1 1 calc R
C13 C 0.6312(2) 0.1807(4) 0.5862(4) 0.079(3) Uani 1 1 d .
H13 H 0.6242 0.1488 0.5920 0.094 Uiso 1 1 calc R
C14 C 0.5882(2) 0.1652(4) 0.3885(3) 0.062(3) Uani 1 1 d .
C15 C 0.6948(3) 0.0387(4) 0.3869(4) 0.071(3) Uani 1 1 d .
H15A H 0.6866 0.0269 0.3570 0.085 Uiso 1 1 calc R
C16 C 0.7313(2) 0.2411(5) 0.4399(4) 0.069(3) Uani 1 1 d .
H16A H 0.7469 0.2413 0.4161 0.083 Uiso 1 1 calc R
C17 C 0.7376(3) 0.1225(4) 0.6145(4) 0.076(3) Uani 1 1 d .
H17B H 0.7409 0.1341 0.6469 0.091 Uiso 1 1 calc R
C18 C 0.7224(3) 0.2820(5) 0.4631(4) 0.079(4) Uani 1 1 d .
H18A H 0.7323 0.3117 0.4561 0.095 Uiso 1 1 calc R
C19 C 0.6500(2) 0.2724(4) 0.5692(4) 0.066(3) Uani 1 1 d .
H19A H 0.6566 0.3042 0.5617 0.079 Uiso 1 1 calc R
C20 C 0.75399(19) 0.0813(4) 0.5432(4) 0.073(3) Uani 1 1 d .
H20 H 0.7692 0.0644 0.5257 0.088 Uiso 1 1 calc R
C21 C 0.7590(3) 0.0973(4) 0.5914(4) 0.080(4) Uani 1 1 d .
H21A H 0.7774 0.0904 0.6075 0.096 Uiso 1 1 calc R
C22 C 0.6793(2) 0.0724(4) 0.4145(3) 0.060(3) Uani 1 1 d .
H22A H 0.6606 0.0841 0.4029 0.072 Uiso 1 1 calc R
C23 C 0.7226(3) 0.0220(4) 0.4031(5) 0.078(3) Uani 1 1 d .
H23A H 0.7336 -0.0012 0.3845 0.094 Uiso 1 1 calc R
C24 C 0.6995(2) 0.2815(4) 0.4964(4) 0.068(3) Uani 1 1 d .
H24A H 0.6934 0.3107 0.5118 0.082 Uiso 1 1 calc R
C25 C 0.5857(2) 0.0688(4) 0.5159(4) 0.062(3) Uani 1 1 d .
H25A H 0.5665 0.0746 0.5017 0.074 Uiso 1 1 calc R
C26 C 0.58643(19) 0.1354(4) 0.4282(4) 0.064(3) Uani 1 1 d .
H26A H 0.5681 0.1189 0.4342 0.077 Uiso 1 1 calc R
C27 C 0.7340(2) 0.0398(4) 0.4466(4) 0.069(3) Uani 1 1 d .
H27A H 0.7530 0.0293 0.4583 0.082 Uiso 1 1 calc R
C28 C 0.60975(19) 0.1280(3) 0.4600(3) 0.049(2) Uani 1 1 d .
C29 C 0.6371(2) 0.1844(4) 0.4165(3) 0.059(3) Uani 1 1 d .
H29A H 0.6552 0.2019 0.4116 0.071 Uiso 1 1 calc R
C30 C 0.7176(2) 0.0727(3) 0.4728(4) 0.050(2) Uani 1 1 d .
C31 C 0.66128(19) 0.2341(4) 0.5439(3) 0.047(2) Uani 1 1 d .
C32 C 0.5618(3) 0.0063(5) 0.5734(6) 0.095(4) Uani 1 1 d .
C33 C 0.5000 0.1128(14) 0.4456(10) 0.24(2) Uani 1 2 d S
O1W O 0.5329(3) 0.2879(4) 0.3029(5) 0.238(7) Uani 1 1 d .
O2W O 0.5872(2) 0.2640(5) 0.2500 0.111(4) Uani 1 2 d S
O3W O 0.5355(2) 0.0583(4) 0.3149(3) 0.137(4) 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
O13 W1 O10 102.2(3) . .
O13 W1 O18 100.1(3) . .
O10 W1 O18 89.8(2) . .
O13 W1 O12 102.6(3) . .
O10 W1 O12 87.1(3) . .
O18 W1 O12 157.2(3) . .
O13 W1 O19 99.7(3) . .
O10 W1 O19 158.2(3) . .
O18 W1 O19 87.1(2) . .
O12 W1 O19 87.4(3) . .
O13 W1 O8 170.2(3) . .
O10 W1 O8 85.3(2) . .
O18 W1 O8 73.3(2) . .
O12 W1 O8 84.0(3) . .
O19 W1 O8 73.1(2) . .
O5 W2 O16 102.7(3) . .
O5 W2 O15 101.7(3) . .
O16 W2 O15 85.1(3) . .
O5 W2 O19 100.1(3) . .
O16 W2 O19 157.2(3) . .
O15 W2 O19 89.6(3) . .
O5 W2 O14 99.6(3) . .
O16 W2 O14 89.2(3) . .
O15 W2 O14 158.6(3) . .
O19 W2 O14 87.8(2) . .
O5 W2 O8 170.4(3) . .
O16 W2 O8 84.4(2) . .
O15 W2 O8 85.1(3) . .
O19 W2 O8 73.0(2) . .
O14 W2 O8 73.8(2) . .
O17 W3 O23 103.2(3) . .
O17 W3 O9 103.0(3) . .
O23 W3 O9 86.9(3) . .
O17 W3 O18 99.1(3) . .
O23 W3 O18 157.7(2) . .
O9 W3 O18 88.4(3) . .
O17 W3 O14 99.3(3) . .
O23 W3 O14 89.9(3) . .
O9 W3 O14 157.6(2) . .
O18 W3 O14 86.2(3) . .
O17 W3 O8 169.3(3) . .
O23 W3 O8 85.1(2) . .
O9 W3 O8 84.0(2) . .
O18 W3 O8 72.7(2) . .
O14 W3 O8 73.7(2) . .
O4 W4 O6 102.5(3) . .
O4 W4 O23 102.0(3) . .
O6 W4 O23 85.3(2) . .
O4 W4 O20 99.2(3) . .
O6 W4 O20 90.2(3) . .
O23 W4 O20 158.8(3) . .
O4 W4 O22 100.1(3) . .
O6 W4 O22 157.4(3) . .
O23 W4 O22 88.7(2) . .
O20 W4 O22 87.5(3) . .
O4 W4 O24 171.2(3) . .
O6 W4 O24 83.8(3) . .
O23 W4 O24 84.5(2) . .
O20 W4 O24 74.4(3) . .
O22 W4 O24 73.9(3) . .
O1 W5 O7 100.5(3) . .
O1 W5 O7 100.5(3) . 10_556
O7 W5 O7 88.9(4) . 10_556
O1 W5 O10 101.9(3) . 10_556
O7 W5 O10 157.6(3) . 10_556
O7 W5 O10 88.1(3) 10_556 10_556
O1 W5 O10 101.9(3) . .
O7 W5 O10 88.1(3) . .
O7 W5 O10 157.6(3) 10_556 .
O10 W5 O10 86.2(3) 10_556 .
O1 W5 O21 171.6(4) . .
O7 W5 O21 73.6(2) . .
O7 W5 O21 73.6(2) 10_556 .
O10 W5 O21 84.2(2) 10_556 .
O10 W5 O21 84.2(2) . .
O3 W6 O16 101.2(3) . 10_556
O3 W6 O16 101.2(3) . .
O16 W6 O16 85.5(3) 10_556 .
O3 W6 O22 99.9(3) . .
O16 W6 O22 158.9(3) 10_556 .
O16 W6 O22 89.7(3) . .
O3 W6 O22 99.9(3) . 10_556
O16 W6 O22 89.7(3) 10_556 10_556
O16 W6 O22 158.9(3) . 10_556
O22 W6 O22 87.4(4) . 10_556
O3 W6 O24 171.6(4) . .
O16 W6 O24 85.0(2) 10_556 .
O16 W6 O24 85.0(2) . .
O22 W6 O24 74.2(2) . .
O22 W6 O24 74.2(2) 10_556 .
O2 W7 O6 102.6(3) . .
O2 W7 O11 102.0(3) . .
O6 W7 O11 89.4(3) . .
O2 W7 O7 100.0(3) . .
O6 W7 O7 157.3(3) . .
O11 W7 O7 87.8(4) . .
O2 W7 O9 101.6(3) . .
O6 W7 O9 85.4(3) . .
O11 W7 O9 156.5(3) . .
O7 W7 O9 88.2(3) . .
O2 W7 O21 171.5(3) . .
O6 W7 O21 84.3(3) . .
O11 W7 O21 72.8(3) . .
O7 W7 O21 73.4(3) . .
O9 W7 O21 83.8(2) . .
O27 Er1 O27 100.4(4) . 12_655
O27 Er1 O29 143.7(3) . 3_655
O27 Er1 O29 85.1(2) 12_655 3_655
O27 Er1 O29 85.1(2) . .
O27 Er1 O29 143.7(3) 12_655 .
O29 Er1 O29 70.9(3) 3_655 .
O27 Er1 O3W 142.7(3) . 12_655
O27 Er1 O3W 76.1(3) 12_655 12_655
O29 Er1 O3W 73.6(3) 3_655 12_655
O29 Er1 O3W 119.9(3) . 12_655
O27 Er1 O3W 76.1(3) . .
O27 Er1 O3W 142.7(3) 12_655 .
O29 Er1 O3W 119.9(3) 3_655 .
O29 Er1 O3W 73.6(3) . .
O3W Er1 O3W 84.8(5) 12_655 .
O27 Er1 O28 76.7(2) . .
O27 Er1 O28 76.7(2) 12_655 .
O29 Er1 O28 69.8(3) 3_655 .
O29 Er1 O28 69.8(3) . .
O3W Er1 O28 135.6(2) 12_655 .
O3W Er1 O28 135.6(2) . .
O27 Er1 O30 72.1(3) . .
O27 Er1 O30 72.1(3) 12_655 .
O29 Er1 O30 141.9(2) 3_655 .
O29 Er1 O30 141.9(2) . .
O3W Er1 O30 71.5(4) 12_655 .
O3W Er1 O30 71.5(4) . .
O28 Er1 O30 130.2(5) . .
O27 Er1 Er1 122.46(19) . 10_556
O27 Er1 Er1 122.45(19) 12_655 10_556
O29 Er1 Er1 37.53(13) 3_655 10_556
O29 Er1 Er1 37.53(13) . 10_556
O3W Er1 Er1 87.8(2) 12_655 10_556
O3W Er1 Er1 87.8(2) . 10_556
O28 Er1 Er1 78.14(18) . 10_556
O30 Er1 Er1 151.7(5) . 10_556
O27 Er1 Er2 112.3(2) . 3_655
O27 Er1 Er2 68.75(19) 12_655 3_655
O29 Er1 Er2 36.5(2) 3_655 3_655
O29 Er1 Er2 75.93(19) . 3_655
O3W Er1 Er2 101.1(2) 12_655 3_655
O3W Er1 Er2 147.49(19) . 3_655
O28 Er1 Er2 35.76(10) . 3_655
O30 Er1 Er2 140.8(3) . 3_655
Er1 Er1 Er2 60.759(11) 10_556 3_655
O27 Er1 Er2 68.75(19) . .
O27 Er1 Er2 112.3(2) 12_655 .
O29 Er1 Er2 75.93(19) 3_655 .
O29 Er1 Er2 36.5(2) . .
O3W Er1 Er2 147.49(19) 12_655 .
O3W Er1 Er2 101.1(2) . .
O28 Er1 Er2 35.76(10) . .
O30 Er1 Er2 140.8(3) . .
Er1 Er1 Er2 60.761(11) 10_556 .
Er2 Er1 Er2 57.78(2) 3_655 .
O25 Er2 O25 103.3(4) . 10_556
O25 Er2 O28 84.5(3) . .
O25 Er2 O28 145.4(3) 10_556 .
O25 Er2 O28 145.4(3) . 10_556
O25 Er2 O28 84.5(3) 10_556 10_556
O28 Er2 O28 71.9(3) . 10_556
O25 Er2 O2W 72.1(3) . .
O25 Er2 O2W 72.1(3) 10_556 .
O28 Er2 O2W 140.9(2) . .
O28 Er2 O2W 140.9(2) 10_556 .
O25 Er2 O1W 143.6(3) . 10_556
O25 Er2 O1W 81.4(5) 10_556 10_556
O28 Er2 O1W 112.3(4) . 10_556
O28 Er2 O1W 70.5(3) 10_556 10_556
O2W Er2 O1W 75.3(4) . 10_556
O25 Er2 O1W 81.4(5) . .
O25 Er2 O1W 143.6(3) 10_556 .
O28 Er2 O1W 70.5(3) . .
O28 Er2 O1W 112.3(4) 10_556 .
O2W Er2 O1W 75.3(4) . .
O1W Er2 O1W 74.9(7) 10_556 .
O25 Er2 O29 78.5(2) . .
O25 Er2 O29 78.5(2) 10_556 .
O28 Er2 O29 70.0(2) . .
O28 Er2 O29 70.0(2) 10_556 .
O2W Er2 O29 131.6(3) . .
O1W Er2 O29 136.9(3) 10_556 .
O1W Er2 O29 136.9(3) . .
O25 Er2 Er2 122.4(2) . 3_655
O25 Er2 Er2 122.4(2) 10_556 3_655
O28 Er2 Er2 38.03(15) . 3_655
O28 Er2 Er2 38.02(15) 10_556 3_655
O2W Er2 Er2 150.1(3) . 3_655
O1W Er2 Er2 81.0(3) 10_556 3_655
O1W Er2 Er2 81.0(3) . 3_655
O29 Er2 Er2 78.35(17) . 3_655
O25 Er2 Er1 69.4(2) . .
O25 Er2 Er1 114.5(2) 10_556 .
O28 Er2 Er1 36.6(2) . .
O28 Er2 Er1 76.70(19) 10_556 .
O2W Er2 Er1 141.39(19) . .
O1W Er2 Er1 141.9(3) 10_556 .
O1W Er2 Er1 101.1(3) . .
O29 Er2 Er1 35.98(9) . .
Er2 Er2 Er1 61.107(10) 3_655 .
O25 Er2 Er1 114.5(2) . 10_556
O25 Er2 Er1 69.4(2) 10_556 10_556
O28 Er2 Er1 76.71(19) . 10_556
O28 Er2 Er1 36.6(2) 10_556 10_556
O2W Er2 Er1 141.39(19) . 10_556
O1W Er2 Er1 101.1(3) 10_556 10_556
O1W Er2 Er1 141.9(3) . 10_556
O29 Er2 Er1 35.98(9) . 10_556
Er2 Er2 Er1 61.106(10) 3_655 10_556
Er1 Er2 Er1 58.48(2) . 10_556
O31 Er3 O31 96.7(5) 4_556 9_656
O31 Er3 O31 179.996(2) 4_556 12_655
O31 Er3 O31 83.3(5) 9_656 12_655
O31 Er3 O31 83.3(5) 4_556 .
O31 Er3 O31 179.999(2) 9_656 .
O31 Er3 O31 96.7(5) 12_655 .
O31 Er3 O32 91.0(3) 4_556 9_656
O31 Er3 O32 91.0(3) 9_656 9_656
O31 Er3 O32 89.0(3) 12_655 9_656
O31 Er3 O32 89.0(3) . 9_656
O31 Er3 O32 89.0(3) 4_556 .
O31 Er3 O32 89.0(3) 9_656 .
O31 Er3 O32 90.9(3) 12_655 .
O31 Er3 O32 91.0(3) . .
O32 Er3 O32 180.0(6) 9_656 .
N5 Ru1 N1 91.4(3) . .
N5 Ru1 N3 101.6(3) . .
N1 Ru1 N3 79.0(3) . .
N5 Ru1 N4 78.8(3) . .
N1 Ru1 N4 95.3(3) . .
N3 Ru1 N4 174.3(3) . .
N5 Ru1 N2 168.5(3) . .
N1 Ru1 N2 98.2(3) . .
N3 Ru1 N2 86.6(3) . .
N4 Ru1 N2 93.8(3) . .
N5 Ru1 N6 93.3(3) . .
N1 Ru1 N6 174.1(3) . .
N3 Ru1 N6 96.5(3) . .
N4 Ru1 N6 89.2(3) . .
N2 Ru1 N6 77.6(3) . .
O24 Si1 O8 109.4(3) . 10_556
O24 Si1 O8 109.4(3) . .
O8 Si1 O8 109.4(5) 10_556 .
O24 Si1 O21 109.4(4) . .
O8 Si1 O21 109.7(3) 10_556 .
O8 Si1 O21 109.7(3) . .
W7 O6 W4 153.2(4) . .
W5 O7 W7 122.2(3) . .
Si1 O8 W1 124.2(3) . .
Si1 O8 W2 125.2(3) . .
W1 O8 W2 91.0(2) . .
Si1 O8 W3 124.5(3) . .
W1 O8 W3 90.91(19) . .
W2 O8 W3 90.80(19) . .
W3 O9 W7 151.0(3) . .
W1 O10 W5 150.7(3) . .
W7 O11 W7 123.6(4) . 10_556
W1 O12 W1 150.3(5) . 10_556
W3 O14 W2 121.7(3) . .
W2 O15 W2 152.2(5) 10_556 .
W2 O16 W6 151.1(3) . .
W1 O18 W3 123.1(3) . .
W2 O19 W1 122.8(3) . .
W4 O20 W4 120.9(5) 10_556 .
Si1 O21 W5 125.2(4) . .
Si1 O21 W7 124.5(2) . 10_556
W5 O21 W7 90.7(2) . 10_556
Si1 O21 W7 124.5(2) . .
W5 O21 W7 90.7(2) . .
W7 O21 W7 90.8(3) 10_556 .
W6 O22 W4 121.3(3) . .
W3 O23 W4 150.6(3) . .
Si1 O24 W6 124.4(5) . .
Si1 O24 W4 125.1(2) . .
W6 O24 W4 90.7(2) . .
Si1 O24 W4 125.1(2) . 10_556
W6 O24 W4 90.7(2) . 10_556
W4 O24 W4 90.3(3) . 10_556
C7 O25 Er2 137.2(7) . .
C7 O27 Er1 132.9(7) . .
Er2 O28 Er2 103.9(3) 3_655 .
Er2 O28 Er1 107.7(2) 3_655 .
Er2 O28 Er1 107.7(2) . .
Er1 O29 Er1 104.9(3) . 10_556
Er1 O29 Er2 107.5(2) . .
Er1 O29 Er2 107.5(2) 10_556 .
C33 O30 Er1 118.4(14) . .
C32 O31 Er3 158.7(10) . .
C33 O32 Er3 151(2) . .
C22 N1 C30 118.5(8) . .
C22 N1 Ru1 126.0(7) . .
C30 N1 Ru1 115.5(6) . .
C1 N2 C2 117.7(8) . .
C1 N2 Ru1 114.9(6) . .
C2 N2 Ru1 127.4(6) . .
C6 N3 C4 118.1(8) . .
C6 N3 Ru1 126.5(6) . .
C4 N3 Ru1 114.8(6) . .
C29 N4 C28 117.8(7) . .
C29 N4 Ru1 126.1(6) . .
C28 N4 Ru1 115.9(6) . .
C3 N5 C5 120.9(8) . .
C3 N5 Ru1 124.1(6) . .
C5 N5 Ru1 114.5(6) . .
C31 N6 C13 117.1(8) . .
C31 N6 Ru1 117.3(6) . .
C13 N6 Ru1 125.4(7) . .
N2 C1 C24 119.5(9) . .
N2 C1 C31 116.6(9) . .
C24 C1 C31 124.0(9) . .
C16 C2 N2 124.9(10) . .
N5 C3 C11 121.5(9) . .
N3 C4 C20 121.1(10) . .
N3 C4 C30 116.0(8) . .
C20 C4 C30 122.9(10) . .
C25 C5 N5 120.5(9) . .
C25 C5 C28 124.3(9) . .
N5 C5 C28 115.1(8) . .
N3 C6 C17 123.2(10) . .
O25 C7 O27 126.6(9) . .
O25 C7 C14 121.4(10) . .
O27 C7 C14 111.9(10) . .
C12 C8 C13 120.6(12) . .
C14 C9 C29 120.3(10) . .
C11 C10 C25 118.9(9) . .
C11 C10 C32 121.4(11) . .
C25 C10 C32 119.6(11) . .
C3 C11 C10 118.7(10) . .
C8 C12 C19 117.6(11) . .
N6 C13 C8 120.2(11) . .
C9 C14 C26 116.0(9) . .
C9 C14 C7 118.5(9) . .
C26 C14 C7 125.4(10) . .
C22 C15 C23 119.6(10) . .
C2 C16 C18 116.5(10) . .
C21 C17 C6 119.6(11) . .
C16 C18 C24 121.4(11) . .
C31 C19 C12 120.8(11) . .
C21 C20 C4 118.5(10) . .
C17 C21 C20 119.4(11) . .
N1 C22 C15 121.7(10) . .
C27 C23 C15 118.8(11) . .
C18 C24 C1 120.1(10) . .
C5 C25 C10 119.3(9) . .
C14 C26 C28 123.2(9) . .
C30 C27 C23 119.3(11) . .
N4 C28 C26 119.7(8) . .
N4 C28 C5 114.7(7) . .
C26 C28 C5 125.6(9) . .
N4 C29 C9 122.6(9) . .
C27 C30 N1 122.1(9) . .
C27 C30 C4 124.3(9) . .
N1 C30 C4 113.3(8) . .
N6 C31 C19 123.6(9) . .
N6 C31 C1 112.8(8) . .
C19 C31 C1 123.5(10) . .
O26 C32 O31 125.4(13) . .
O26 C32 C10 115.6(13) . .
O31 C32 C10 119.0(13) . .
O32 C33 O30 100(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O13 1.690(6) .
W1 O10 1.886(6) .
W1 O18 1.900(6) .
W1 O12 1.905(2) .
W1 O19 1.913(6) .
W1 O8 2.351(6) .
W2 O5 1.694(6) .
W2 O16 1.888(6) .
W2 O15 1.898(2) .
W2 O19 1.912(6) .
W2 O14 1.924(6) .
W2 O8 2.354(5) .
W3 O17 1.690(6) .
W3 O23 1.886(6) .
W3 O9 1.894(6) .
W3 O18 1.919(7) .
W3 O14 1.921(6) .
W3 O8 2.361(5) .
W4 O4 1.714(7) .
W4 O6 1.897(6) .
W4 O23 1.922(6) .
W4 O20 1.927(5) .
W4 O22 1.929(6) .
W4 O24 2.365(6) .
W5 O1 1.662(9) .
W5 O7 1.914(6) .
W5 O7 1.914(6) 10_556
W5 O10 1.921(6) 10_556
W5 O10 1.921(6) .
W5 O21 2.350(8) .
W6 O3 1.684(9) .
W6 O16 1.920(6) 10_556
W6 O16 1.920(6) .
W6 O22 1.924(6) .
W6 O22 1.924(6) 10_556
W6 O24 2.357(8) .
W7 O2 1.698(6) .
W7 O6 1.895(6) .
W7 O11 1.907(4) .
W7 O7 1.915(7) .
W7 O9 1.919(6) .
W7 O21 2.360(6) .
Er1 O27 2.301(7) .
Er1 O27 2.301(7) 12_655
Er1 O29 2.341(4) 3_655
Er1 O29 2.341(4) .
Er1 O3W 2.352(8) 12_655
Er1 O3W 2.352(8) .
Er1 O28 2.376(9) .
Er1 O30 2.389(12) .
Er1 Er1 3.7130(13) 10_556
Er1 Er2 3.8006(9) 3_655
Er1 Er2 3.8007(9) .
Er2 O25 2.262(7) .
Er2 O25 2.262(7) 10_556
Er2 O28 2.331(5) .
Er2 O28 2.331(5) 10_556
Er2 O2W 2.367(10) .
Er2 O1W 2.368(11) 10_556
Er2 O1W 2.368(11) .
Er2 O29 2.373(9) .
Er2 Er2 3.6726(12) 3_655
Er2 Er1 3.8007(9) 10_556
Er3 O31 2.200(11) 4_556
Er3 O31 2.200(11) 9_656
Er3 O31 2.200(11) 12_655
Er3 O31 2.200(11) .
Er3 O32 2.249(15) 9_656
Er3 O32 2.249(15) .
Ru1 N5 2.040(7) .
Ru1 N1 2.042(7) .
Ru1 N3 2.045(7) .
Ru1 N4 2.046(6) .
Ru1 N2 2.047(7) .
Ru1 N6 2.073(7) .
Si1 O24 1.594(8) .
Si1 O8 1.600(6) 10_556
Si1 O8 1.600(6) .
Si1 O21 1.607(8) .
O11 W7 1.907(4) 10_556
O12 W1 1.905(2) 10_556
O15 W2 1.898(2) 10_556
O20 W4 1.927(5) 10_556
O21 W7 2.360(6) 10_556
O24 W4 2.365(6) 10_556
O25 C7 1.193(11) .
O26 C32 1.249(14) .
O27 C7 1.295(11) .
O28 Er2 2.331(5) 3_655
O29 Er1 2.341(4) 10_556
O30 C33 1.64(4) .
O31 C32 1.264(15) .
O32 C33 1.30(3) .
N1 C22 1.334(10) .
N1 C30 1.381(10) .
N2 C1 1.355(11) .
N2 C2 1.360(10) .
N3 C6 1.341(10) .
N3 C4 1.351(11) .
N4 C29 1.343(10) .
N4 C28 1.351(10) .
N5 C3 1.346(11) .
N5 C5 1.377(10) .
N6 C31 1.321(11) .
N6 C13 1.378(11) .
C1 C24 1.379(13) .
C1 C31 1.462(12) .
C2 C16 1.345(13) .
C3 C11 1.393(12) .
C4 C20 1.412(12) .
C4 C30 1.459(12) .
C5 C25 1.362(11) .
C5 C28 1.441(12) .
C6 C17 1.388(12) .
C7 C14 1.488(12) .
C8 C12 1.347(15) .
C8 C13 1.417(14) .
C9 C14 1.360(12) .
C9 C29 1.375(11) .
C10 C11 1.394(12) .
C10 C25 1.443(14) .
C10 C32 1.523(15) .
C12 C19 1.374(14) .
C14 C26 1.363(12) .
C15 C22 1.384(13) .
C15 C23 1.396(13) .
C16 C18 1.356(14) .
C17 C21 1.336(14) .
C18 C24 1.365(13) .
C19 C31 1.359(12) .
C20 C21 1.406(14) .
C23 C27 1.382(14) .
C26 C28 1.368(11) .
C27 C30 1.366(13) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 -0.006 -0.005 17186 5846 ' '
