# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Lu
_database_code_depnum_ccdc_archive 'CCDC 1976081'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yuan Wu'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H101 Lu N10 O62 Si W12'
_chemical_formula_sum            'C67 H101 Lu N10 O62 Si W12'
_chemical_formula_weight         4447.83

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4305(3)
_cell_length_b                   20.3724(5)
_cell_length_c                   20.9305(6)
_cell_angle_alpha                62.479(3)
_cell_angle_beta                 88.556(2)
_cell_angle_gamma                88.368(2)
_cell_volume                     5076.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(17)
_cell_measurement_reflns_used    29004
_cell_measurement_theta_min      3.7800
_cell_measurement_theta_max      30.1910

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.910
_exptl_crystal_F_000             4084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    14.615
_shelx_estimated_absorpt_T_min   0.190
_shelx_estimated_absorpt_T_max   0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.18747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(17)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            58958
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.860
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17844
_reflns_number_gt                15779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+10.6400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17844
_refine_ls_number_parameters     1373
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.68775(3) -0.46622(2) 0.54658(2) 0.01748(9) Uani 1 1 d . . . . .
Si1 Si 0.29513(13) 0.18549(10) 0.19242(10) 0.0057(4) Uani 1 1 d . . . . .
W1 W 0.39698(2) 0.28461(2) 0.27376(2) 0.00996(7) Uani 1 1 d . . . . .
W2 W 0.17046(2) 0.17442(2) 0.34819(2) 0.01042(7) Uani 1 1 d . . . . .
W3 W 0.16161(2) 0.34481(2) 0.17369(2) 0.01086(8) Uani 1 1 d . . . . .
W4 W 0.29210(2) 0.02375(2) 0.35926(2) 0.01184(8) Uani 1 1 d . . . . .
W5 W 0.52025(2) 0.13312(2) 0.28844(2) 0.01078(7) Uani 1 1 d . . . . .
W6 W 0.51569(2) 0.28810(2) 0.12966(2) 0.01073(8) Uani 1 1 d . . . . .
W7 W 0.08085(2) 0.08096(2) 0.26748(2) 0.01166(8) Uani 1 1 d . . . . .
W8 W 0.41379(2) 0.18358(2) 0.04207(2) 0.01176(8) Uani 1 1 d . . . . .
W9 W 0.42355(2) 0.02824(2) 0.19915(2) 0.01158(8) Uani 1 1 d . . . . .
W10 W 0.28028(2) 0.35100(2) 0.02848(2) 0.01209(8) Uani 1 1 d . . . . .
W11 W 0.20961(2) 0.08221(2) 0.10892(2) 0.01240(8) Uani 1 1 d . . . . .
W12 W 0.07538(2) 0.25069(2) 0.09229(2) 0.01222(8) Uani 1 1 d . . . . .
O1 O 0.2324(3) 0.1341(3) 0.2655(3) 0.0103(11) Uani 1 1 d . . . . .
O2 O 0.3246(3) 0.1372(3) 0.1508(3) 0.0108(11) Uani 1 1 d . . . . .
O3 O 0.2273(3) 0.2575(3) 0.1399(3) 0.0110(11) Uani 1 1 d . . . . .
O4 O 0.3953(3) 0.2130(3) 0.2137(3) 0.0088(11) Uani 1 1 d . . . . .
O5 O 0.1332(3) 0.2618(3) 0.2629(3) 0.0099(11) Uani 1 1 d . . . . .
O6 O 0.2976(3) 0.2186(3) 0.3342(3) 0.0126(12) Uani 1 1 d . . . . .
O7 O 0.2196(4) 0.3997(3) 0.0785(3) 0.0133(12) Uani 1 1 d . . . . .
O8 O 0.4033(3) 0.3431(3) 0.0750(3) 0.0128(12) Uani 1 1 d . . . . .
O9 O 0.2329(4) 0.0803(3) 0.4030(3) 0.0132(12) Uani 1 1 d . . . . .
O10 O 0.5858(3) 0.2084(3) 0.2056(3) 0.0119(11) Uani 1 1 d . . . . .
O11 O 0.4130(3) 0.0770(3) 0.3465(3) 0.0114(11) Uani 1 1 d . . . . .
O12 O 0.1389(4) 0.1752(3) 0.0764(3) 0.0136(12) Uani 1 1 d . . . . .
O13 O 0.2922(3) 0.3380(3) 0.2114(3) 0.0117(11) Uani 1 1 d . . . . .
O14 O 0.5033(4) 0.0809(3) 0.2342(3) 0.0117(11) Uani 1 1 d . . . . .
O15 O 0.1439(4) 0.0564(3) 0.1988(3) 0.0127(12) Uani 1 1 d . . . . .
O16 O 0.4175(4) 0.3362(3) 0.3177(3) 0.0155(12) Uani 1 1 d . . . . .
O17 O 0.1606(3) 0.0039(3) 0.3403(3) 0.0131(12) Uani 1 1 d . . . . .
O18 O -0.0364(4) 0.2591(3) 0.0520(3) 0.0189(13) Uani 1 1 d . . . . .
O19 O 0.4903(3) 0.3290(3) 0.1950(3) 0.0116(11) Uani 1 1 d . . . . .
O20 O 0.0486(3) 0.1735(3) 0.1874(3) 0.0127(12) Uani 1 1 d . . . . .
O21 O 0.0640(3) 0.1241(3) 0.3311(3) 0.0119(11) Uani 1 1 d . . . . .
O22 O 0.4936(3) 0.2061(3) 0.3199(3) 0.0115(11) Uani 1 1 d . . . . .
O23 O 0.4964(3) 0.2262(3) 0.0856(3) 0.0118(11) Uani 1 1 d . . . . .
O24 O 0.1196(4) 0.1910(3) 0.4148(3) 0.0146(12) Uani 1 1 d . . . . .
O25 O 0.4790(4) 0.2051(3) -0.0357(3) 0.0159(12) Uani 1 1 d . . . . .
O26 O 0.1400(4) 0.0380(3) 0.0737(3) 0.0191(13) Uani 1 1 d . . . . .
O27 O 0.3196(4) -0.0565(3) 0.4337(3) 0.0193(13) Uani 1 1 d . . . . .
O28 O 0.4735(4) 0.0883(3) 0.1038(3) 0.0141(12) Uani 1 1 d . . . . .
O29 O 0.3440(3) 0.0040(3) 0.2847(3) 0.0126(12) Uani 1 1 d . . . . .
O30 O 0.3320(3) 0.2697(3) 0.0143(3) 0.0103(11) Uani 1 1 d . . . . .
O31 O 0.6208(4) 0.0877(3) 0.3394(3) 0.0160(12) Uani 1 1 d . . . . .
O32 O 0.1485(3) 0.3244(3) 0.0142(3) 0.0112(11) Uani 1 1 d . . . . .
O33 O 0.6127(4) 0.3411(3) 0.0804(3) 0.0189(13) Uani 1 1 d . . . . .
O34 O 0.0559(3) 0.3196(3) 0.1304(3) 0.0130(12) Uani 1 1 d . . . . .
O35 O 0.4917(4) -0.0511(3) 0.2228(3) 0.0163(12) Uani 1 1 d . . . . .
O36 O 0.3024(4) 0.4245(3) -0.0540(3) 0.0202(13) Uani 1 1 d . . . . .
O37 O 0.3097(4) 0.0080(3) 0.1576(3) 0.0127(11) Uani 1 1 d . . . . .
O38 O 0.1093(4) 0.4151(3) 0.1859(3) 0.0146(12) Uani 1 1 d . . . . .
O39 O 0.3031(4) 0.1318(3) 0.0313(3) 0.0163(12) Uani 1 1 d . . . . .
O40 O -0.0287(4) 0.0347(3) 0.2823(3) 0.0175(12) Uani 1 1 d . . . . .
O41 O 0.5825(4) -0.4140(4) 0.6005(3) 0.0298(15) Uani 1 1 d . . . . .
H41B H 0.598239 -0.387976 0.620792 0.036 Uiso 1 1 d R U . . .
H41C H 0.522999 -0.427986 0.613102 0.036 Uiso 1 1 d R U . . .
O42 O 0.6943(4) -0.5362(3) 0.4872(3) 0.0243(14) Uani 1 1 d . . . . .
H42B H 0.676340 -0.580763 0.503333 0.029 Uiso 1 1 d R U . . .
H42C H 0.727800 -0.524653 0.448573 0.029 Uiso 1 1 d R U . . .
O43 O 0.5765(4) -0.5553(3) 0.6054(3) 0.0311(16) Uani 1 1 d . . . . .
H43E H 0.579420 -0.584061 0.650350 0.037 Uiso 1 1 d R U . . .
H43D H 0.529850 -0.569391 0.588100 0.037 Uiso 1 1 d R U . . .
O44 O 0.4072(4) 0.6412(3) 0.2541(3) 0.0304(15) Uani 1 1 d . . . . .
H44D H 0.353819 0.640333 0.233492 0.036 Uiso 1 1 d R U . . .
H44E H 0.424819 0.685963 0.236552 0.036 Uiso 1 1 d R U . . .
O45 O 0.2444(5) 0.6834(4) 0.1672(4) 0.0413(18) Uani 1 1 d . . . . .
H45D H 0.218556 0.657830 0.149584 0.050 Uiso 1 1 d R U . . .
H45E H 0.223206 0.727840 0.143534 0.050 Uiso 1 1 d R U . . .
O46 O 0.6049(5) 0.4386(4) 0.3379(4) 0.058(2) Uani 1 1 d . . . . .
H46D H 0.620212 0.392873 0.355358 0.069 Uiso 1 1 d R U . . .
H46E H 0.654682 0.460763 0.342658 0.069 Uiso 1 1 d R U . . .
O47A O 0.6538(6) -0.6765(5) 0.5192(4) 0.030(3) Uani 0.735(14) 1 d . . P . .
O47B O 0.5901(14) -0.6259(11) 0.4562(12) 0.019(7) Uani 0.265(14) 1 d . . P . .
O51 O 0.5347(4) -0.2854(3) 0.4224(3) 0.0255(14) Uani 1 1 d . . . . .
O52 O 0.5755(4) -0.4034(3) 0.4587(3) 0.0181(13) Uani 1 1 d . . . . .
O53 O 0.7307(4) -0.1184(3) 0.1409(3) 0.0207(13) Uani 1 1 d . . . . .
O54 O 0.4140(4) -0.2013(3) 0.1704(3) 0.0232(14) Uani 1 1 d . . . . .
O55 O 0.8347(4) -0.5354(4) 0.5894(3) 0.0320(15) Uani 1 1 d . . . . .
O56 O 0.7519(4) -0.5078(3) 0.6650(3) 0.0233(14) Uani 1 1 d . . . . .
O57 O 0.8611(4) -0.6197(3) 0.9106(3) 0.0205(13) Uani 1 1 d . . . . .
O58 O 1.1375(4) -0.4823(3) 0.8112(3) 0.0263(14) Uani 1 1 d . . . . .
O59 O 0.7706(4) -0.3601(3) 0.5259(3) 0.0201(13) Uani 1 1 d . . . . .
O60 O 0.7919(4) -0.3995(3) 0.4443(3) 0.0190(13) Uani 1 1 d . . . . .
O61 O 1.0775(4) -0.1850(3) 0.4707(3) 0.0204(13) Uani 1 1 d . . . . .
O62 O 0.7939(4) -0.0496(3) 0.3825(3) 0.0175(12) Uani 1 1 d . . . . .
O63 O 0.7018(5) 0.2982(4) 0.4036(4) 0.049(2) Uani 1 1 d . . . . .
O64 O 0.7940(5) -0.5230(4) 0.3702(3) 0.0376(17) Uani 1 1 d . . . . .
O65 O -0.1549(5) 0.1783(4) -0.0736(4) 0.0446(19) Uani 1 1 d . . . . .
N1 N 0.5744(4) -0.1626(3) 0.1518(3) 0.0134(14) Uani 1 1 d . . . . .
N2 N 1.0023(5) -0.5543(4) 0.8631(3) 0.0157(15) Uani 1 1 d . . . . .
N3 N 0.9404(4) -0.1123(3) 0.4210(3) 0.0110(14) Uani 1 1 d . . . . .
N4 N 0.4349(4) 0.1453(4) 0.5257(3) 0.0142(14) Uani 1 1 d . . . . .
N5 N 0.4421(5) 0.5415(4) 0.1329(4) 0.0208(16) Uani 1 1 d . . . . .
N6 N -0.2163(5) 0.1018(4) 0.1447(4) 0.0267(18) Uani 1 1 d . . . . .
N7 N 0.2158(6) -0.2032(6) 0.3101(5) 0.046(2) Uani 1 1 d . . . . .
N8 N 0.7944(5) 0.2889(4) 0.3165(4) 0.0315(19) Uani 1 1 d . . . . .
N9 N 0.9414(6) -0.5871(5) 0.3973(4) 0.037(2) Uani 1 1 d . . . . .
N10 N 0.0131(5) 0.1689(4) -0.0827(4) 0.0291(19) Uani 1 1 d . . . . .
C1 C 0.5694(6) -0.3357(5) 0.4110(5) 0.0187(19) Uani 1 1 d . . . . .
C2 C 0.5999(5) -0.3180(4) 0.3353(4) 0.0147(17) Uani 1 1 d . . . . .
C3 C 0.6428(6) -0.3719(4) 0.3208(4) 0.0175(18) Uani 1 1 d . . . . .
H3A H 0.655641 -0.418934 0.358257 0.021 Uiso 1 1 calc R U . . .
C4 C 0.6673(6) -0.3558(5) 0.2489(5) 0.023(2) Uani 1 1 d . . . . .
H4A H 0.697108 -0.391846 0.238972 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6464(6) -0.2857(4) 0.1935(4) 0.0179(18) Uani 1 1 d . . . . .
H5A H 0.661361 -0.274584 0.145932 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6035(5) -0.2330(4) 0.2096(4) 0.0154(17) Uani 1 1 d . . . . .
C7 C 0.5820(5) -0.2475(4) 0.2798(4) 0.0151(17) Uiso 1 1 d . . . . .
H7A H 0.555790 -0.210403 0.289663 0.018 Uiso 1 1 calc R U . . .
C8 C 0.6466(6) -0.1084(4) 0.1171(4) 0.0147(17) Uani 1 1 d . . . . .
C9 C 0.4730(6) -0.1534(4) 0.1348(4) 0.0153(17) Uani 1 1 d . . . . .
C10 C 0.4429(6) -0.0841(4) 0.0717(4) 0.0164(18) Uani 1 1 d . . . . .
C11 C 0.5142(5) -0.0324(4) 0.0319(4) 0.0098(16) Uani 1 1 d . U . . .
C12 C 0.6159(6) -0.0425(4) 0.0520(4) 0.0136(17) Uani 1 1 d . . . . .
C13 C 0.6848(6) 0.0087(4) 0.0104(4) 0.0178(18) Uani 1 1 d . . . . .
H13A H 0.751470 0.000654 0.023379 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6562(6) 0.0727(4) -0.0511(4) 0.0158(18) Uani 1 1 d . . . . .
H14A H 0.703466 0.107622 -0.078144 0.019 Uiso 1 1 calc R U . . .
C15 C 0.8288(6) -0.5336(5) 0.6492(5) 0.0212(19) Uani 1 1 d . . . . .
C16 C 0.9150(6) -0.5612(5) 0.6988(5) 0.0221(19) Uani 1 1 d . . . . .
C17 C 0.9929(7) -0.5992(5) 0.6862(5) 0.030(2) Uani 1 1 d . . . . .
H17A H 0.991250 -0.609248 0.647179 0.036 Uiso 1 1 calc R U . . .
C18 C 1.0735(6) -0.6225(6) 0.7315(5) 0.031(2) Uani 1 1 d . . . . .
H18A H 1.126124 -0.648256 0.722980 0.038 Uiso 1 1 calc R U . . .
C19 C 1.0762(6) -0.6077(5) 0.7891(5) 0.028(2) Uani 1 1 d . . . . .
H19A H 1.131092 -0.622918 0.819141 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9978(6) -0.5704(4) 0.8028(4) 0.0184(19) Uani 1 1 d . . . . .
C21 C 0.9182(6) -0.5459(4) 0.7579(4) 0.0153(17) Uani 1 1 d . . . . .
H21A H 0.866470 -0.519381 0.766206 0.018 Uiso 1 1 calc R U . . .
C22 C 0.9256(6) -0.5805(4) 0.9152(4) 0.0172(18) Uani 1 1 d . . . . .
C23 C 1.0764(6) -0.5063(5) 0.8609(4) 0.0183(18) Uani 1 1 d . . . . .
C24 C 1.0774(6) -0.4861(4) 0.9207(4) 0.0162(18) Uani 1 1 d . . . . .
C25 C 0.9998(5) -0.5110(4) 0.9723(4) 0.0130(16) Uiso 1 1 d . . . . .
C26 C 0.9259(6) -0.5576(4) 0.9717(4) 0.0162(18) Uani 1 1 d . . . . .
C27 C 0.8516(6) -0.5810(4) 1.0233(4) 0.0203(19) Uani 1 1 d . . . . .
H27A H 0.801832 -0.611097 1.021936 0.024 Uiso 1 1 calc R U . . .
C28 C 0.8507(5) -0.5594(4) 1.0783(4) 0.0146(17) Uani 1 1 d . . . . .
H28A H 0.801289 -0.576197 1.113862 0.018 Uiso 1 1 calc R U . . .
C29 C 0.8004(5) -0.3494(4) 0.4642(4) 0.0163(18) Uani 1 1 d . . . . .
C30 C 0.8421(6) -0.2771(4) 0.4135(5) 0.0181(18) Uani 1 1 d . . . . .
C31 C 0.8406(5) -0.2520(4) 0.3397(4) 0.0171(18) Uani 1 1 d . . . . .
H31A H 0.816968 -0.282456 0.321508 0.020 Uiso 1 1 calc R U . . .
C32 C 0.8740(6) -0.1820(5) 0.2927(4) 0.024(2) Uani 1 1 d . . . . .
H32A H 0.872319 -0.165764 0.243236 0.029 Uiso 1 1 calc R U . . .
C33 C 0.9094(6) -0.1365(4) 0.3186(4) 0.0173(18) Uani 1 1 d . . . . .
H33A H 0.932268 -0.089615 0.287119 0.021 Uiso 1 1 calc R U . . .
C34 C 0.9106(5) -0.1618(4) 0.3934(4) 0.0133(17) Uani 1 1 d . . . . .
C35 C 0.8775(5) -0.2314(4) 0.4405(4) 0.0147(17) Uani 1 1 d . . . . .
H35A H 0.878763 -0.247632 0.489943 0.018 Uiso 1 1 calc R U . . .
C36 C 1.0276(5) -0.1323(4) 0.4627(4) 0.0143(17) Uiso 1 1 d . . . . .
C37 C 0.8718(6) -0.0561(4) 0.4129(4) 0.0138(17) Uani 1 1 d . . . . .
C38 C 0.9002(5) -0.0072(4) 0.4440(4) 0.0138(17) Uani 1 1 d . . . . .
C39 C 0.9877(6) -0.0223(4) 0.4846(4) 0.0162(18) Uani 1 1 d . . . . .
C40 C 1.0522(5) -0.0830(4) 0.4945(4) 0.0122(17) Uani 1 1 d . . . . .
C41 C 1.1371(6) -0.0958(4) 0.5333(4) 0.0160(18) Uani 1 1 d . . . . .
H41A H 1.178696 -0.135525 0.539549 0.019 Uiso 1 1 calc R U . . .
C42 C 1.1631(5) -0.0508(4) 0.5636(4) 0.0121(17) Uani 1 1 d . . . . .
H42A H 1.222219 -0.059486 0.588677 0.015 Uiso 1 1 calc R U . . .
C43 C 0.4475(6) 0.1140(5) 0.6059(4) 0.022(2) Uani 1 1 d . . . . .
H43A H 0.453405 0.153764 0.617953 0.034 Uiso 1 1 calc R U . . .
H43B H 0.390637 0.085029 0.630447 0.034 Uiso 1 1 calc R U . . .
H43C H 0.506543 0.083210 0.620230 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4257(6) 0.0835(5) 0.5071(5) 0.0219(19) Uani 1 1 d . . . . .
H44A H 0.484767 0.052752 0.521547 0.033 Uiso 1 1 calc R U . . .
H44B H 0.368853 0.054618 0.531698 0.033 Uiso 1 1 calc R U . . .
H44C H 0.417739 0.103407 0.456023 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3430(5) 0.1931(4) 0.5032(4) 0.0180(18) Uani 1 1 d . . . . .
H45A H 0.348835 0.232994 0.515229 0.027 Uiso 1 1 calc R U . . .
H45B H 0.335004 0.212993 0.452148 0.027 Uiso 1 1 calc R U . . .
H45C H 0.286118 0.164205 0.527823 0.027 Uiso 1 1 calc R U . . .
C46 C 0.5228(5) 0.1923(4) 0.4858(4) 0.0159(18) Uani 1 1 d . . . . .
H46A H 0.528202 0.231999 0.498085 0.024 Uiso 1 1 calc R U . . .
H46B H 0.582608 0.162389 0.499167 0.024 Uiso 1 1 calc R U . . .
H46C H 0.513277 0.212367 0.434873 0.024 Uiso 1 1 calc R U . . .
C47 C 0.4498(7) 0.5119(5) 0.0796(5) 0.026(2) Uani 1 1 d . . . . .
H47A H 0.398300 0.534030 0.044582 0.039 Uiso 1 1 calc R U . . .
H47B H 0.513721 0.523500 0.055875 0.039 Uiso 1 1 calc R U . . .
H47C H 0.442285 0.459190 0.104169 0.039 Uiso 1 1 calc R U . . .
C48 C 0.4512(7) 0.6238(4) 0.0959(5) 0.025(2) Uani 1 1 d . . . . .
H48A H 0.399460 0.645518 0.061026 0.038 Uiso 1 1 calc R U . . .
H48B H 0.445103 0.641949 0.130788 0.038 Uiso 1 1 calc R U . . .
H48C H 0.515005 0.636809 0.072077 0.038 Uiso 1 1 calc R U . . .
C49 C 0.3419(6) 0.5213(5) 0.1708(5) 0.029(2) Uani 1 1 d . . . . .
H49A H 0.289906 0.543294 0.136175 0.043 Uiso 1 1 calc R U . . .
H49B H 0.335702 0.468469 0.194527 0.043 Uiso 1 1 calc R U . . .
H49C H 0.336455 0.539344 0.205831 0.043 Uiso 1 1 calc R U . . .
C50 C 0.5213(6) 0.5075(5) 0.1867(5) 0.026(2) Uani 1 1 d . . . . .
H50A H 0.514934 0.454640 0.210223 0.039 Uiso 1 1 calc R U . . .
H50B H 0.585253 0.520230 0.163071 0.039 Uiso 1 1 calc R U . . .
H50C H 0.515351 0.525371 0.221782 0.039 Uiso 1 1 calc R U . . .
C51 C -0.2828(8) 0.1448(7) 0.0826(6) 0.051(3) Uani 1 1 d . . . . .
H51A H -0.296957 0.115521 0.058884 0.076 Uiso 1 1 calc R U . . .
H51B H -0.343934 0.157276 0.099550 0.076 Uiso 1 1 calc R U . . .
H51C H -0.250465 0.189340 0.049181 0.076 Uiso 1 1 calc R U . . .
C52 C -0.2645(7) 0.0319(6) 0.1990(7) 0.047(3) Uani 1 1 d . . . . .
H52A H -0.220020 0.005435 0.238285 0.071 Uiso 1 1 calc R U . . .
H52B H -0.325111 0.044154 0.216742 0.071 Uiso 1 1 calc R U . . .
H52C H -0.279238 0.001571 0.176553 0.071 Uiso 1 1 calc R U . . .
C53 C -0.1213(6) 0.0821(5) 0.1185(5) 0.032(2) Uani 1 1 d . . . . .
H53A H -0.078577 0.054339 0.158603 0.048 Uiso 1 1 calc R U . . .
H53B H -0.135573 0.052695 0.094925 0.048 Uiso 1 1 calc R U . . .
H53C H -0.088818 0.126495 0.085051 0.048 Uiso 1 1 calc R U . . .
C54 C -0.1964(6) 0.1492(5) 0.1797(5) 0.030(2) Uani 1 1 d . . . . .
H54A H -0.153571 0.122870 0.220115 0.045 Uiso 1 1 calc R U . . .
H54B H -0.164707 0.193751 0.145615 0.045 Uiso 1 1 calc R U . . .
H54C H -0.258177 0.161687 0.195984 0.045 Uiso 1 1 calc R U . . .
C55 C 0.1812(11) -0.1848(10) 0.2362(9) 0.098(5) Uani 1 1 d . U . . .
H55A H 0.218797 -0.144344 0.201000 0.147 Uiso 1 1 calc R U . . .
H55B H 0.190747 -0.227255 0.228017 0.147 Uiso 1 1 calc R U . . .
H55C H 0.111757 -0.171121 0.232117 0.147 Uiso 1 1 calc R U . . .
C56 C 0.1605(9) -0.2645(7) 0.3652(8) 0.073(4) Uani 1 1 d . . . . .
H56A H 0.090402 -0.253304 0.359149 0.109 Uiso 1 1 calc R U . . .
H56B H 0.175008 -0.308690 0.360844 0.109 Uiso 1 1 calc R U . . .
H56C H 0.179651 -0.271951 0.412007 0.109 Uiso 1 1 calc R U . . .
C57 C 0.3242(8) -0.2144(8) 0.3142(9) 0.080(5) Uani 1 1 d . . . . .
H57A H 0.355448 -0.171982 0.276393 0.120 Uiso 1 1 calc R U . . .
H57B H 0.346325 -0.220908 0.360049 0.120 Uiso 1 1 calc R U . . .
H57C H 0.341682 -0.257647 0.308885 0.120 Uiso 1 1 calc R U . . .
C58 C 0.1889(8) -0.1368(6) 0.3180(7) 0.056(3) Uani 1 1 d . . . . .
H58A H 0.224120 -0.095126 0.282368 0.083 Uiso 1 1 calc R U . . .
H58B H 0.118477 -0.127364 0.311673 0.083 Uiso 1 1 calc R U . . .
H58C H 0.206542 -0.144674 0.365229 0.083 Uiso 1 1 calc R U . . .
C59 C 0.7803(7) 0.2840(5) 0.3812(5) 0.034(2) Uani 1 1 d . . . . .
H59A H 0.834233 0.268528 0.412098 0.041 Uiso 1 1 calc R U . . .
C60 C 0.8880(8) 0.2739(6) 0.2924(6) 0.052(3) Uani 1 1 d . . . . .
H60A H 0.882073 0.280699 0.244067 0.078 Uiso 1 1 calc R U . . .
H60B H 0.936577 0.307126 0.293241 0.078 Uiso 1 1 calc R U . . .
H60C H 0.908511 0.223773 0.323458 0.078 Uiso 1 1 calc R U . . .
C61 C 0.7117(8) 0.3152(7) 0.2653(7) 0.065(4) Uani 1 1 d . . . . .
H61A H 0.733086 0.315746 0.220910 0.098 Uiso 1 1 calc R U . . .
H61B H 0.656440 0.282635 0.285233 0.098 Uiso 1 1 calc R U . . .
H61C H 0.691695 0.364299 0.256230 0.098 Uiso 1 1 calc R U . . .
C62 C 0.8635(6) -0.5560(5) 0.3566(5) 0.027(2) Uani 1 1 d . . . . .
H62A H 0.860415 -0.558984 0.313692 0.033 Uiso 1 1 calc R U . . .
C63 C 0.9538(8) -0.5858(7) 0.4671(6) 0.055(3) Uani 1 1 d . . . . .
H63A H 1.014720 -0.611151 0.488924 0.083 Uiso 1 1 calc R U . . .
H63B H 0.955958 -0.535422 0.458899 0.083 Uiso 1 1 calc R U . . .
H63C H 0.898675 -0.609977 0.498668 0.083 Uiso 1 1 calc R U . . .
C64 C 1.0191(7) -0.6260(6) 0.3760(6) 0.042(3) Uani 1 1 d . . . . .
H64A H 1.069768 -0.645103 0.411930 0.063 Uiso 1 1 calc R U . . .
H64B H 0.989938 -0.666199 0.371518 0.063 Uiso 1 1 calc R U . . .
H64C H 1.048085 -0.592174 0.330569 0.063 Uiso 1 1 calc R U . . .
C65 C -0.0709(6) 0.2019(5) -0.0782(5) 0.030(2) Uani 1 1 d . . . . .
H65A H -0.065685 0.247516 -0.078527 0.036 Uiso 1 1 calc R U . . .
C66 C 0.1103(6) 0.2035(5) -0.0910(5) 0.029(2) Uani 1 1 d . . . . .
H66A H 0.161952 0.171057 -0.093227 0.044 Uiso 1 1 calc R U . . .
H66B H 0.111296 0.249557 -0.134507 0.044 Uiso 1 1 calc R U . . .
H66C H 0.121081 0.212450 -0.050507 0.044 Uiso 1 1 calc R U . . .
C67 C 0.0127(6) 0.0971(5) -0.0820(5) 0.031(2) Uani 1 1 d . . . . .
H67A H 0.079928 0.081768 -0.085700 0.046 Uiso 1 1 calc R U . . .
H67B H -0.017133 0.061443 -0.037786 0.046 Uiso 1 1 calc R U . . .
H67C H -0.024843 0.100868 -0.121978 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O43 2.245(5) . ?
Lu1 O52 2.269(5) . ?
Lu1 O42 2.283(6) . ?
Lu1 O59 2.313(5) . ?
Lu1 O41 2.314(6) . ?
Lu1 O55 2.333(6) . ?
Lu1 O60 2.378(5) . ?
Lu1 O56 2.394(6) . ?
Lu1 C29 2.684(7) . ?
Lu1 C15 2.723(8) . ?
Si1 O4 1.621(5) . ?
Si1 O2 1.622(6) . ?
Si1 O1 1.628(5) . ?
Si1 O3 1.635(5) . ?
W1 O16 1.717(5) . ?
W1 O13 1.887(5) . ?
W1 O6 1.906(5) . ?
W1 O19 1.921(5) . ?
W1 O22 1.922(5) . ?
W1 O4 2.325(5) . ?
W2 O24 1.703(5) . ?
W2 O9 1.902(5) . ?
W2 O6 1.906(5) . ?
W2 O5 1.913(5) . ?
W2 O21 1.915(5) . ?
W2 O1 2.358(5) . ?
W3 O38 1.698(5) . ?
W3 O5 1.891(5) . ?
W3 O34 1.907(5) . ?
W3 O13 1.916(5) . ?
W3 O7 1.933(5) . ?
W3 O3 2.341(5) . ?
W4 O27 1.697(5) . ?
W4 O29 1.895(5) . ?
W4 O17 1.914(5) . ?
W4 O9 1.920(5) . ?
W4 O11 1.922(5) . ?
W4 O1 2.334(5) . ?
W5 O31 1.705(5) . ?
W5 O11 1.893(5) . ?
W5 O14 1.902(5) . ?
W5 O22 1.906(5) . ?
W5 O10 1.917(5) . ?
W5 O4 2.353(5) . ?
W6 O33 1.706(5) . ?
W6 O23 1.900(5) . ?
W6 O8 1.910(5) . ?
W6 O10 1.912(5) . ?
W6 O19 1.922(5) . ?
W6 O4 2.357(4) . ?
W7 O40 1.713(5) . ?
W7 O15 1.902(5) . ?
W7 O20 1.903(5) . ?
W7 O21 1.913(5) . ?
W7 O17 1.926(5) . ?
W7 O1 2.324(5) . ?
W8 O25 1.703(5) . ?
W8 O30 1.898(5) . ?
W8 O23 1.912(5) . ?
W8 O39 1.923(5) . ?
W8 O28 1.930(5) . ?
W8 O2 2.335(5) . ?
W9 O35 1.702(5) . ?
W9 O28 1.912(5) . ?
W9 O14 1.915(5) . ?
W9 O37 1.924(5) . ?
W9 O29 1.926(5) . ?
W9 O2 2.355(5) . ?
W10 O36 1.709(5) . ?
W10 O7 1.901(5) . ?
W10 O8 1.904(5) . ?
W10 O30 1.922(5) . ?
W10 O32 1.935(5) . ?
W10 O3 2.337(5) . ?
W11 O26 1.710(5) . ?
W11 O15 1.903(5) . ?
W11 O37 1.913(5) . ?
W11 O39 1.921(5) . ?
W11 O12 1.922(5) . ?
W11 O2 2.342(5) . ?
W12 O18 1.705(5) . ?
W12 O12 1.894(5) . ?
W12 O32 1.904(5) . ?
W12 O20 1.915(5) . ?
W12 O34 1.918(5) . ?
W12 O3 2.329(5) . ?
O47A O47B 1.51(2) . ?
O51 C1 1.231(10) . ?
O52 C1 1.278(9) . ?
O53 C8 1.220(9) . ?
O54 C9 1.216(9) . ?
O55 C15 1.269(11) . ?
O56 C15 1.251(10) . ?
O57 C22 1.230(10) . ?
O58 C23 1.226(9) . ?
O59 C29 1.264(10) . ?
O60 C29 1.276(10) . ?
O61 C36 1.195(9) . ?
O62 C37 1.211(9) . ?
O63 C59 1.225(11) . ?
O64 C62 1.237(11) . ?
O65 C65 1.223(10) . ?
N1 C9 1.402(9) . ?
N1 C8 1.403(9) . ?
N1 C6 1.436(10) . ?
N2 C23 1.402(10) . ?
N2 C22 1.404(10) . ?
N2 C20 1.447(11) . ?
N3 C37 1.399(10) . ?
N3 C36 1.412(10) . ?
N3 C34 1.443(10) . ?
N4 C44 1.488(10) . ?
N4 C45 1.494(9) . ?
N4 C43 1.506(10) . ?
N4 C46 1.511(9) . ?
N5 C50 1.475(11) . ?
N5 C48 1.493(10) . ?
N5 C47 1.494(11) . ?
N5 C49 1.512(10) . ?
N6 C51 1.490(12) . ?
N6 C54 1.491(11) . ?
N6 C53 1.492(10) . ?
N6 C52 1.502(12) . ?
N7 C56 1.457(14) . ?
N7 C57 1.465(13) . ?
N7 C58 1.471(14) . ?
N7 C55 1.496(17) . ?
N8 C59 1.318(13) . ?
N8 C60 1.421(12) . ?
N8 C61 1.472(13) . ?
N9 C62 1.315(11) . ?
N9 C64 1.475(13) . ?
N9 C63 1.488(13) . ?
N10 C65 1.321(11) . ?
N10 C67 1.454(12) . ?
N10 C66 1.470(11) . ?
C1 C2 1.501(11) . ?
C2 C3 1.376(11) . ?
C2 C7 1.387(11) . ?
C3 C4 1.416(12) . ?
C4 C5 1.387(11) . ?
C5 C6 1.376(11) . ?
C6 C7 1.382(11) . ?
C8 C12 1.462(11) . ?
C9 C10 1.474(11) . ?
C10 C11 1.388(10) . ?
C10 C14 1.390(11) 2_655 ?
C11 C12 1.421(10) . ?
C11 C11 1.427(14) 2_655 ?
C12 C13 1.369(11) . ?
C13 C14 1.396(11) . ?
C15 C16 1.489(12) . ?
C16 C17 1.376(12) . ?
C16 C21 1.411(12) . ?
C17 C18 1.379(13) . ?
C18 C19 1.373(13) . ?
C19 C20 1.381(12) . ?
C20 C21 1.364(11) . ?
C22 C26 1.458(12) . ?
C23 C24 1.488(11) . ?
C24 C28 1.365(11) 2_747 ?
C24 C25 1.406(11) . ?
C25 C26 1.397(11) . ?
C25 C25 1.422(16) 2_747 ?
C26 C27 1.374(11) . ?
C27 C28 1.409(12) . ?
C29 C30 1.477(11) . ?
C30 C31 1.387(11) . ?
C30 C35 1.391(11) . ?
C31 C32 1.386(11) . ?
C32 C33 1.373(12) . ?
C33 C34 1.405(11) . ?
C34 C35 1.379(11) . ?
C36 C40 1.485(11) . ?
C37 C38 1.481(11) . ?
C38 C42 1.385(11) 2_756 ?
C38 C39 1.409(11) . ?
C39 C39 1.386(17) 2_756 ?
C39 C40 1.427(11) . ?
C40 C41 1.364(11) . ?
C41 C42 1.389(11) . ?

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
_geom_angle_publ_flag
O43 Lu1 O52 90.2(2) . . ?
O43 Lu1 O42 75.7(2) . . ?
O52 Lu1 O42 79.8(2) . . ?
O43 Lu1 O59 153.0(2) . . ?
O52 Lu1 O59 93.2(2) . . ?
O42 Lu1 O59 131.24(19) . . ?
O43 Lu1 O41 77.0(2) . . ?
O52 Lu1 O41 77.9(2) . . ?
O42 Lu1 O41 144.4(2) . . ?
O59 Lu1 O41 77.6(2) . . ?
O43 Lu1 O55 99.4(2) . . ?
O52 Lu1 O55 152.4(2) . . ?
O42 Lu1 O55 77.6(2) . . ?
O59 Lu1 O55 89.8(2) . . ?
O41 Lu1 O55 129.5(2) . . ?
O43 Lu1 O60 150.1(2) . . ?
O52 Lu1 O60 77.64(19) . . ?
O42 Lu1 O60 75.34(19) . . ?
O59 Lu1 O60 56.14(19) . . ?
O41 Lu1 O60 125.4(2) . . ?
O55 Lu1 O60 81.4(2) . . ?
O43 Lu1 O56 82.9(2) . . ?
O52 Lu1 O56 152.66(19) . . ?
O42 Lu1 O56 123.3(2) . . ?
O59 Lu1 O56 81.8(2) . . ?
O41 Lu1 O56 74.8(2) . . ?
O55 Lu1 O56 54.9(2) . . ?
O60 Lu1 O56 119.64(19) . . ?
O43 Lu1 C29 172.2(2) . . ?
O52 Lu1 C29 82.1(2) . . ?
O42 Lu1 C29 103.7(2) . . ?
O59 Lu1 C29 28.1(2) . . ?
O41 Lu1 C29 100.2(2) . . ?
O55 Lu1 C29 88.0(2) . . ?
O60 Lu1 C29 28.4(2) . . ?
O56 Lu1 C29 103.6(2) . . ?
O43 Lu1 C15 93.2(2) . . ?
O52 Lu1 C15 176.4(2) . . ?
O42 Lu1 C15 102.1(2) . . ?
O59 Lu1 C15 83.2(2) . . ?
O41 Lu1 C15 101.8(2) . . ?
O55 Lu1 C15 27.7(2) . . ?
O60 Lu1 C15 99.9(2) . . ?
O56 Lu1 C15 27.3(2) . . ?
C29 Lu1 C15 94.5(2) . . ?
O4 Si1 O2 109.8(3) . . ?
O4 Si1 O1 109.2(3) . . ?
O2 Si1 O1 109.1(3) . . ?
O4 Si1 O3 109.4(3) . . ?
O2 Si1 O3 109.5(3) . . ?
O1 Si1 O3 109.8(3) . . ?
O16 W1 O13 102.3(2) . . ?
O16 W1 O6 101.4(2) . . ?
O13 W1 O6 86.5(2) . . ?
O16 W1 O19 100.0(2) . . ?
O13 W1 O19 89.7(2) . . ?
O6 W1 O19 158.6(2) . . ?
O16 W1 O22 100.2(2) . . ?
O13 W1 O22 157.5(2) . . ?
O6 W1 O22 88.0(2) . . ?
O19 W1 O22 87.5(2) . . ?
O16 W1 O4 171.3(2) . . ?
O13 W1 O4 84.3(2) . . ?
O6 W1 O4 84.5(2) . . ?
O19 W1 O4 74.13(19) . . ?
O22 W1 O4 73.44(19) . . ?
O24 W2 O9 101.1(2) . . ?
O24 W2 O6 101.9(2) . . ?
O9 W2 O6 88.7(2) . . ?
O24 W2 O5 102.5(2) . . ?
O9 W2 O5 156.5(2) . . ?
O6 W2 O5 85.5(2) . . ?
O24 W2 O21 101.0(2) . . ?
O9 W2 O21 87.9(2) . . ?
O6 W2 O21 157.1(2) . . ?
O5 W2 O21 88.6(2) . . ?
O24 W2 O1 171.8(2) . . ?
O9 W2 O1 73.10(19) . . ?
O6 W2 O1 83.9(2) . . ?
O5 W2 O1 83.59(19) . . ?
O21 W2 O1 73.46(19) . . ?
O38 W3 O5 101.8(2) . . ?
O38 W3 O34 102.0(2) . . ?
O5 W3 O34 90.0(2) . . ?
O38 W3 O13 101.5(2) . . ?
O5 W3 O13 85.3(2) . . ?
O34 W3 O13 156.5(2) . . ?
O38 W3 O7 100.4(2) . . ?
O5 W3 O7 157.6(2) . . ?
O34 W3 O7 88.1(2) . . ?
O13 W3 O7 87.6(2) . . ?
O38 W3 O3 172.0(2) . . ?
O5 W3 O3 84.88(19) . . ?
O34 W3 O3 73.39(19) . . ?
O13 W3 O3 83.2(2) . . ?
O7 W3 O3 73.19(19) . . ?
O27 W4 O29 101.7(2) . . ?
O27 W4 O17 100.6(2) . . ?
O29 W4 O17 90.2(2) . . ?
O27 W4 O9 100.4(2) . . ?
O29 W4 O9 157.8(2) . . ?
O17 W4 O9 88.3(2) . . ?
O27 W4 O11 100.8(2) . . ?
O29 W4 O11 85.1(2) . . ?
O17 W4 O11 158.6(2) . . ?
O9 W4 O11 88.4(2) . . ?
O27 W4 O1 171.6(2) . . ?
O29 W4 O1 84.90(19) . . ?
O17 W4 O1 74.00(19) . . ?
O9 W4 O1 73.37(19) . . ?
O11 W4 O1 84.81(19) . . ?
O31 W5 O11 102.1(2) . . ?
O31 W5 O14 101.6(2) . . ?
O11 W5 O14 86.0(2) . . ?
O31 W5 O22 101.1(2) . . ?
O11 W5 O22 89.7(2) . . ?
O14 W5 O22 157.3(2) . . ?
O31 W5 O10 100.2(2) . . ?
O11 W5 O10 157.6(2) . . ?
O14 W5 O10 87.9(2) . . ?
O22 W5 O10 87.6(2) . . ?
O31 W5 O4 170.9(2) . . ?
O11 W5 O4 85.01(18) . . ?
O14 W5 O4 84.36(19) . . ?
O22 W5 O4 73.03(19) . . ?
O10 W5 O4 72.91(18) . . ?
O33 W6 O23 102.3(2) . . ?
O33 W6 O8 102.2(2) . . ?
O23 W6 O8 85.1(2) . . ?
O33 W6 O10 100.6(2) . . ?
O23 W6 O10 89.2(2) . . ?
O8 W6 O10 157.2(2) . . ?
O33 W6 O19 100.4(2) . . ?
O23 W6 O19 157.3(2) . . ?
O8 W6 O19 89.0(2) . . ?
O10 W6 O19 87.8(2) . . ?
O33 W6 O4 170.9(2) . . ?
O23 W6 O4 84.25(19) . . ?
O8 W6 O4 84.55(18) . . ?
O10 W6 O4 72.89(18) . . ?
O19 W6 O4 73.34(18) . . ?
O40 W7 O15 100.8(2) . . ?
O40 W7 O20 101.8(2) . . ?
O15 W7 O20 85.8(2) . . ?
O40 W7 O21 100.8(2) . . ?
O15 W7 O21 158.4(2) . . ?
O20 W7 O21 90.4(2) . . ?
O40 W7 O17 99.1(2) . . ?
O15 W7 O17 88.0(2) . . ?
O20 W7 O17 158.9(2) . . ?
O21 W7 O17 88.0(2) . . ?
O40 W7 O1 171.6(2) . . ?
O15 W7 O1 84.1(2) . . ?
O20 W7 O1 85.28(19) . . ?
O21 W7 O1 74.33(19) . . ?
O17 W7 O1 74.06(18) . . ?
O25 W8 O30 101.1(2) . . ?
O25 W8 O23 100.5(2) . . ?
O30 W8 O23 85.8(2) . . ?
O25 W8 O39 101.2(2) . . ?
O30 W8 O39 90.0(2) . . ?
O23 W8 O39 158.3(2) . . ?
O25 W8 O28 100.0(2) . . ?
O30 W8 O28 158.8(2) . . ?
O23 W8 O28 88.5(2) . . ?
O39 W8 O28 87.8(2) . . ?
O25 W8 O2 172.0(2) . . ?
O30 W8 O2 85.32(19) . . ?
O23 W8 O2 84.62(19) . . ?
O39 W8 O2 73.8(2) . . ?
O28 W8 O2 73.80(19) . . ?
O35 W9 O28 100.9(2) . . ?
O35 W9 O14 102.2(2) . . ?
O28 W9 O14 89.8(2) . . ?
O35 W9 O37 100.3(2) . . ?
O28 W9 O37 88.5(2) . . ?
O14 W9 O37 157.4(2) . . ?
O35 W9 O29 102.0(2) . . ?
O28 W9 O29 157.0(2) . . ?
O14 W9 O29 84.7(2) . . ?
O37 W9 O29 88.1(2) . . ?
O35 W9 O2 171.7(2) . . ?
O28 W9 O2 73.61(19) . . ?
O14 W9 O2 84.35(19) . . ?
O37 W9 O2 73.54(19) . . ?
O29 W9 O2 83.67(19) . . ?
O36 W10 O7 100.9(2) . . ?
O36 W10 O8 101.1(2) . . ?
O7 W10 O8 90.7(2) . . ?
O36 W10 O30 101.6(2) . . ?
O7 W10 O30 157.5(2) . . ?
O8 W10 O30 84.9(2) . . ?
O36 W10 O32 100.5(2) . . ?
O7 W10 O32 88.2(2) . . ?
O8 W10 O32 158.2(2) . . ?
O30 W10 O32 87.8(2) . . ?
O36 W10 O3 171.9(2) . . ?
O7 W10 O3 73.82(19) . . ?
O8 W10 O3 85.28(19) . . ?
O30 W10 O3 83.77(19) . . ?
O32 W10 O3 73.54(19) . . ?
O26 W11 O15 102.1(2) . . ?
O26 W11 O37 100.5(2) . . ?
O15 W11 O37 89.7(2) . . ?
O26 W11 O39 100.5(2) . . ?
O15 W11 O39 157.2(2) . . ?
O37 W11 O39 88.8(2) . . ?
O26 W11 O12 101.8(2) . . ?
O15 W11 O12 85.2(2) . . ?
O37 W11 O12 157.7(2) . . ?
O39 W11 O12 87.7(2) . . ?
O26 W11 O2 171.9(2) . . ?
O15 W11 O2 84.1(2) . . ?
O37 W11 O2 74.03(19) . . ?
O39 W11 O2 73.7(2) . . ?
O12 W11 O2 83.8(2) . . ?
O18 W12 O12 101.2(2) . . ?
O18 W12 O32 100.1(2) . . ?
O12 W12 O32 90.7(2) . . ?
O18 W12 O20 101.3(2) . . ?
O12 W12 O20 85.3(2) . . ?
O32 W12 O20 158.6(2) . . ?
O18 W12 O34 100.7(2) . . ?
O12 W12 O34 157.9(2) . . ?
O32 W12 O34 88.5(2) . . ?
O20 W12 O34 87.4(2) . . ?
O18 W12 O3 171.8(2) . . ?
O12 W12 O3 85.0(2) . . ?
O32 W12 O3 74.28(19) . . ?
O20 W12 O3 84.40(19) . . ?
O34 W12 O3 73.50(19) . . ?
Si1 O1 W7 124.3(3) . . ?
Si1 O1 W4 124.7(3) . . ?
W7 O1 W4 91.41(17) . . ?
Si1 O1 W2 124.4(3) . . ?
W7 O1 W2 90.90(16) . . ?
W4 O1 W2 91.10(17) . . ?
Si1 O2 W8 123.8(3) . . ?
Si1 O2 W11 124.7(2) . . ?
W8 O2 W11 91.39(18) . . ?
Si1 O2 W9 124.8(3) . . ?
W8 O2 W9 91.19(17) . . ?
W11 O2 W9 90.91(18) . . ?
Si1 O3 W12 124.2(3) . . ?
Si1 O3 W10 124.7(3) . . ?
W12 O3 W10 91.35(17) . . ?
Si1 O3 W3 124.0(3) . . ?
W12 O3 W3 91.36(16) . . ?
W10 O3 W3 91.37(17) . . ?
Si1 O4 W1 124.5(3) . . ?
Si1 O4 W5 124.3(3) . . ?
W1 O4 W5 91.45(17) . . ?
Si1 O4 W6 124.3(3) . . ?
W1 O4 W6 91.30(17) . . ?
W5 O4 W6 91.17(16) . . ?
W3 O5 W2 153.0(3) . . ?
W2 O6 W1 151.3(3) . . ?
W10 O7 W3 121.6(3) . . ?
W10 O8 W6 152.5(3) . . ?
W2 O9 W4 122.4(3) . . ?
W6 O10 W5 123.0(2) . . ?
W5 O11 W4 151.3(3) . . ?
W12 O12 W11 152.3(3) . . ?
W1 O13 W3 152.1(3) . . ?
W5 O14 W9 152.0(3) . . ?
W7 O15 W11 152.3(3) . . ?
W4 O17 W7 120.5(3) . . ?
W1 O19 W6 121.2(3) . . ?
W7 O20 W12 151.4(3) . . ?
W7 O21 W2 121.3(2) . . ?
W5 O22 W1 122.1(3) . . ?
W6 O23 W8 151.8(3) . . ?
W9 O28 W8 121.4(3) . . ?
W4 O29 W9 152.7(3) . . ?
W8 O30 W10 151.6(3) . . ?
W12 O32 W10 120.8(3) . . ?
W3 O34 W12 121.7(2) . . ?
W11 O37 W9 121.5(3) . . ?
W11 O39 W8 121.0(3) . . ?
C1 O52 Lu1 132.0(5) . . ?
C15 O55 Lu1 93.5(5) . . ?
C15 O56 Lu1 91.2(5) . . ?
C29 O59 Lu1 92.5(5) . . ?
C29 O60 Lu1 89.3(4) . . ?
C9 N1 C8 124.8(6) . . ?
C9 N1 C6 115.8(6) . . ?
C8 N1 C6 119.4(6) . . ?
C23 N2 C22 124.3(7) . . ?
C23 N2 C20 117.2(6) . . ?
C22 N2 C20 118.0(7) . . ?
C37 N3 C36 126.5(7) . . ?
C37 N3 C34 116.0(6) . . ?
C36 N3 C34 116.7(6) . . ?
C44 N4 C45 109.4(6) . . ?
C44 N4 C43 109.4(6) . . ?
C45 N4 C43 109.6(6) . . ?
C44 N4 C46 109.9(6) . . ?
C45 N4 C46 108.1(6) . . ?
C43 N4 C46 110.4(6) . . ?
C50 N5 C48 110.0(7) . . ?
C50 N5 C47 109.3(7) . . ?
C48 N5 C47 110.6(7) . . ?
C50 N5 C49 109.0(6) . . ?
C48 N5 C49 109.3(6) . . ?
C47 N5 C49 108.6(7) . . ?
C51 N6 C54 107.6(7) . . ?
C51 N6 C53 109.6(8) . . ?
C54 N6 C53 110.5(7) . . ?
C51 N6 C52 111.4(8) . . ?
C54 N6 C52 108.9(8) . . ?
C53 N6 C52 108.9(7) . . ?
C56 N7 C57 114.2(11) . . ?
C56 N7 C58 107.2(9) . . ?
C57 N7 C58 109.5(10) . . ?
C56 N7 C55 111.3(11) . . ?
C57 N7 C55 110.2(10) . . ?
C58 N7 C55 104.0(11) . . ?
C59 N8 C60 122.8(9) . . ?
C59 N8 C61 119.1(9) . . ?
C60 N8 C61 118.0(10) . . ?
C62 N9 C64 121.1(9) . . ?
C62 N9 C63 121.6(9) . . ?
C64 N9 C63 117.3(8) . . ?
C65 N10 C67 121.0(8) . . ?
C65 N10 C66 121.9(8) . . ?
C67 N10 C66 117.0(7) . . ?
O51 C1 O52 124.3(8) . . ?
O51 C1 C2 118.5(7) . . ?
O52 C1 C2 117.1(7) . . ?
C3 C2 C7 120.1(7) . . ?
C3 C2 C1 120.3(7) . . ?
C7 C2 C1 119.6(7) . . ?
C2 C3 C4 120.0(7) . . ?
C5 C4 C3 119.5(8) . . ?
C6 C5 C4 119.2(8) . . ?
C5 C6 C7 121.7(7) . . ?
C5 C6 N1 119.1(7) . . ?
C7 C6 N1 119.1(7) . . ?
C6 C7 C2 119.4(8) . . ?
O53 C8 N1 119.9(7) . . ?
O53 C8 C12 123.3(7) . . ?
N1 C8 C12 116.8(7) . . ?
O54 C9 N1 120.8(7) . . ?
O54 C9 C10 122.5(7) . . ?
N1 C9 C10 116.8(7) . . ?
C11 C10 C14 120.8(7) . 2_655 ?
C11 C10 C9 119.8(7) . . ?
C14 C10 C9 119.4(7) 2_655 . ?
C10 C11 C12 121.9(7) . . ?
C10 C11 C11 119.7(8) . 2_655 ?
C12 C11 C11 118.4(8) . 2_655 ?
C13 C12 C11 120.4(7) . . ?
C13 C12 C8 120.2(7) . . ?
C11 C12 C8 119.4(7) . . ?
C12 C13 C14 120.9(7) . . ?
C10 C14 C13 119.9(7) 2_655 . ?
O56 C15 O55 119.8(8) . . ?
O56 C15 C16 121.2(8) . . ?
O55 C15 C16 119.0(8) . . ?
O56 C15 Lu1 61.5(4) . . ?
O55 C15 Lu1 58.8(4) . . ?
C16 C15 Lu1 171.8(6) . . ?
C17 C16 C21 119.7(8) . . ?
C17 C16 C15 120.8(8) . . ?
C21 C16 C15 119.5(7) . . ?
C16 C17 C18 120.0(9) . . ?
C19 C18 C17 120.1(8) . . ?
C18 C19 C20 120.4(8) . . ?
C21 C20 C19 120.3(8) . . ?
C21 C20 N2 119.9(7) . . ?
C19 C20 N2 119.7(7) . . ?
C20 C21 C16 119.5(8) . . ?
O57 C22 N2 119.5(8) . . ?
O57 C22 C26 123.3(7) . . ?
N2 C22 C26 117.2(7) . . ?
O58 C23 N2 120.5(8) . . ?
O58 C23 C24 122.1(8) . . ?
N2 C23 C24 117.3(7) . . ?
C28 C24 C25 121.8(8) 2_747 . ?
C28 C24 C23 119.6(7) 2_747 . ?
C25 C24 C23 118.5(7) . . ?
C26 C25 C24 122.1(8) . . ?
C26 C25 C25 120.2(9) . 2_747 ?
C24 C25 C25 117.6(9) . 2_747 ?
C27 C26 C25 120.4(8) . . ?
C27 C26 C22 119.3(8) . . ?
C25 C26 C22 120.3(7) . . ?
C26 C27 C28 120.1(8) . . ?
C24 C28 C27 119.9(7) 2_747 . ?
O59 C29 O60 120.8(7) . . ?
O59 C29 C30 119.5(7) . . ?
O60 C29 C30 119.7(7) . . ?
O59 C29 Lu1 59.4(4) . . ?
O60 C29 Lu1 62.3(4) . . ?
C30 C29 Lu1 168.0(5) . . ?
C31 C30 C35 119.5(7) . . ?
C31 C30 C29 121.3(8) . . ?
C35 C30 C29 119.0(8) . . ?
C32 C31 C30 120.6(8) . . ?
C33 C32 C31 120.4(8) . . ?
C32 C33 C34 119.0(7) . . ?
C35 C34 C33 120.9(8) . . ?
C35 C34 N3 119.6(7) . . ?
C33 C34 N3 119.3(7) . . ?
C34 C35 C30 119.6(7) . . ?
O61 C36 N3 121.4(8) . . ?
O61 C36 C40 123.3(7) . . ?
N3 C36 C40 115.3(7) . . ?
O62 C37 N3 120.4(7) . . ?
O62 C37 C38 123.4(7) . . ?
N3 C37 C38 116.2(7) . . ?
C42 C38 C39 120.4(8) 2_756 . ?
C42 C38 C37 119.3(7) 2_756 . ?
C39 C38 C37 120.3(7) . . ?
C39 C39 C38 120.0(9) 2_756 . ?
C39 C39 C40 119.0(9) 2_756 . ?
C38 C39 C40 121.0(8) . . ?
C41 C40 C39 119.8(8) . . ?
C41 C40 C36 119.9(7) . . ?
C39 C40 C36 120.3(7) . . ?
C40 C41 C42 121.6(7) . . ?
C38 C42 C41 119.2(7) 2_756 . ?
O63 C59 N8 125.1(10) . . ?
O64 C62 N9 125.9(10) . . ?
O65 C65 N10 126.1(10) . . ?

_refine_diff_density_max         2.314
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.250

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ho
_database_code_depnum_ccdc_archive 'CCDC 1976085'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yuan Wu'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H101 Ho N10 O62 Si W12'
_chemical_formula_sum            'C67 H101 Ho N10 O62 Si W12'
_chemical_formula_weight         4437.79

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4403(3)
_cell_length_b                   20.3830(6)
_cell_length_c                   20.9638(7)
_cell_angle_alpha                62.559(3)
_cell_angle_beta                 88.382(2)
_cell_angle_gamma                88.220(2)
_cell_volume                     5093.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.99(16)
_cell_measurement_reflns_used    19635
_cell_measurement_theta_min      4.1230
_cell_measurement_theta_max      30.1410

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.893
_exptl_crystal_F_000             4076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    14.372
_shelx_estimated_absorpt_T_min   0.277
_shelx_estimated_absorpt_T_max   0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(16)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_source                  'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            45522
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21099
_reflns_number_gt                18135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21099
_refine_ls_number_parameters     1368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.70510(11) 0.81450(9) 0.30758(9) 0.0052(3) Uani 1 1 d . . . . .
W1 W 0.60376(2) 0.71524(2) 0.22654(2) 0.00958(6) Uani 1 1 d . . . . .
W2 W 0.83029(2) 0.82521(2) 0.15198(2) 0.01002(6) Uani 1 1 d . . . . .
W3 W 0.83902(2) 0.65514(2) 0.32620(2) 0.01036(6) Uani 1 1 d . . . . .
W4 W 0.48010(2) 0.86673(2) 0.21179(2) 0.01033(6) Uani 1 1 d . . . . .
W5 W 0.70827(2) 0.97583(2) 0.14102(2) 0.01125(6) Uani 1 1 d . . . . .
W6 W 0.91943(2) 0.91873(2) 0.23251(2) 0.01095(6) Uani 1 1 d . . . . .
W7 W 0.48460(2) 0.71207(2) 0.37035(2) 0.01035(6) Uani 1 1 d . . . . .
W8 W 0.58606(2) 0.81664(2) 0.45770(2) 0.01110(6) Uani 1 1 d . . . . .
W9 W 0.57632(2) 0.97164(2) 0.30083(2) 0.01114(6) Uani 1 1 d . . . . .
W10 W 0.71981(2) 0.64928(2) 0.47112(2) 0.01134(6) Uani 1 1 d . . . . .
W11 W 0.79014(2) 0.91786(2) 0.39069(2) 0.01172(6) Uani 1 1 d . . . . .
W12 W 0.92469(2) 0.74937(2) 0.40735(2) 0.01146(6) Uani 1 1 d . . . . .
O1 O 0.6047(3) 0.7867(2) 0.2864(2) 0.0097(9) Uani 1 1 d . . . . .
O2 O 0.7724(3) 0.7431(2) 0.3592(2) 0.0089(9) Uiso 1 1 d . . . . .
O3 O 0.6752(3) 0.8627(2) 0.3490(2) 0.0103(9) Uani 1 1 d . . . . .
O4 O 0.7676(3) 0.8653(2) 0.2349(2) 0.0089(9) Uani 1 1 d . . . . .
O5 O 0.8919(3) 0.5846(2) 0.3138(2) 0.0169(10) Uani 1 1 d . . . . .
O6 O 0.9367(3) 0.8748(2) 0.1697(2) 0.0128(10) Uani 1 1 d . . . . .
O7 O 0.3877(3) 0.6592(2) 0.4194(2) 0.0163(10) Uani 1 1 d . . . . .
O8 O 0.6946(3) 0.8684(2) 0.4682(2) 0.0160(10) Uani 1 1 d . . . . .
O9 O 1.0288(3) 0.9645(2) 0.2176(2) 0.0159(10) Uani 1 1 d . . . . .
O10 O 0.3794(3) 0.9119(3) 0.1610(2) 0.0170(11) Uani 1 1 d . . . . .
O11 O 0.8511(3) 0.6756(2) 0.4855(2) 0.0129(10) Uani 1 1 d . . . . .
O12 O 0.6810(3) 1.0568(2) 0.0663(3) 0.0182(11) Uani 1 1 d . . . . .
O13 O 0.5078(3) 1.0512(2) 0.2775(2) 0.0169(10) Uani 1 1 d . . . . .
O14 O 0.5104(3) 0.6712(2) 0.3052(2) 0.0125(10) Uani 1 1 d . . . . .
O15 O 0.6975(3) 0.5762(2) 0.5535(3) 0.0178(11) Uani 1 1 d . . . . .
O16 O 0.9446(3) 0.6802(2) 0.3693(2) 0.0136(10) Uani 1 1 d . . . . .
O17 O 0.6677(3) 0.7310(2) 0.4846(2) 0.0115(9) Uani 1 1 d . . . . .
O18 O 0.4146(3) 0.7913(2) 0.2949(2) 0.0131(10) Uani 1 1 d . . . . .
O19 O 0.6901(3) 0.9916(2) 0.3426(2) 0.0130(10) Uani 1 1 d . . . . .
O20 O 0.7078(3) 0.6613(2) 0.2886(2) 0.0122(10) Uani 1 1 d . . . . .
O21 O 0.8609(3) 0.8253(2) 0.4223(2) 0.0141(10) Uani 1 1 d . . . . .
O22 O 0.5068(3) 0.7936(2) 0.1801(2) 0.0118(10) Uani 1 1 d . . . . .
O23 O 0.7673(3) 0.9194(2) 0.0966(2) 0.0127(10) Uani 1 1 d . . . . .
O24 O 0.5879(3) 0.9225(2) 0.1541(2) 0.0109(9) Uani 1 1 d . . . . .
O25 O 0.8815(3) 0.8087(2) 0.0852(2) 0.0162(10) Uani 1 1 d . . . . .
O26 O 0.9515(3) 0.8267(2) 0.3118(2) 0.0115(10) Uani 1 1 d . . . . .
O27 O 0.8389(3) 0.9953(2) 0.1596(2) 0.0116(10) Uani 1 1 d . . . . .
O28 O 0.5210(3) 0.7957(3) 0.5357(2) 0.0174(10) Uani 1 1 d . . . . .
O29 O 0.5266(3) 0.9116(2) 0.3957(2) 0.0119(10) Uani 1 1 d . . . . .
O30 O 0.5833(3) 0.6632(2) 0.1834(2) 0.0134(10) Uani 1 1 d . . . . .
O31 O 0.5042(3) 0.7741(2) 0.4135(2) 0.0111(9) Uani 1 1 d . . . . .
O32 O 1.0363(3) 0.7409(2) 0.4477(2) 0.0169(11) Uani 1 1 d . . . . .
O33 O 0.5966(3) 0.6567(2) 0.4246(2) 0.0124(10) Uani 1 1 d . . . . .
O34 O 0.6551(3) 0.9960(2) 0.2152(2) 0.0098(9) Uani 1 1 d . . . . .
O35 O 0.4969(3) 0.9197(2) 0.2657(2) 0.0099(9) Uani 1 1 d . . . . .
O36 O 0.8594(3) 0.9620(2) 0.4255(2) 0.0155(10) Uani 1 1 d . . . . .
O37 O 0.7035(3) 0.7806(2) 0.1664(2) 0.0109(9) Uani 1 1 d . . . . .
O38 O 0.8559(3) 0.9441(2) 0.3011(2) 0.0101(9) Uani 1 1 d . . . . .
O39 O 0.8674(3) 0.7375(2) 0.2368(2) 0.0096(9) Uani 1 1 d . . . . .
O40 O 0.7807(3) 0.6006(2) 0.4211(2) 0.0119(10) Uani 1 1 d . . . . .
O44 O 1.4074(3) 0.6425(3) 0.7527(3) 0.0276(13) Uani 1 1 d . . . . .
H44A H 1.354422 0.641441 0.732032 0.033 Uiso 1 1 d R U . . .
H44B H 1.424422 0.687311 0.735522 0.033 Uiso 1 1 d R U . . .
O45 O 1.2444(4) 0.6829(3) 0.6653(3) 0.0400(16) Uani 1 1 d . . . . .
H45A H 1.218010 0.657650 0.647658 0.048 Uiso 1 1 d R U . . .
H45B H 1.223410 0.727390 0.642088 0.048 Uiso 1 1 d R U . . .
O46 O 1.6061(5) 0.4402(4) 0.8355(4) 0.068(2) Uani 1 1 d . . . . .
H46A H 1.655443 0.462432 0.840455 0.081 Uiso 1 1 d R U . . .
H46B H 1.621273 0.394392 0.853745 0.081 Uiso 1 1 d R U . . .
O47 O 1.3491(5) 0.6775(4) 0.9814(4) 0.030(2) Uiso 0.730(11) 1 d . . P . .
O48 O 1.4105(11) 0.6297(8) 1.0428(9) 0.012(5) Uiso 0.270(11) 1 d . . P . .
Ho1 Ho 1.31142(2) 0.46744(2) 0.95239(2) 0.01495(7) Uani 1 1 d . . . . .
O41 O 1.3054(3) 0.5371(3) 1.0138(3) 0.0228(11) Uani 1 1 d . . . . .
H41B H 1.272068 0.525576 1.052444 0.027 Uiso 1 1 d R U . . .
H41C H 1.323778 0.581486 0.997885 0.027 Uiso 1 1 d R U . . .
O42 O 1.4254(4) 0.5589(3) 0.8932(3) 0.0334(14) Uani 1 1 d . . . . .
H42B H 1.422715 0.587343 0.848260 0.040 Uiso 1 1 d R U . . .
H42C H 1.471915 0.573023 0.910350 0.040 Uiso 1 1 d R U . . .
O43 O 1.4185(3) 0.4163(3) 0.8958(3) 0.0311(13) Uani 1 1 d . . . . .
H43A H 1.473610 0.403151 0.917577 0.037 Uiso 1 1 d R U . . .
H43B H 1.413370 0.393971 0.870317 0.037 Uiso 1 1 d R U . . .
O51 O 1.1639(4) 0.5408(3) 0.9074(3) 0.0267(12) Uani 1 1 d . . . . .
O52 O 1.2465(3) 0.5086(3) 0.8337(3) 0.0218(11) Uani 1 1 d . . . . .
O53 O 1.1380(3) 0.6199(2) 0.5887(3) 0.0175(11) Uani 1 1 d . . . . .
O54 O 0.8618(3) 0.4840(3) 0.6878(3) 0.0237(12) Uani 1 1 d . . . . .
O55 O 1.2038(3) 0.3993(3) 1.0549(3) 0.0215(11) Uani 1 1 d . . . . .
O56 O 1.2277(3) 0.3596(3) 0.9740(3) 0.0218(11) Uani 1 1 d . . . . .
O57 O 0.9220(3) 0.1847(3) 1.0302(3) 0.0199(11) Uani 1 1 d . . . . .
O58 O 1.2056(3) 0.0493(2) 1.1176(2) 0.0152(10) Uani 1 1 d . . . . .
O59 O 1.4239(3) 0.4019(2) 1.0418(2) 0.0172(11) Uani 1 1 d . . . . .
O60 O 1.4641(4) 0.2840(3) 1.0777(3) 0.0248(12) Uani 1 1 d . . . . .
O61 O 1.2697(3) 0.1174(3) 1.3592(3) 0.0216(11) Uani 1 1 d . . . . .
O62 O 1.5853(3) 0.2011(2) 1.3291(3) 0.0194(11) Uani 1 1 d . . . . .
N1 N 0.9973(4) 0.5555(3) 0.6362(3) 0.0143(12) Uani 1 1 d . . . . .
N3 N 1.4255(4) 0.1621(3) 1.3483(3) 0.0144(12) Uani 1 1 d . . . . .
C1 C 1.1697(5) 0.5364(4) 0.8491(4) 0.0187(16) Uani 1 1 d . . . . .
C2 C 1.0836(5) 0.5638(4) 0.7990(4) 0.0193(16) Uani 1 1 d . . . . .
C3 C 1.0056(6) 0.6022(5) 0.8108(4) 0.032(2) Uani 1 1 d . . . . .
H3A H 1.006936 0.612546 0.849559 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9252(6) 0.6256(5) 0.7656(5) 0.034(2) Uani 1 1 d . . . . .
H4A H 0.872359 0.650901 0.774488 0.041 Uiso 1 1 calc R U . . .
C5 C 0.9225(5) 0.6117(4) 0.7075(4) 0.0254(18) Uani 1 1 d . . . . .
H5A H 0.868873 0.628237 0.676541 0.031 Uiso 1 1 calc R U . . .
C6 C 1.0014(5) 0.5725(4) 0.6957(4) 0.0180(16) Uani 1 1 d . . . . .
C7 C 1.0810(5) 0.5478(4) 0.7412(4) 0.0152(15) Uani 1 1 d . . . . .
H7A H 1.132618 0.520763 0.733414 0.018 Uiso 1 1 calc R U . . .
C8 C 1.0742(5) 0.5811(4) 0.5847(4) 0.0186(16) Uani 1 1 d . . . . .
C9 C 0.9225(5) 0.5073(4) 0.6383(4) 0.0171(15) Uani 1 1 d . . . . .
C10 C 0.9221(5) 0.4866(4) 0.5797(4) 0.0145(15) Uani 1 1 d . . . . .
C11 C 0.9992(5) 0.5113(4) 0.5270(4) 0.0141(14) Uani 1 1 d . . . . .
C12 C 1.0739(5) 0.5576(3) 0.5274(4) 0.0133(14) Uani 1 1 d . . . . .
C13 C 1.1491(4) 0.5807(4) 0.4760(4) 0.0144(15) Uani 1 1 d . . . . .
H13A H 1.198549 0.611172 0.476886 0.017 Uiso 1 1 calc R U . . .
C14 C 1.1499(5) 0.5577(4) 0.4226(4) 0.0160(15) Uani 1 1 d . . . . .
H14A H 1.200629 0.573057 0.387989 0.019 Uiso 1 1 calc R U . . .
C15 C 1.1970(5) 0.3492(4) 1.0354(4) 0.0149(15) Uani 1 1 d . . . . .
C16 C 1.1561(4) 0.2759(4) 1.0865(4) 0.0149(15) Uani 1 1 d . . . . .
C17 C 1.1585(5) 0.2524(4) 1.1601(4) 0.0168(15) Uani 1 1 d . . . . .
H17A H 1.181266 0.283419 1.177784 0.020 Uiso 1 1 calc R U . . .
C18 C 1.1262(5) 0.1817(4) 1.2070(4) 0.0204(16) Uani 1 1 d . . . . .
H18A H 1.129497 0.164936 1.256340 0.024 Uiso 1 1 calc R U . . .
C19 C 1.0892(5) 0.1361(4) 1.1809(4) 0.0165(15) Uani 1 1 d . . . . .
H19A H 1.065127 0.089702 1.212214 0.020 Uiso 1 1 calc R U . . .
C20 C 1.0889(4) 0.1613(4) 1.1068(4) 0.0139(14) Uani 1 1 d . . . . .
C21 C 1.1216(4) 0.2306(4) 1.0595(4) 0.0154(15) Uani 1 1 d . . . . .
H21A H 1.120484 0.246704 1.010181 0.018 Uiso 1 1 calc R U . . .
C22 C 0.9714(5) 0.1317(4) 1.0380(3) 0.0122(14) Uani 1 1 d . . . . .
N2 N 1.0586(4) 0.1124(3) 1.0793(3) 0.0127(12) Uani 1 1 d . . . . .
C23 C 1.1275(4) 0.0561(3) 1.0873(3) 0.0110(13) Uiso 1 1 d . . . . .
C24 C 1.1009(4) 0.0079(4) 1.0555(3) 0.0126(14) Uani 1 1 d . . . . .
C25 C 1.0126(4) 0.0221(3) 1.0155(4) 0.0118(14) Uani 1 1 d . . . . .
C26 C 0.9479(5) 0.0819(4) 1.0060(4) 0.0134(14) Uani 1 1 d . . . . .
C27 C 0.8617(5) 0.0956(4) 0.9678(4) 0.0147(15) Uani 1 1 d . . . . .
H27A H 0.819221 0.134490 0.962944 0.018 Uiso 1 1 calc R U . . .
C28 C 0.8382(5) 0.0511(4) 0.9363(4) 0.0141(14) Uani 1 1 d . . . . .
H28A H 0.780769 0.061302 0.909333 0.017 Uiso 1 1 calc R U . . .
C29 C 1.4293(5) 0.3338(4) 1.0893(4) 0.0155(15) Uani 1 1 d . . . . .
C30 C 1.3976(5) 0.3161(4) 1.1650(4) 0.0149(15) Uani 1 1 d . . . . .
C31 C 1.3559(5) 0.3706(4) 1.1798(4) 0.0176(15) Uani 1 1 d . . . . .
H31A H 1.343462 0.417598 1.142431 0.021 Uiso 1 1 calc R U . . .
C32 C 1.3320(5) 0.3554(4) 1.2516(4) 0.0194(16) Uani 1 1 d . . . . .
H32A H 1.302386 0.391639 1.261548 0.023 Uiso 1 1 calc R U . . .
C33 C 1.3536(5) 0.2853(4) 1.3068(4) 0.0165(15) Uani 1 1 d . . . . .
H33A H 1.339703 0.274528 1.354301 0.020 Uiso 1 1 calc R U . . .
C34 C 1.3955(5) 0.2320(4) 1.2911(4) 0.0149(15) Uani 1 1 d . . . . .
C35 C 1.4172(5) 0.2463(4) 1.2206(4) 0.0160(15) Uani 1 1 d . . . . .
H35A H 1.444512 0.209251 1.210978 0.019 Uiso 1 1 calc R U . . .
C36 C 1.3529(5) 0.1084(4) 1.3827(4) 0.0154(15) Uani 1 1 d . . . . .
C37 C 1.5270(5) 0.1531(4) 1.3654(4) 0.0154(15) Uani 1 1 d . . . . .
C38 C 1.5570(5) 0.0840(3) 1.4281(4) 0.0131(14) Uani 1 1 d . . . . .
C39 C 1.4855(4) 0.0320(3) 1.4691(3) 0.0119(14) Uani 1 1 d . . . . .
C40 C 1.3841(5) 0.0423(3) 1.4481(4) 0.0136(14) Uani 1 1 d . . . . .
C41 C 1.3157(5) -0.0094(4) 1.4900(4) 0.0164(15) Uani 1 1 d . . . . .
H41A H 1.249157 -0.001939 1.476902 0.020 Uiso 1 1 calc R U . . .
C42 C 1.3441(5) -0.0733(4) 1.5519(4) 0.0150(15) Uani 1 1 d . . . . .
H42A H 1.297045 -0.108092 1.579248 0.018 Uiso 1 1 calc R U . . .
N4 N 0.4343(4) 1.1439(3) 0.0258(3) 0.0128(12) Uani 1 1 d . . . . .
C51 C 0.5223(4) 1.1900(4) -0.0142(4) 0.0165(15) Uani 1 1 d . . . . .
H51A H 0.513173 1.209259 -0.064940 0.025 Uiso 1 1 calc R U . . .
H51B H 0.527860 1.230137 -0.002644 0.025 Uiso 1 1 calc R U . . .
H51C H 0.581850 1.159796 -0.000321 0.025 Uiso 1 1 calc R U . . .
C52 C 0.4463(5) 1.1133(4) 0.1047(4) 0.0191(16) Uani 1 1 d . . . . .
H52A H 0.452179 1.153108 0.116693 0.029 Uiso 1 1 calc R U . . .
H52B H 0.389369 1.084548 0.129188 0.029 Uiso 1 1 calc R U . . .
H52C H 0.505247 1.082421 0.119133 0.029 Uiso 1 1 calc R U . . .
C53 C 0.3431(4) 1.1923(4) 0.0031(4) 0.0180(16) Uani 1 1 d . . . . .
H53A H 0.335446 1.212070 -0.047849 0.027 Uiso 1 1 calc R U . . .
H53B H 0.285936 1.163859 0.027573 0.027 Uiso 1 1 calc R U . . .
H53C H 0.349352 1.232157 0.015051 0.027 Uiso 1 1 calc R U . . .
C54 C 0.4252(5) 1.0825(4) 0.0068(4) 0.0230(17) Uani 1 1 d . . . . .
H54A H 0.417379 1.102477 -0.044178 0.034 Uiso 1 1 calc R U . . .
H54B H 0.484050 1.051556 0.021159 0.034 Uiso 1 1 calc R U . . .
H54C H 0.368172 1.053682 0.031214 0.034 Uiso 1 1 calc R U . . .
N5 N 0.4421(4) 0.5414(3) 0.6329(3) 0.0184(13) Uani 1 1 d . . . . .
C55 C 0.5218(5) 0.5073(4) 0.6866(4) 0.0246(17) Uani 1 1 d . . . . .
H55A H 0.514937 0.454588 0.710564 0.037 Uiso 1 1 calc R U . . .
H55B H 0.585633 0.519417 0.662720 0.037 Uiso 1 1 calc R U . . .
H55C H 0.516507 0.525813 0.721181 0.037 Uiso 1 1 calc R U . . .
C56 C 0.4519(6) 0.6236(4) 0.5950(4) 0.0269(18) Uani 1 1 d . . . . .
H56A H 0.399980 0.645155 0.560430 0.040 Uiso 1 1 calc R U . . .
H56B H 0.446371 0.642372 0.629432 0.040 Uiso 1 1 calc R U . . .
H56C H 0.515497 0.635976 0.570971 0.040 Uiso 1 1 calc R U . . .
C57 C 0.4513(6) 0.5131(4) 0.5785(4) 0.0268(18) Uani 1 1 d . . . . .
H57A H 0.399757 0.535164 0.543697 0.040 Uiso 1 1 calc R U . . .
H57B H 0.515162 0.525695 0.554793 0.040 Uiso 1 1 calc R U . . .
H57C H 0.444906 0.460370 0.602189 0.040 Uiso 1 1 calc R U . . .
C58 C 0.3418(5) 0.5216(4) 0.6698(4) 0.0285(19) Uani 1 1 d . . . . .
H58A H 0.290399 0.543813 0.634909 0.043 Uiso 1 1 calc R U . . .
H58B H 0.335366 0.468870 0.693277 0.043 Uiso 1 1 calc R U . . .
H58C H 0.335678 0.539561 0.704848 0.043 Uiso 1 1 calc R U . . .
N6 N 1.2165(4) 0.8982(3) 0.3549(3) 0.0243(15) Uani 1 1 d . . . . .
C59 C 1.1207(5) 0.9180(4) 0.3815(4) 0.0257(18) Uani 1 1 d . . . . .
H59A H 1.134562 0.948489 0.403825 0.038 Uiso 1 1 calc R U . . .
H59B H 1.077255 0.944482 0.341649 0.038 Uiso 1 1 calc R U . . .
H59C H 1.089182 0.873660 0.415804 0.038 Uiso 1 1 calc R U . . .
C60 C 1.1963(5) 0.8508(4) 0.3200(4) 0.0293(19) Uani 1 1 d . . . . .
H60A H 1.165326 0.806142 0.354286 0.044 Uiso 1 1 calc R U . . .
H60B H 1.152707 0.876985 0.280230 0.044 Uiso 1 1 calc R U . . .
H60C H 1.257793 0.838733 0.303056 0.044 Uiso 1 1 calc R U . . .
C61 C 1.2646(6) 0.9672(5) 0.3009(5) 0.046(3) Uani 1 1 d . . . . .
H61A H 1.278015 0.998250 0.322756 0.068 Uiso 1 1 calc R U . . .
H61B H 1.325866 0.954778 0.283998 0.068 Uiso 1 1 calc R U . . .
H61C H 1.220780 0.993030 0.261172 0.068 Uiso 1 1 calc R U . . .
C62 C 1.2829(7) 0.8554(6) 0.4177(5) 0.052(3) Uani 1 1 d . . . . .
H62A H 1.296729 0.885102 0.440925 0.077 Uiso 1 1 calc R U . . .
H62B H 1.250268 0.811165 0.451277 0.077 Uiso 1 1 calc R U . . .
H62C H 1.344132 0.842437 0.401224 0.077 Uiso 1 1 calc R U . . .
N7 N 1.7842(5) 0.2044(4) 1.1879(4) 0.043(2) Uani 1 1 d . . . . .
C63 C 1.8093(7) 0.1360(5) 1.1826(6) 0.052(3) Uani 1 1 d . . . . .
H63A H 1.773516 0.095481 1.219233 0.078 Uiso 1 1 calc R U . . .
H63B H 1.791029 0.142171 1.136153 0.078 Uiso 1 1 calc R U . . .
H63C H 1.879517 0.125808 1.188888 0.078 Uiso 1 1 calc R U . . .
C64 C 1.8391(7) 0.2661(5) 1.1318(7) 0.069(4) Uani 1 1 d . . . . .
H64A H 1.823006 0.310646 1.135076 0.104 Uiso 1 1 calc R U . . .
H64B H 1.909308 0.255783 1.138133 0.104 Uiso 1 1 calc R U . . .
H64C H 1.820820 0.272146 1.085399 0.104 Uiso 1 1 calc R U . . .
C65 C 1.6744(7) 0.2164(7) 1.1831(7) 0.079(4) Uani 1 1 d . . . . .
H65A H 1.642540 0.174517 1.221007 0.118 Uiso 1 1 calc R U . . .
H65B H 1.657070 0.260055 1.187841 0.118 Uiso 1 1 calc R U . . .
H65C H 1.652690 0.222458 1.137476 0.118 Uiso 1 1 calc R U . . .
C66 C 1.8186(9) 0.1915(9) 1.2611(7) 0.109(6) Uani 1 1 d . . . . .
H66A H 1.782766 0.151162 1.297881 0.164 Uiso 1 1 calc R U . . .
H66B H 1.888559 0.179758 1.265308 0.164 Uiso 1 1 calc R U . . .
H66C H 1.806091 0.235374 1.266354 0.164 Uiso 1 1 calc R U . . .
N8 N 0.7942(4) 1.2889(4) -0.1828(4) 0.0304(16) Uani 1 1 d . . . . .
O63 O 0.7027(5) 1.2973(3) -0.0956(4) 0.0510(18) Uani 1 1 d . . . . .
C71 C 0.7812(6) 1.2835(4) -0.1185(5) 0.033(2) Uani 1 1 d . . . . .
H71A H 0.835372 1.268001 -0.087984 0.040 Uiso 1 1 calc R U . . .
C72 C 0.8874(7) 1.2740(6) -0.2087(6) 0.053(3) Uani 1 1 d . . . . .
H72A H 0.880125 1.281421 -0.257024 0.080 Uiso 1 1 calc R U . . .
H72B H 0.936585 1.306827 -0.208030 0.080 Uiso 1 1 calc R U . . .
H72C H 0.908034 1.223766 -0.178468 0.080 Uiso 1 1 calc R U . . .
C73 C 0.7109(6) 1.3145(6) -0.2343(6) 0.061(3) Uani 1 1 d . . . . .
H73A H 0.732776 1.315319 -0.278639 0.092 Uiso 1 1 calc R U . . .
H73B H 0.656330 1.281343 -0.214346 0.092 Uiso 1 1 calc R U . . .
H73C H 0.689612 1.363316 -0.243165 0.092 Uiso 1 1 calc R U . . .
N9 N 0.9864(4) -0.1672(3) 1.5819(3) 0.0259(15) Uani 1 1 d . . . . .
O64 O 1.1550(4) -0.1776(3) 1.5738(3) 0.0399(16) Uani 1 1 d . . . . .
C74 C 1.0690(6) -0.2014(4) 1.5783(4) 0.033(2) Uani 1 1 d . . . . .
H74A H 1.063198 -0.247181 1.579166 0.039 Uiso 1 1 calc R U . . .
C75 C 0.8899(5) -0.2018(4) 1.5896(4) 0.0299(19) Uani 1 1 d . . . . .
H75A H 0.837840 -0.169314 1.591363 0.045 Uiso 1 1 calc R U . . .
H75B H 0.880138 -0.211049 1.549298 0.045 Uiso 1 1 calc R U . . .
H75C H 0.888541 -0.247635 1.633165 0.045 Uiso 1 1 calc R U . . .
C76 C 0.9872(6) -0.0965(4) 1.5826(5) 0.0312(19) Uani 1 1 d . . . . .
H76A H 0.920029 -0.080463 1.585407 0.047 Uiso 1 1 calc R U . . .
H76B H 1.023296 -0.101430 1.623488 0.047 Uiso 1 1 calc R U . . .
H76C H 1.018752 -0.060738 1.539347 0.047 Uiso 1 1 calc R U . . .
N10 N 1.0576(5) 0.5853(4) 1.1042(4) 0.0315(16) Uani 1 1 d . . . . .
O65 O 1.2061(4) 0.5217(3) 1.1316(3) 0.0351(14) Uani 1 1 d . . . . .
C77 C 1.1353(5) 0.5542(4) 1.1457(4) 0.0254(18) Uani 1 1 d . . . . .
H77A H 1.137239 0.556772 1.188765 0.030 Uiso 1 1 calc R U . . .
C78 C 0.9792(6) 0.6244(5) 1.1248(5) 0.040(2) Uani 1 1 d . . . . .
H78A H 0.929031 0.643261 1.088640 0.060 Uiso 1 1 calc R U . . .
H78B H 0.949618 0.590706 1.170003 0.060 Uiso 1 1 calc R U . . .
H78C H 1.007744 0.664597 1.129334 0.060 Uiso 1 1 calc R U . . .
C79 C 1.0459(7) 0.5838(6) 1.0351(5) 0.047(3) Uani 1 1 d . . . . .
H79A H 0.985122 0.609131 1.013238 0.071 Uiso 1 1 calc R U . . .
H79B H 1.101167 0.607783 1.003774 0.071 Uiso 1 1 calc R U . . .
H79C H 1.043837 0.533412 1.043408 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O3 1.621(4) . ?
Si1 O2 1.621(4) . ?
Si1 O4 1.621(4) . ?
Si1 O1 1.628(4) . ?
W1 O30 1.714(4) . ?
W1 O20 1.884(4) . ?
W1 O37 1.904(4) . ?
W1 O14 1.920(4) . ?
W1 O22 1.925(4) . ?
W1 O1 2.322(4) . ?
W2 O25 1.706(5) . ?
W2 O37 1.907(4) . ?
W2 O23 1.910(4) . ?
W2 O39 1.916(4) . ?
W2 O6 1.917(4) . ?
W2 O4 2.362(4) . ?
W3 O5 1.707(5) . ?
W3 O39 1.891(4) . ?
W3 O16 1.906(4) . ?
W3 O20 1.928(4) . ?
W3 O40 1.933(4) . ?
W3 O2 2.347(4) . ?
W4 O10 1.706(4) . ?
W4 O24 1.894(4) . ?
W4 O35 1.911(4) . ?
W4 O22 1.913(5) . ?
W4 O18 1.925(4) . ?
W4 O1 2.353(4) . ?
W5 O12 1.710(4) . ?
W5 O34 1.898(4) . ?
W5 O27 1.901(4) . ?
W5 O24 1.920(4) . ?
W5 O23 1.925(5) . ?
W5 O4 2.340(4) . ?
W6 O9 1.708(4) . ?
W6 O26 1.894(4) . ?
W6 O6 1.908(5) . ?
W6 O38 1.911(4) . ?
W6 O27 1.932(4) . ?
W6 O4 2.331(4) . ?
W7 O7 1.705(4) . ?
W7 O31 1.890(4) . ?
W7 O18 1.905(4) . ?
W7 O33 1.908(4) . ?
W7 O14 1.920(4) . ?
W7 O1 2.354(4) . ?
W8 O28 1.708(4) . ?
W8 O17 1.892(4) . ?
W8 O8 1.902(4) . ?
W8 O31 1.919(4) . ?
W8 O29 1.929(4) . ?
W8 O3 2.334(4) . ?
W9 O13 1.708(4) . ?
W9 O35 1.906(4) . ?
W9 O29 1.906(4) . ?
W9 O34 1.923(4) . ?
W9 O19 1.926(4) . ?
W9 O3 2.354(4) . ?
W10 O15 1.709(4) . ?
W10 O40 1.901(5) . ?
W10 O33 1.913(4) . ?
W10 O17 1.921(4) . ?
W10 O11 1.932(4) . ?
W10 O2 2.349(4) . ?
W11 O36 1.704(4) . ?
W11 O38 1.898(4) . ?
W11 O19 1.908(4) . ?
W11 O21 1.916(4) . ?
W11 O8 1.939(4) . ?
W11 O3 2.345(4) . ?
W12 O32 1.709(4) . ?
W12 O21 1.892(4) . ?
W12 O11 1.911(4) . ?
W12 O16 1.924(5) . ?
W12 O26 1.926(4) . ?
W12 O2 2.341(4) . ?
O44 H44A 0.8500 . ?
O44 H44B 0.8499 . ?
O45 H45A 0.8500 . ?
O45 H45B 0.8502 . ?
O46 H46A 0.8500 . ?
O46 H46B 0.8500 . ?
O47 O48 1.464(17) . ?
Ho1 O42 2.302(5) . ?
Ho1 O59 2.304(4) . ?
Ho1 O41 2.313(5) . ?
Ho1 O56 2.348(5) . ?
Ho1 O43 2.350(5) . ?
Ho1 O51 2.383(5) . ?
Ho1 O52 2.410(5) . ?
Ho1 O55 2.416(5) . ?
Ho1 C15 2.723(6) . ?
Ho1 C1 2.748(7) . ?
O41 H41B 0.8500 . ?
O41 H41C 0.8502 . ?
O42 H42B 0.8501 . ?
O42 H42C 0.8497 . ?
O43 H43A 0.8500 . ?
O43 H43B 0.8503 . ?
O51 C1 1.267(8) . ?
O52 C1 1.265(8) . ?
O53 C8 1.215(8) . ?
O54 C9 1.221(8) . ?
O55 C15 1.269(8) . ?
O56 C15 1.264(8) . ?
O57 C22 1.196(8) . ?
O58 C23 1.214(7) . ?
O59 C29 1.284(8) . ?
O60 C29 1.224(8) . ?
O61 C36 1.210(7) . ?
O62 C37 1.216(7) . ?
N1 C8 1.399(9) . ?
N1 C9 1.413(9) . ?
N1 C6 1.442(8) . ?
N3 C36 1.403(8) . ?
N3 C37 1.406(8) . ?
N3 C34 1.431(8) . ?
C1 C2 1.497(9) . ?
C2 C3 1.374(10) . ?
C2 C7 1.395(10) . ?
C3 C4 1.380(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.374(9) . ?
C7 H7A 0.9300 . ?
C8 C12 1.485(10) . ?
C9 C10 1.471(9) . ?
C10 C14 1.362(9) 2_766 ?
C10 C11 1.416(10) . ?
C11 C12 1.402(9) . ?
C11 C11 1.404(13) 2_766 ?
C12 C13 1.379(9) . ?
C13 C14 1.398(10) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.492(9) . ?
C16 C21 1.383(9) . ?
C16 C17 1.390(9) . ?
C17 C18 1.393(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.387(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.394(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.377(9) . ?
C20 N2 1.435(8) . ?
C21 H21A 0.9300 . ?
C22 N2 1.412(8) . ?
C22 C26 1.497(9) . ?
N2 C23 1.401(8) . ?
C23 C24 1.477(9) . ?
C24 C28 1.378(9) 2_757 ?
C24 C25 1.417(9) . ?
C25 C25 1.386(13) 2_757 ?
C25 C26 1.414(9) . ?
C26 C27 1.374(9) . ?
C27 C28 1.394(9) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.508(10) . ?
C30 C31 1.384(10) . ?
C30 C35 1.386(9) . ?
C31 C32 1.419(10) . ?
C31 H31A 0.9300 . ?
C32 C33 1.391(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.373(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.392(9) . ?
C35 H35A 0.9300 . ?
C36 C40 1.471(9) . ?
C37 C38 1.470(9) . ?
C38 C42 1.386(8) 2_858 ?
C38 C39 1.401(9) . ?
C39 C39 1.403(12) 2_858 ?
C39 C40 1.423(8) . ?
C40 C41 1.375(9) . ?
C41 C42 1.401(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
N4 C52 1.486(8) . ?
N4 C54 1.488(8) . ?
N4 C53 1.491(8) . ?
N4 C51 1.506(8) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N5 C55 1.483(9) . ?
N5 C56 1.494(8) . ?
N5 C57 1.497(9) . ?
N5 C58 1.506(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
N6 C60 1.491(9) . ?
N6 C61 1.492(10) . ?
N6 C62 1.500(10) . ?
N6 C59 1.505(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
N7 C64 1.468(12) . ?
N7 C63 1.478(11) . ?
N7 C65 1.487(11) . ?
N7 C66 1.514(13) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
N8 C71 1.309(11) . ?
N8 C72 1.430(11) . ?
N8 C73 1.484(10) . ?
O63 C71 1.224(10) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
N9 C74 1.312(10) . ?
N9 C76 1.448(9) . ?
N9 C75 1.465(8) . ?
O64 C74 1.252(9) . ?
C74 H74A 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
N10 C77 1.322(9) . ?
N10 C78 1.474(11) . ?
N10 C79 1.475(10) . ?
O65 C77 1.248(9) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?

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
_geom_angle_publ_flag
O3 Si1 O2 109.8(2) . . ?
O3 Si1 O4 109.4(2) . . ?
O2 Si1 O4 109.6(2) . . ?
O3 Si1 O1 109.7(2) . . ?
O2 Si1 O1 109.2(2) . . ?
O4 Si1 O1 109.2(2) . . ?
O30 W1 O20 101.7(2) . . ?
O30 W1 O37 101.68(19) . . ?
O20 W1 O37 86.51(18) . . ?
O30 W1 O14 99.73(19) . . ?
O20 W1 O14 89.59(18) . . ?
O37 W1 O14 158.58(18) . . ?
O30 W1 O22 100.0(2) . . ?
O20 W1 O22 158.23(19) . . ?
O37 W1 O22 88.33(17) . . ?
O14 W1 O22 87.54(18) . . ?
O30 W1 O1 171.08(17) . . ?
O20 W1 O1 84.76(17) . . ?
O37 W1 O1 84.69(16) . . ?
O14 W1 O1 73.98(16) . . ?
O22 W1 O1 73.71(16) . . ?
O25 W2 O37 102.08(19) . . ?
O25 W2 O23 100.6(2) . . ?
O37 W2 O23 88.89(17) . . ?
O25 W2 O39 102.3(2) . . ?
O37 W2 O39 85.02(17) . . ?
O23 W2 O39 157.01(19) . . ?
O25 W2 O6 101.10(19) . . ?
O37 W2 O6 156.75(19) . . ?
O23 W2 O6 88.57(17) . . ?
O39 W2 O6 88.37(17) . . ?
O25 W2 O4 171.87(18) . . ?
O37 W2 O4 83.69(16) . . ?
O23 W2 O4 73.53(17) . . ?
O39 W2 O4 83.77(16) . . ?
O6 W2 O4 73.44(16) . . ?
O5 W3 O39 101.4(2) . . ?
O5 W3 O16 101.8(2) . . ?
O39 W3 O16 90.33(17) . . ?
O5 W3 O20 101.3(2) . . ?
O39 W3 O20 85.46(17) . . ?
O16 W3 O20 156.97(18) . . ?
O5 W3 O40 100.6(2) . . ?
O39 W3 O40 157.85(18) . . ?
O16 W3 O40 88.10(18) . . ?
O20 W3 O40 87.39(17) . . ?
O5 W3 O2 172.42(18) . . ?
O39 W3 O2 84.96(16) . . ?
O16 W3 O2 73.81(16) . . ?
O20 W3 O2 83.26(16) . . ?
O40 W3 O2 73.38(16) . . ?
O10 W4 O24 102.5(2) . . ?
O10 W4 O35 101.6(2) . . ?
O24 W4 O35 85.66(18) . . ?
O10 W4 O22 100.8(2) . . ?
O24 W4 O22 89.69(18) . . ?
O35 W4 O22 157.59(17) . . ?
O10 W4 O18 100.26(19) . . ?
O24 W4 O18 157.14(17) . . ?
O35 W4 O18 88.16(18) . . ?
O22 W4 O18 87.68(18) . . ?
O10 W4 O1 170.63(17) . . ?
O24 W4 O1 84.83(16) . . ?
O35 W4 O1 84.58(16) . . ?
O22 W4 O1 73.16(16) . . ?
O18 W4 O1 72.67(15) . . ?
O12 W5 O34 101.3(2) . . ?
O12 W5 O27 100.35(19) . . ?
O34 W5 O27 90.71(18) . . ?
O12 W5 O24 101.27(19) . . ?
O34 W5 O24 84.72(18) . . ?
O27 W5 O24 158.38(18) . . ?
O12 W5 O23 100.2(2) . . ?
O34 W5 O23 158.36(17) . . ?
O27 W5 O23 88.30(18) . . ?
O24 W5 O23 88.28(17) . . ?
O12 W5 O4 171.68(18) . . ?
O34 W5 O4 85.15(16) . . ?
O27 W5 O4 74.06(16) . . ?
O24 W5 O4 84.49(16) . . ?
O23 W5 O4 73.79(16) . . ?
O9 W6 O26 101.77(19) . . ?
O9 W6 O6 100.8(2) . . ?
O26 W6 O6 89.80(19) . . ?
O9 W6 O38 100.8(2) . . ?
O26 W6 O38 86.19(18) . . ?
O6 W6 O38 158.38(16) . . ?
O9 W6 O27 99.66(19) . . ?
O26 W6 O27 158.48(16) . . ?
O6 W6 O27 88.13(18) . . ?
O38 W6 O27 87.89(18) . . ?
O9 W6 O4 171.70(18) . . ?
O26 W6 O4 85.06(15) . . ?
O6 W6 O4 74.31(16) . . ?
O38 W6 O4 84.17(16) . . ?
O27 W6 O4 73.76(15) . . ?
O7 W7 O31 102.7(2) . . ?
O7 W7 O18 100.53(19) . . ?
O31 W7 O18 89.13(18) . . ?
O7 W7 O33 102.01(19) . . ?
O31 W7 O33 85.44(18) . . ?
O18 W7 O33 157.46(17) . . ?
O7 W7 O14 100.4(2) . . ?
O31 W7 O14 156.80(17) . . ?
O18 W7 O14 87.77(19) . . ?
O33 W7 O14 88.68(19) . . ?
O7 W7 O1 170.82(18) . . ?
O31 W7 O1 83.91(16) . . ?
O18 W7 O1 72.98(16) . . ?
O33 W7 O1 84.69(16) . . ?
O14 W7 O1 73.20(16) . . ?
O28 W8 O17 101.6(2) . . ?
O28 W8 O8 100.6(2) . . ?
O17 W8 O8 90.57(18) . . ?
O28 W8 O31 101.3(2) . . ?
O17 W8 O31 85.40(18) . . ?
O8 W8 O31 158.02(19) . . ?
O28 W8 O29 100.3(2) . . ?
O17 W8 O29 158.08(18) . . ?
O8 W8 O29 87.53(18) . . ?
O31 W8 O29 88.24(18) . . ?
O28 W8 O3 171.72(18) . . ?
O17 W8 O3 85.04(17) . . ?
O8 W8 O3 74.06(17) . . ?
O31 W8 O3 84.06(16) . . ?
O29 W8 O3 73.44(16) . . ?
O13 W9 O35 101.9(2) . . ?
O13 W9 O29 101.0(2) . . ?
O35 W9 O29 89.90(18) . . ?
O13 W9 O34 101.83(19) . . ?
O35 W9 O34 84.46(18) . . ?
O29 W9 O34 157.14(18) . . ?
O13 W9 O19 100.4(2) . . ?
O35 W9 O19 157.53(18) . . ?
O29 W9 O19 88.40(18) . . ?
O34 W9 O19 88.46(18) . . ?
O13 W9 O3 171.51(19) . . ?
O35 W9 O3 84.63(16) . . ?
O29 W9 O3 73.36(16) . . ?
O34 W9 O3 84.05(16) . . ?
O19 W9 O3 73.42(16) . . ?
O15 W10 O40 101.2(2) . . ?
O15 W10 O33 100.98(19) . . ?
O40 W10 O33 90.45(18) . . ?
O15 W10 O17 101.8(2) . . ?
O40 W10 O17 157.06(18) . . ?
O33 W10 O17 84.92(18) . . ?
O15 W10 O11 100.30(19) . . ?
O40 W10 O11 88.23(18) . . ?
O33 W10 O11 158.53(18) . . ?
O17 W10 O11 87.98(18) . . ?
O15 W10 O2 172.28(17) . . ?
O40 W10 O2 73.88(16) . . ?
O33 W10 O2 85.14(16) . . ?
O17 W10 O2 83.34(16) . . ?
O11 W10 O2 73.90(16) . . ?
O36 W11 O38 101.71(19) . . ?
O36 W11 O19 100.6(2) . . ?
O38 W11 O19 89.61(18) . . ?
O36 W11 O21 102.0(2) . . ?
O38 W11 O21 85.03(18) . . ?
O19 W11 O21 157.39(18) . . ?
O36 W11 O8 101.0(2) . . ?
O38 W11 O8 157.20(18) . . ?
O19 W11 O8 88.08(19) . . ?
O21 W11 O8 88.44(19) . . ?
O36 W11 O3 171.91(18) . . ?
O38 W11 O3 84.38(16) . . ?
O19 W11 O3 73.93(16) . . ?
O21 W11 O3 83.68(16) . . ?
O8 W11 O3 73.18(17) . . ?
O32 W12 O21 101.4(2) . . ?
O32 W12 O11 100.11(19) . . ?
O21 W12 O11 91.12(18) . . ?
O32 W12 O16 100.7(2) . . ?
O21 W12 O16 157.57(18) . . ?
O11 W12 O16 88.40(18) . . ?
O32 W12 O26 101.53(19) . . ?
O21 W12 O26 84.81(19) . . ?
O11 W12 O26 158.35(17) . . ?
O16 W12 O26 87.40(18) . . ?
O32 W12 O2 172.11(18) . . ?
O21 W12 O2 84.59(16) . . ?
O11 W12 O2 74.46(16) . . ?
O16 W12 O2 73.68(16) . . ?
O26 W12 O2 83.98(16) . . ?
Si1 O1 W1 124.4(2) . . ?
Si1 O1 W4 124.1(2) . . ?
W1 O1 W4 91.55(14) . . ?
Si1 O1 W7 124.3(2) . . ?
W1 O1 W7 91.48(14) . . ?
W4 O1 W7 91.31(13) . . ?
Si1 O2 W12 124.4(2) . . ?
Si1 O2 W3 124.6(2) . . ?
W12 O2 W3 90.95(14) . . ?
Si1 O2 W10 124.8(2) . . ?
W12 O2 W10 90.86(14) . . ?
W3 O2 W10 90.98(14) . . ?
Si1 O3 W8 124.0(2) . . ?
Si1 O3 W11 124.4(2) . . ?
W8 O3 W11 91.39(15) . . ?
Si1 O3 W9 124.8(2) . . ?
W8 O3 W9 91.28(14) . . ?
W11 O3 W9 90.90(14) . . ?
Si1 O4 W6 124.4(2) . . ?
Si1 O4 W5 124.7(2) . . ?
W6 O4 W5 91.16(14) . . ?
Si1 O4 W2 124.8(2) . . ?
W6 O4 W2 90.67(14) . . ?
W5 O4 W2 90.89(15) . . ?
W6 O6 W2 121.6(2) . . ?
W8 O8 W11 121.4(2) . . ?
W12 O11 W10 120.8(2) . . ?
W1 O14 W7 121.3(2) . . ?
W3 O16 W12 121.5(2) . . ?
W8 O17 W10 152.3(2) . . ?
W7 O18 W4 123.0(2) . . ?
W11 O19 W9 121.7(2) . . ?
W1 O20 W3 151.3(2) . . ?
W12 O21 W11 153.3(3) . . ?
W4 O22 W1 121.6(2) . . ?
W2 O23 W5 121.7(2) . . ?
W4 O24 W5 151.7(3) . . ?
W6 O26 W12 151.3(2) . . ?
W5 O27 W6 121.0(2) . . ?
W9 O29 W8 121.9(2) . . ?
W7 O31 W8 152.3(2) . . ?
W7 O33 W10 151.8(2) . . ?
W5 O34 W9 152.7(2) . . ?
W9 O35 W4 152.0(2) . . ?
W1 O37 W2 151.8(2) . . ?
W11 O38 W6 151.6(2) . . ?
W3 O39 W2 152.9(2) . . ?
W10 O40 W3 121.7(2) . . ?
H44A O44 H44B 107.8 . . ?
H45A O45 H45B 108.0 . . ?
H46A O46 H46B 107.9 . . ?
O42 Ho1 O59 90.79(17) . . ?
O42 Ho1 O41 75.41(18) . . ?
O59 Ho1 O41 79.76(17) . . ?
O42 Ho1 O56 153.81(19) . . ?
O59 Ho1 O56 92.02(16) . . ?
O41 Ho1 O56 130.68(17) . . ?
O42 Ho1 O43 76.75(19) . . ?
O59 Ho1 O43 78.35(17) . . ?
O41 Ho1 O43 144.06(17) . . ?
O56 Ho1 O43 78.34(17) . . ?
O42 Ho1 O51 97.97(19) . . ?
O59 Ho1 O51 152.79(17) . . ?
O41 Ho1 O51 77.66(17) . . ?
O56 Ho1 O51 91.29(17) . . ?
O43 Ho1 O51 128.70(18) . . ?
O42 Ho1 O52 83.69(17) . . ?
O59 Ho1 O52 152.45(17) . . ?
O41 Ho1 O52 124.23(17) . . ?
O56 Ho1 O52 81.84(16) . . ?
O43 Ho1 O52 74.10(17) . . ?
O51 Ho1 O52 54.65(17) . . ?
O42 Ho1 O55 150.39(18) . . ?
O59 Ho1 O55 77.73(16) . . ?
O41 Ho1 O55 75.72(16) . . ?
O56 Ho1 O55 55.08(16) . . ?
O43 Ho1 O55 126.00(17) . . ?
O51 Ho1 O55 82.15(17) . . ?
O52 Ho1 O55 118.51(16) . . ?
O42 Ho1 C15 172.10(19) . . ?
O59 Ho1 C15 81.33(18) . . ?
O41 Ho1 C15 103.47(19) . . ?
O56 Ho1 C15 27.62(18) . . ?
O43 Ho1 C15 100.99(19) . . ?
O51 Ho1 C15 89.35(19) . . ?
O52 Ho1 C15 103.09(18) . . ?
O55 Ho1 C15 27.78(19) . . ?
O42 Ho1 C1 93.11(19) . . ?
O59 Ho1 C1 175.89(17) . . ?
O41 Ho1 C1 102.47(19) . . ?
O56 Ho1 C1 83.91(18) . . ?
O43 Ho1 C1 101.3(2) . . ?
O51 Ho1 C1 27.42(19) . . ?
O52 Ho1 C1 27.40(19) . . ?
O55 Ho1 C1 99.39(19) . . ?
C15 Ho1 C1 94.8(2) . . ?
Ho1 O41 H41B 124.0 . . ?
Ho1 O41 H41C 126.6 . . ?
H41B O41 H41C 108.0 . . ?
Ho1 O42 H42B 122.1 . . ?
Ho1 O42 H42C 129.2 . . ?
H42B O42 H42C 108.5 . . ?
Ho1 O43 H43A 110.1 . . ?
Ho1 O43 H43B 137.6 . . ?
H43A O43 H43B 108.2 . . ?
C1 O51 Ho1 92.6(4) . . ?
C1 O52 Ho1 91.4(4) . . ?
C15 O55 Ho1 89.7(4) . . ?
C15 O56 Ho1 92.9(4) . . ?
C29 O59 Ho1 132.5(4) . . ?
C8 N1 C9 124.4(6) . . ?
C8 N1 C6 117.6(6) . . ?
C9 N1 C6 117.6(6) . . ?
C36 N3 C37 125.1(5) . . ?
C36 N3 C34 118.5(5) . . ?
C37 N3 C34 116.3(5) . . ?
O52 C1 O51 120.6(6) . . ?
O52 C1 C2 120.6(7) . . ?
O51 C1 C2 118.8(7) . . ?
O52 C1 Ho1 61.2(4) . . ?
O51 C1 Ho1 60.0(4) . . ?
C2 C1 Ho1 171.4(5) . . ?
C3 C2 C7 119.6(7) . . ?
C3 C2 C1 120.8(7) . . ?
C7 C2 C1 119.6(6) . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.0(7) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C7 C6 C5 120.9(7) . . ?
C7 C6 N1 119.9(6) . . ?
C5 C6 N1 119.2(6) . . ?
C6 C7 C2 119.4(7) . . ?
C6 C7 H7A 120.3 . . ?
C2 C7 H7A 120.3 . . ?
O53 C8 N1 120.0(7) . . ?
O53 C8 C12 123.0(7) . . ?
N1 C8 C12 117.0(6) . . ?
O54 C9 N1 120.0(6) . . ?
O54 C9 C10 122.5(6) . . ?
N1 C9 C10 117.5(6) . . ?
C14 C10 C11 120.2(6) 2_766 . ?
C14 C10 C9 120.4(6) 2_766 . ?
C11 C10 C9 119.4(6) . . ?
C12 C11 C11 119.2(8) . 2_766 ?
C12 C11 C10 121.7(6) . . ?
C11 C11 C10 119.1(8) 2_766 . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 C8 119.0(6) . . ?
C11 C12 C8 119.9(6) . . ?
C12 C13 C14 119.1(6) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C10 C14 C13 121.3(6) 2_766 . ?
C10 C14 H14A 119.4 2_766 . ?
C13 C14 H14A 119.4 . . ?
O56 C15 O55 120.9(6) . . ?
O56 C15 C16 119.3(6) . . ?
O55 C15 C16 119.8(6) . . ?
O56 C15 Ho1 59.4(3) . . ?
O55 C15 Ho1 62.6(3) . . ?
C16 C15 Ho1 167.3(5) . . ?
C21 C16 C17 121.1(6) . . ?
C21 C16 C15 118.8(6) . . ?
C17 C16 C15 120.0(6) . . ?
C16 C17 C18 119.0(6) . . ?
C16 C17 H17A 120.5 . . ?
C18 C17 H17A 120.5 . . ?
C19 C18 C17 120.8(7) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C20 118.6(6) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 N2 119.2(6) . . ?
C19 C20 N2 119.1(6) . . ?
C20 C21 C16 118.9(7) . . ?
C20 C21 H21A 120.5 . . ?
C16 C21 H21A 120.5 . . ?
O57 C22 N2 120.6(6) . . ?
O57 C22 C26 124.3(6) . . ?
N2 C22 C26 115.1(6) . . ?
C23 N2 C22 126.2(5) . . ?
C23 N2 C20 115.5(5) . . ?
C22 N2 C20 117.5(5) . . ?
O58 C23 N2 120.8(6) . . ?
O58 C23 C24 122.5(6) . . ?
N2 C23 C24 116.6(5) . . ?
C28 C24 C25 119.2(6) 2_757 . ?
C28 C24 C23 120.7(6) 2_757 . ?
C25 C24 C23 120.2(6) . . ?
C25 C25 C26 118.3(7) 2_757 . ?
C25 C25 C24 120.7(8) 2_757 . ?
C26 C25 C24 120.9(6) . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 C22 118.2(6) . . ?
C25 C26 C22 120.6(6) . . ?
C26 C27 C28 119.7(6) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C24 C28 C27 120.8(6) 2_757 . ?
C24 C28 H28A 119.6 2_757 . ?
C27 C28 H28A 119.6 . . ?
O60 C29 O59 124.1(7) . . ?
O60 C29 C30 118.7(6) . . ?
O59 C29 C30 116.9(6) . . ?
C31 C30 C35 119.9(7) . . ?
C31 C30 C29 120.4(6) . . ?
C35 C30 C29 119.5(6) . . ?
C30 C31 C32 120.6(6) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 118.7(7) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 121.5(6) . . ?
C33 C34 N3 119.7(6) . . ?
C35 C34 N3 118.6(6) . . ?
C30 C35 C34 119.4(6) . . ?
C30 C35 H35A 120.3 . . ?
C34 C35 H35A 120.3 . . ?
O61 C36 N3 120.7(6) . . ?
O61 C36 C40 123.1(6) . . ?
N3 C36 C40 116.3(5) . . ?
O62 C37 N3 120.1(6) . . ?
O62 C37 C38 123.2(6) . . ?
N3 C37 C38 116.7(5) . . ?
C42 C38 C39 120.7(6) 2_858 . ?
C42 C38 C37 118.9(6) 2_858 . ?
C39 C38 C37 120.3(6) . . ?
C38 C39 C39 119.7(7) . 2_858 ?
C38 C39 C40 120.8(6) . . ?
C39 C39 C40 119.4(7) 2_858 . ?
C41 C40 C39 119.4(6) . . ?
C41 C40 C36 120.5(6) . . ?
C39 C40 C36 120.1(6) . . ?
C40 C41 C42 121.4(6) . . ?
C40 C41 H41A 119.3 . . ?
C42 C41 H41A 119.3 . . ?
C38 C42 C41 119.3(6) 2_858 . ?
C38 C42 H42A 120.3 2_858 . ?
C41 C42 H42A 120.3 . . ?
C52 N4 C54 109.7(5) . . ?
C52 N4 C53 109.6(5) . . ?
C54 N4 C53 109.6(5) . . ?
C52 N4 C51 110.7(5) . . ?
C54 N4 C51 109.2(5) . . ?
C53 N4 C51 108.1(5) . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 N5 C56 110.1(6) . . ?
C55 N5 C57 109.3(6) . . ?
C56 N5 C57 108.7(6) . . ?
C55 N5 C58 109.7(6) . . ?
C56 N5 C58 109.8(5) . . ?
C57 N5 C58 109.2(6) . . ?
N5 C55 H55A 109.5 . . ?
N5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N5 C56 H56A 109.5 . . ?
N5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 H57A 109.5 . . ?
N5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N5 C58 H58A 109.5 . . ?
N5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 N6 C61 108.7(6) . . ?
C60 N6 C62 108.3(6) . . ?
C61 N6 C62 111.4(7) . . ?
C60 N6 C59 110.1(5) . . ?
C61 N6 C59 109.3(6) . . ?
C62 N6 C59 109.0(6) . . ?
N6 C59 H59A 109.5 . . ?
N6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 N7 C63 109.2(7) . . ?
C64 N7 C65 113.1(9) . . ?
C63 N7 C65 108.7(7) . . ?
C64 N7 C66 109.3(9) . . ?
C63 N7 C66 106.4(9) . . ?
C65 N7 C66 109.8(9) . . ?
N7 C63 H63A 109.5 . . ?
N7 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N7 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 H64A 109.5 . . ?
N7 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N7 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N7 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C71 N8 C72 123.4(8) . . ?
C71 N8 C73 120.1(8) . . ?
C72 N8 C73 116.4(8) . . ?
O63 C71 N8 124.6(9) . . ?
O63 C71 H71A 117.7 . . ?
N8 C71 H71A 117.7 . . ?
N8 C72 H72A 109.5 . . ?
N8 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N8 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 C73 H73A 109.5 . . ?
N8 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N8 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 N9 C76 121.8(7) . . ?
C74 N9 C75 120.5(7) . . ?
C76 N9 C75 117.6(6) . . ?
O64 C74 N9 125.4(8) . . ?
O64 C74 H74A 117.3 . . ?
N9 C74 H74A 117.3 . . ?
N9 C75 H75A 109.5 . . ?
N9 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N9 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N9 C76 H76A 109.5 . . ?
N9 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N9 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 N10 C78 120.9(7) . . ?
C77 N10 C79 122.1(8) . . ?
C78 N10 C79 116.9(7) . . ?
O65 C77 N10 125.2(8) . . ?
O65 C77 H77A 117.4 . . ?
N10 C77 H77A 117.4 . . ?
N10 C78 H78A 109.5 . . ?
N10 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N10 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N10 C79 H79A 109.5 . . ?
N10 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N10 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

_refine_diff_density_max         2.011
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.278

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Yb
_database_code_depnum_ccdc_archive 'CCDC 1976082'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yuan Wu'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H101 N10 O62 Si W12 Yb'
_chemical_formula_weight         4445.90

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'
Yb Yb -0.3850 5.5486 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4362(3)
_cell_length_b                   20.3814(4)
_cell_length_c                   20.9477(5)
_cell_angle_alpha                62.544(2)
_cell_angle_beta                 88.5082(18)
_cell_angle_gamma                88.3316(17)
_cell_volume                     5087.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    28333
_cell_measurement_theta_min      3.7340
_cell_measurement_theta_max      29.9950

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.902
_exptl_crystal_F_000             4082
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    14.531
_shelx_estimated_absorpt_T_min   0.236
_shelx_estimated_absorpt_T_max   0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            70378
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24268
_reflns_number_gt                20631
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+2.1277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24268
_refine_ls_number_parameters     1378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.29471(10) 0.18521(8) 0.19268(8) 0.0038(3) Uani 1 1 d . . . . .
W1 W 0.39646(2) 0.28469(2) 0.27357(2) 0.00894(5) Uani 1 1 d . . . . .
W2 W 0.17013(2) 0.17445(2) 0.34824(2) 0.00937(5) Uani 1 1 d . . . . .
W3 W 0.51508(2) 0.28795(2) 0.12964(2) 0.00961(5) Uani 1 1 d . . . . .
W4 W 0.16089(2) 0.34450(2) 0.17387(2) 0.00969(5) Uani 1 1 d . . . . .
W5 W 0.29215(2) 0.02385(2) 0.35938(2) 0.01066(5) Uani 1 1 d . . . . .
W6 W 0.52010(2) 0.13326(2) 0.28834(2) 0.00967(5) Uani 1 1 d . . . . .
W7 W 0.41322(2) 0.18318(2) 0.04240(2) 0.01037(5) Uani 1 1 d . . . . .
W8 W 0.08065(2) 0.08076(2) 0.26778(2) 0.01032(5) Uani 1 1 d . . . . .
W9 W 0.42345(2) 0.02810(2) 0.19941(2) 0.01037(5) Uani 1 1 d . . . . .
W10 W 0.27943(2) 0.35049(2) 0.02873(2) 0.01078(5) Uani 1 1 d . . . . .
W11 W 0.20927(2) 0.08175(2) 0.10941(2) 0.01098(5) Uani 1 1 d . . . . .
W12 W 0.07462(2) 0.25016(2) 0.09275(2) 0.01079(5) Uani 1 1 d . . . . .
O1 O 0.2264(3) 0.2569(2) 0.1404(2) 0.0103(8) Uani 1 1 d . . . . .
O2 O 0.3248(3) 0.1371(2) 0.1512(2) 0.0099(8) Uani 1 1 d . . . . .
O3 O 0.3952(3) 0.2129(2) 0.2138(2) 0.0092(8) Uani 1 1 d . . . . .
O4 O 0.2320(3) 0.1340(2) 0.2658(2) 0.0078(8) Uani 1 1 d . . . . .
O5 O 0.1320(3) 0.2615(2) 0.2632(2) 0.0100(8) Uani 1 1 d . . . . .
O6 O 0.4941(3) 0.2069(2) 0.3198(2) 0.0099(8) Uani 1 1 d . . . . .
O7 O 0.4031(3) 0.3437(2) 0.0752(2) 0.0112(9) Uani 1 1 d . . . . .
O8 O 0.4888(3) 0.3296(2) 0.1950(2) 0.0104(8) Uani 1 1 d . . . . .
O9 O 0.2184(3) 0.3993(2) 0.0788(2) 0.0120(9) Uani 1 1 d . . . . .
O10 O 0.3039(3) 0.1313(2) 0.0319(2) 0.0120(9) Uani 1 1 d . . . . .
O11 O 0.4781(3) 0.2044(2) -0.0357(2) 0.0142(9) Uani 1 1 d . . . . .
O12 O 0.0478(3) 0.1726(2) 0.1884(2) 0.0109(8) Uani 1 1 d . . . . .
O13 O 0.4167(3) 0.3370(2) 0.3168(2) 0.0136(9) Uani 1 1 d . . . . .
O14 O 0.2967(3) 0.2194(2) 0.3340(2) 0.0109(9) Uani 1 1 d . . . . .
O15 O 0.1403(3) 0.0369(2) 0.0752(2) 0.0162(9) Uani 1 1 d . . . . .
O16 O 0.5034(3) 0.0806(2) 0.2340(2) 0.0112(9) Uani 1 1 d . . . . .
O17 O 0.1387(3) 0.1745(2) 0.0773(2) 0.0122(9) Uani 1 1 d . . . . .
O18 O 0.4961(3) 0.2257(2) 0.0861(2) 0.0103(8) Uani 1 1 d . . . . .
O19 O 0.4126(3) 0.0774(2) 0.3464(2) 0.0117(9) Uani 1 1 d . . . . .
O20 O 0.2915(3) 0.3388(2) 0.2112(2) 0.0105(8) Uani 1 1 d . . . . .
O21 O 0.0637(3) 0.1241(2) 0.3312(2) 0.0092(8) Uani 1 1 d . . . . .
O22 O 0.1193(3) 0.1911(2) 0.4147(2) 0.0147(9) Uani 1 1 d . . . . .
O23 O 0.1436(3) 0.0553(2) 0.1993(2) 0.0129(9) Uani 1 1 d . . . . .
O24 O -0.0368(3) 0.2580(2) 0.0532(2) 0.0167(9) Uani 1 1 d . . . . .
O25 O 0.5863(3) 0.2087(2) 0.2051(2) 0.0110(9) Uani 1 1 d . . . . .
O26 O 0.2334(3) 0.0803(2) 0.4038(2) 0.0104(8) Uani 1 1 d . . . . .
O27 O 0.0555(3) 0.3197(2) 0.1307(2) 0.0103(8) Uani 1 1 d . . . . .
O28 O 0.3440(3) 0.0038(2) 0.2845(2) 0.0111(9) Uani 1 1 d . . . . .
O29 O 0.1610(3) 0.0044(2) 0.3402(2) 0.0125(9) Uani 1 1 d . . . . .
O30 O 0.4726(3) 0.0881(2) 0.1043(2) 0.0122(9) Uani 1 1 d . . . . .
O31 O 0.3099(3) 0.0079(2) 0.1579(2) 0.0139(9) Uani 1 1 d . . . . .
O32 O 0.3014(3) 0.4233(2) -0.0535(2) 0.0172(10) Uani 1 1 d . . . . .
O33 O 0.6205(3) 0.0881(2) 0.3394(2) 0.0158(9) Uani 1 1 d . . . . .
O34 O 0.4916(3) -0.0517(2) 0.2225(2) 0.0159(9) Uani 1 1 d . . . . .
O35 O 0.3195(3) -0.0568(2) 0.4343(2) 0.0171(10) Uani 1 1 d . . . . .
O36 O 0.3310(3) 0.2692(2) 0.0153(2) 0.0136(9) Uani 1 1 d . . . . .
O37 O 0.1079(3) 0.4153(2) 0.1858(2) 0.0167(10) Uani 1 1 d . . . . .
O38 O 0.6120(3) 0.3409(2) 0.0800(2) 0.0171(9) Uani 1 1 d . . . . .
O39 O 0.1481(3) 0.3236(2) 0.0145(2) 0.0123(9) Uani 1 1 d . . . . .
O40 O -0.0291(3) 0.0351(2) 0.2825(2) 0.0158(9) Uani 1 1 d . . . . .
Yb1 Yb -0.31290(2) 0.53400(2) -0.45324(2) 0.01307(6) Uani 1 1 d . . . . .
N1 N -0.0595(3) 0.8873(3) -0.5789(3) 0.0113(10) Uani 1 1 d . . . . .
N2 N 0.0028(4) 0.4459(3) -0.1370(3) 0.0144(11) Uani 1 1 d . . . . .
N3 N -0.4260(4) 0.8378(3) -0.8486(3) 0.0142(11) Uani 1 1 d . . . . .
O41 O -0.3064(3) 0.4640(2) -0.5123(2) 0.0206(10) Uani 1 1 d . . . . .
H41A H -0.324463 0.419444 -0.496056 0.025 Uiso 1 1 d R U . . .
H41B H -0.272983 0.475324 -0.550866 0.025 Uiso 1 1 d R U . . .
O42 O -0.4180(3) 0.5873(3) -0.4002(2) 0.0251(11) Uani 1 1 d . . . . .
H42A H -0.402083 0.612807 -0.379527 0.030 Uiso 1 1 d R U . . .
H42B H -0.477353 0.573037 -0.387427 0.030 Uiso 1 1 d R U . . .
O43 O -0.4248(3) 0.4443(3) -0.3940(2) 0.0286(12) Uani 1 1 d . . . . .
H43A H -0.421927 0.415423 -0.349131 0.034 Uiso 1 1 d R U . . .
H43B H -0.471267 0.430223 -0.411421 0.034 Uiso 1 1 d R U . . .
O51 O -0.2291(3) 0.6402(2) -0.4741(2) 0.0199(10) Uani 1 1 d . . . . .
O52 O -0.2075(3) 0.6005(2) -0.5555(2) 0.0207(10) Uani 1 1 d . . . . .
O53 O 0.0779(3) 0.8149(2) -0.5289(2) 0.0172(9) Uani 1 1 d . . . . .
O54 O -0.2061(3) 0.9498(2) -0.6170(2) 0.0171(9) Uani 1 1 d . . . . .
O55 O -0.2489(3) 0.4922(2) -0.3349(2) 0.0203(10) Uani 1 1 d . . . . .
O56 O -0.1655(3) 0.4641(3) -0.4101(3) 0.0263(11) Uani 1 1 d . . . . .
O57 O 0.1369(3) 0.5185(3) -0.1890(2) 0.0241(11) Uani 1 1 d . . . . .
O58 O -0.1376(3) 0.3803(2) -0.0896(2) 0.0187(10) Uani 1 1 d . . . . .
O59 O -0.4246(3) 0.5969(2) -0.5420(2) 0.0155(9) Uani 1 1 d . . . . .
O60 O -0.4651(4) 0.7151(2) -0.5775(2) 0.0243(11) Uani 1 1 d . . . . .
O61 O -0.2698(3) 0.8816(2) -0.8588(2) 0.0192(10) Uani 1 1 d . . . . .
O62 O -0.5853(3) 0.7985(2) -0.8303(2) 0.0189(10) Uani 1 1 d . . . . .
C1 C -0.1989(4) 0.6500(3) -0.5358(3) 0.0147(13) Uani 1 1 d . . . . .
C2 C -0.1571(4) 0.7238(3) -0.5863(3) 0.0150(13) Uani 1 1 d . . . . .
C3 C -0.1591(4) 0.7477(3) -0.6602(3) 0.0156(13) Uani 1 1 d . . . . .
H3 H -0.182324 0.716674 -0.677801 0.019 Uiso 1 1 calc R U . . .
C4 C -0.1260(5) 0.8184(4) -0.7080(3) 0.0191(14) Uani 1 1 d . . . . .
H4 H -0.127925 0.834994 -0.757377 0.023 Uiso 1 1 calc R U . . .
C5 C -0.0904(4) 0.8634(4) -0.6807(3) 0.0169(13) Uani 1 1 d . . . . .
H5 H -0.067155 0.910099 -0.711829 0.020 Uiso 1 1 calc R U . . .
C6 C -0.0894(4) 0.8388(3) -0.6068(3) 0.0129(12) Uani 1 1 d . . . . .
C7 C -0.1231(4) 0.7696(3) -0.5599(3) 0.0148(13) Uani 1 1 d . . . . .
H7 H -0.122941 0.753782 -0.510550 0.018 Uiso 1 1 calc R U . . .
C8 C 0.0273(4) 0.8686(3) -0.5374(3) 0.0126(12) Uani 1 1 d . . . . .
C9 C -0.1279(4) 0.9439(3) -0.5869(3) 0.0125(13) Uani 1 1 d . . . . .
C10 C -0.0998(4) 0.9924(3) -0.5550(3) 0.0121(12) Uani 1 1 d . . . . .
C11 C -0.0124(4) 0.9770(3) -0.5152(3) 0.0109(12) Uani 1 1 d . . . . .
C12 C 0.0522(4) 0.9173(3) -0.5057(3) 0.0122(12) Uani 1 1 d . . . . .
C13 C 0.1382(4) 0.9043(3) -0.4669(3) 0.0115(12) Uani 1 1 d . . . . .
H13 H 0.180415 0.865163 -0.461547 0.014 Uiso 1 1 calc R U . . .
C14 C 0.1628(4) 0.9484(3) -0.4358(3) 0.0134(13) Uani 1 1 d . . . . .
H14 H 0.220547 0.938726 -0.409145 0.016 Uiso 1 1 calc R U . . .
C15 C -0.1716(5) 0.4665(3) -0.3508(3) 0.0162(13) Uani 1 1 d . . . . .
C16 C -0.0860(5) 0.4400(3) -0.3010(3) 0.0175(14) Uani 1 1 d . . . . .
C17 C -0.0066(5) 0.4009(4) -0.3133(4) 0.0281(17) Uani 1 1 d . . . . .
H17 H -0.008251 0.390420 -0.351989 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0736(5) 0.3781(4) -0.2683(4) 0.0286(17) Uani 1 1 d . . . . .
H18 H 0.126689 0.353284 -0.277519 0.034 Uiso 1 1 calc R U . . .
C19 C 0.0768(5) 0.3915(4) -0.2097(4) 0.0246(16) Uani 1 1 d . . . . .
H19 H 0.130670 0.375065 -0.178803 0.030 Uiso 1 1 calc R U . . .
C20 C -0.0023(5) 0.4300(3) -0.1977(3) 0.0165(13) Uani 1 1 d . . . . .
C21 C -0.0822(4) 0.4544(3) -0.2423(3) 0.0144(13) Uani 1 1 d . . . . .
H21 H -0.133905 0.480629 -0.233473 0.017 Uiso 1 1 calc R U . . .
C22 C 0.0770(5) 0.4939(3) -0.1396(3) 0.0150(13) Uani 1 1 d . . . . .
C23 C -0.0744(4) 0.4199(3) -0.0858(3) 0.0138(13) Uani 1 1 d . . . . .
C24 C -0.0733(4) 0.4425(3) -0.0283(3) 0.0132(13) Uani 1 1 d . . . . .
C25 C 0.0007(4) 0.4892(3) -0.0276(3) 0.0118(12) Uani 1 1 d . . . . .
C26 C 0.0771(4) 0.5142(3) -0.0796(3) 0.0147(13) Uani 1 1 d . . . . .
C27 C 0.1497(4) 0.5594(3) -0.0778(3) 0.0145(13) Uani 1 1 d . . . . .
H27 H 0.199821 0.575315 -0.112854 0.017 Uiso 1 1 calc R U . . .
C28 C 0.1491(4) 0.5816(3) -0.0237(3) 0.0150(13) Uani 1 1 d . . . . .
H28 H 0.198471 0.612024 -0.022559 0.018 Uiso 1 1 calc R U . . .
C29 C -0.4308(4) 0.6652(3) -0.5891(3) 0.0154(13) Uani 1 1 d . . . . .
C30 C -0.3994(4) 0.6826(3) -0.6652(3) 0.0146(13) Uani 1 1 d . . . . .
C31 C -0.3570(4) 0.6285(3) -0.6805(3) 0.0149(13) Uani 1 1 d . . . . .
H31 H -0.344783 0.581269 -0.643304 0.018 Uiso 1 1 calc R U . . .
C32 C -0.3325(4) 0.6443(4) -0.7509(3) 0.0173(14) Uani 1 1 d . . . . .
H32 H -0.301901 0.608373 -0.760697 0.021 Uiso 1 1 calc R U . . .
C33 C -0.3538(4) 0.7142(3) -0.8066(3) 0.0150(13) Uani 1 1 d . . . . .
H33 H -0.339655 0.724964 -0.854132 0.018 Uiso 1 1 calc R U . . .
C34 C -0.3964(4) 0.7671(3) -0.7905(3) 0.0143(13) Uani 1 1 d . . . . .
C35 C -0.4178(4) 0.7531(3) -0.7201(3) 0.0122(12) Uani 1 1 d . . . . .
H35 H -0.443886 0.790187 -0.710149 0.015 Uiso 1 1 calc R U . . .
C36 C -0.3531(4) 0.8912(3) -0.8822(3) 0.0134(13) Uani 1 1 d . . . . .
C37 C -0.5271(4) 0.8463(3) -0.8662(3) 0.0133(12) Uani 1 1 d . . . . .
C38 C -0.5573(4) 0.9157(3) -0.9287(3) 0.0118(12) Uani 1 1 d . . . . .
C39 C -0.4859(4) 0.9682(3) -0.9685(3) 0.0099(12) Uani 1 1 d . . . . .
C40 C -0.3845(4) 0.9577(3) -0.9481(3) 0.0109(12) Uani 1 1 d . . . . .
C41 C -0.3152(4) 1.0098(3) -0.9896(3) 0.0144(13) Uani 1 1 d . . . . .
H41 H -0.248780 1.002457 -0.976231 0.017 Uiso 1 1 calc R U . . .
C42 C -0.3438(4) 1.0730(3) -1.0511(3) 0.0149(13) Uani 1 1 d . . . . .
H42 H -0.296644 1.107720 -1.078656 0.018 Uiso 1 1 calc R U . . .
O44 O -0.4076(3) 0.3587(3) -0.2536(2) 0.0270(11) Uani 1 1 d . . . . .
H44A H -0.425234 0.313885 -0.235703 0.032 Uiso 1 1 d R U . . .
H44B H -0.354234 0.359685 -0.233123 0.032 Uiso 1 1 d R U . . .
O45 O -0.2439(4) 0.3164(3) -0.1666(3) 0.0364(13) Uani 1 1 d . . . . .
H45A H -0.222868 0.272058 -0.142872 0.044 Uiso 1 1 d R U . . .
H45B H -0.217788 0.342148 -0.149262 0.044 Uiso 1 1 d R U . . .
O46 O -0.6050(4) 0.5614(3) -0.3382(3) 0.0467(15) Uani 1 1 d . . . . .
H46A H -0.620138 0.607122 -0.355363 0.056 Uiso 1 1 d R U . . .
H46B H -0.654898 0.539522 -0.343173 0.056 Uiso 1 1 d R U . . .
O47 O -0.3466(4) 0.3239(3) -0.4811(3) 0.0497(16) Uani 1 1 d . . . . .
H47A H -0.405509 0.311072 -0.465343 0.060 Uiso 1 1 d R U . . .
H47B H -0.336099 0.315322 -0.516773 0.060 Uiso 1 1 d R U . . .
N4 N 0.4346(4) 0.1457(3) 0.5252(3) 0.0142(11) Uani 1 1 d . . . . .
C51 C 0.5223(4) 0.1913(3) 0.4859(3) 0.0157(13) Uani 1 1 d . . . . .
H51A H 0.581754 0.161046 0.499891 0.024 Uiso 1 1 calc R U . . .
H51B H 0.513432 0.210797 0.435021 0.024 Uiso 1 1 calc R U . . .
H51C H 0.528013 0.231407 0.497574 0.024 Uiso 1 1 calc R U . . .
C52 C 0.4258(5) 0.0834(4) 0.5067(4) 0.0237(15) Uani 1 1 d . . . . .
H52A H 0.484962 0.052844 0.521033 0.036 Uiso 1 1 calc R U . . .
H52B H 0.369097 0.054385 0.531402 0.036 Uiso 1 1 calc R U . . .
H52C H 0.417645 0.103059 0.455698 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3433(4) 0.1932(4) 0.5031(4) 0.0185(14) Uani 1 1 d . . . . .
H53A H 0.286565 0.164358 0.528086 0.028 Uiso 1 1 calc R U . . .
H53B H 0.349374 0.233272 0.514730 0.028 Uiso 1 1 calc R U . . .
H53C H 0.334793 0.212662 0.452176 0.028 Uiso 1 1 calc R U . . .
C54 C 0.4478(5) 0.1142(4) 0.6054(3) 0.0194(14) Uani 1 1 d . . . . .
H54A H 0.506892 0.083598 0.619417 0.029 Uiso 1 1 calc R U . . .
H54B H 0.453667 0.153894 0.617620 0.029 Uiso 1 1 calc R U . . .
H54C H 0.391083 0.085168 0.630063 0.029 Uiso 1 1 calc R U . . .
N5 N -0.2171(4) 0.1007(3) 0.1459(3) 0.0233(13) Uani 1 1 d . . . . .
C55 C -0.2844(6) 0.1444(6) 0.0837(5) 0.056(3) Uani 1 1 d . . . . .
H55A H -0.251491 0.188419 0.049996 0.085 Uiso 1 1 calc R U . . .
H55B H -0.300070 0.115046 0.060459 0.085 Uiso 1 1 calc R U . . .
H55C H -0.344669 0.157727 0.100926 0.085 Uiso 1 1 calc R U . . .
C56 C -0.2639(5) 0.0314(5) 0.2005(5) 0.041(2) Uani 1 1 d . . . . .
H56A H -0.278232 0.000377 0.178702 0.061 Uiso 1 1 calc R U . . .
H56B H -0.219029 0.005672 0.239618 0.061 Uiso 1 1 calc R U . . .
H56C H -0.324638 0.043420 0.218278 0.061 Uiso 1 1 calc R U . . .
C57 C -0.1953(5) 0.1484(4) 0.1809(4) 0.0256(16) Uani 1 1 d . . . . .
H57A H -0.165140 0.193266 0.146220 0.038 Uiso 1 1 calc R U . . .
H57B H -0.256238 0.160110 0.198736 0.038 Uiso 1 1 calc R U . . .
H57C H -0.150628 0.122362 0.220076 0.038 Uiso 1 1 calc R U . . .
C58 C -0.1217(5) 0.0815(4) 0.1186(4) 0.0274(17) Uani 1 1 d . . . . .
H58A H -0.091366 0.125983 0.083403 0.041 Uiso 1 1 calc R U . . .
H58B H -0.077149 0.055882 0.157923 0.041 Uiso 1 1 calc R U . . .
H58C H -0.135823 0.050307 0.096944 0.041 Uiso 1 1 calc R U . . .
N6 N -0.7849(4) 0.7989(4) -0.6919(4) 0.0365(16) Uani 1 1 d . . . . .
C59 C -0.8189(8) 0.8159(8) -0.7655(6) 0.088(4) Uani 1 1 d . . . . .
H59A H -0.889957 0.822551 -0.767785 0.132 Uiso 1 1 calc R U . . .
H59B H -0.788272 0.860455 -0.800493 0.132 Uiso 1 1 calc R U . . .
H59C H -0.800164 0.775781 -0.775595 0.132 Uiso 1 1 calc R U . . .
C60 C -0.6773(6) 0.7889(6) -0.6889(6) 0.063(3) Uani 1 1 d . . . . .
H60A H -0.647024 0.832077 -0.726227 0.094 Uiso 1 1 calc R U . . .
H60B H -0.654707 0.781590 -0.642886 0.094 Uiso 1 1 calc R U . . .
H60C H -0.659091 0.746507 -0.695427 0.094 Uiso 1 1 calc R U . . .
C61 C -0.8396(7) 0.7353(5) -0.6364(6) 0.062(3) Uani 1 1 d . . . . .
H61A H -0.909924 0.745794 -0.641686 0.093 Uiso 1 1 calc R U . . .
H61B H -0.824436 0.691922 -0.641991 0.093 Uiso 1 1 calc R U . . .
H61C H -0.820052 0.727005 -0.589450 0.093 Uiso 1 1 calc R U . . .
C62 C -0.8105(6) 0.8645(5) -0.6811(5) 0.045(2) Uani 1 1 d . . . . .
H62A H -0.881385 0.872128 -0.682953 0.068 Uiso 1 1 calc R U . . .
H62B H -0.787118 0.856479 -0.635126 0.068 Uiso 1 1 calc R U . . .
H62C H -0.779384 0.907342 -0.718398 0.068 Uiso 1 1 calc R U . . .
N7 N 0.5581(4) 0.4585(3) -0.1323(3) 0.0179(12) Uani 1 1 d . . . . .
C63 C 0.6573(5) 0.4792(4) -0.1705(4) 0.0277(17) Uani 1 1 d . . . . .
H63A H 0.709629 0.457949 -0.136106 0.042 Uiso 1 1 calc R U . . .
H63B H 0.662975 0.460780 -0.205173 0.042 Uiso 1 1 calc R U . . .
H63C H 0.662580 0.532034 -0.194509 0.042 Uiso 1 1 calc R U . . .
C64 C 0.5496(6) 0.4874(4) -0.0781(4) 0.0295(17) Uani 1 1 d . . . . .
H64A H 0.601537 0.465672 -0.043420 0.044 Uiso 1 1 calc R U . . .
H64B H 0.555846 0.540178 -0.102100 0.044 Uiso 1 1 calc R U . . .
H64C H 0.485979 0.474798 -0.054002 0.044 Uiso 1 1 calc R U . . .
C65 C 0.5474(5) 0.3762(4) -0.0951(4) 0.0274(17) Uani 1 1 d . . . . .
H65A H 0.598748 0.354002 -0.060096 0.041 Uiso 1 1 calc R U . . .
H65B H 0.483383 0.363937 -0.071552 0.041 Uiso 1 1 calc R U . . .
H65C H 0.553053 0.357827 -0.129860 0.041 Uiso 1 1 calc R U . . .
C66 C 0.4777(5) 0.4919(4) -0.1864(4) 0.0254(16) Uani 1 1 d . . . . .
H66A H 0.483843 0.544648 -0.210665 0.038 Uiso 1 1 calc R U . . .
H66B H 0.483658 0.473145 -0.220887 0.038 Uiso 1 1 calc R U . . .
H66C H 0.413988 0.479255 -0.162578 0.038 Uiso 1 1 calc R U . . .
N8 N 0.7952(4) 0.2887(3) 0.3160(3) 0.0256(13) Uani 1 1 d . . . . .
O71 O 0.7010(4) 0.2991(3) 0.4019(3) 0.0354(13) Uani 1 1 d . . . . .
C71 C 0.7804(5) 0.2837(4) 0.3808(4) 0.0284(17) Uani 1 1 d . . . . .
H71 H 0.833464 0.267634 0.412427 0.034 Uiso 1 1 calc R U . . .
C72 C 0.7139(6) 0.3152(5) 0.2634(5) 0.049(2) Uani 1 1 d . . . . .
H72A H 0.736666 0.315457 0.219499 0.073 Uiso 1 1 calc R U . . .
H72B H 0.658201 0.283017 0.282591 0.073 Uiso 1 1 calc R U . . .
H72C H 0.693919 0.364439 0.253968 0.073 Uiso 1 1 calc R U . . .
C73 C 0.8894(6) 0.2729(5) 0.2923(5) 0.043(2) Uani 1 1 d . . . . .
H73A H 0.883954 0.279786 0.243971 0.065 Uiso 1 1 calc R U . . .
H73B H 0.938302 0.305599 0.293610 0.065 Uiso 1 1 calc R U . . .
H73C H 0.909089 0.222603 0.323371 0.065 Uiso 1 1 calc R U . . .
N9 N 0.0144(4) 1.1683(3) -1.0820(3) 0.0224(13) Uani 1 1 d . . . . .
O72 O -0.1544(4) 1.1774(3) -1.0721(3) 0.0375(14) Uani 1 1 d . . . . .
C74 C -0.0705(5) 1.2015(4) -1.0768(4) 0.0285(17) Uani 1 1 d . . . . .
H74 H -0.065448 1.246881 -1.076838 0.034 Uiso 1 1 calc R U . . .
C75 C 0.1100(5) 1.2036(4) -1.0904(4) 0.0292(17) Uani 1 1 d . . . . .
H75A H 0.162281 1.171843 -1.093141 0.044 Uiso 1 1 calc R U . . .
H75B H 0.110110 1.249774 -1.133662 0.044 Uiso 1 1 calc R U . . .
H75C H 0.120547 1.212358 -1.049816 0.044 Uiso 1 1 calc R U . . .
C76 C 0.0138(5) 1.0974(4) -1.0815(4) 0.0285(17) Uani 1 1 d . . . . .
H76A H 0.080915 1.082169 -1.085676 0.043 Uiso 1 1 calc R U . . .
H76B H -0.015658 1.061667 -1.037309 0.043 Uiso 1 1 calc R U . . .
H76C H -0.024164 1.101240 -1.121333 0.043 Uiso 1 1 calc R U . . .
N10 N -0.0588(4) 0.4130(3) -0.6020(3) 0.0294(14) Uani 1 1 d . . . . .
O73 O -0.2069(3) 0.4763(3) -0.6297(3) 0.0291(12) Uani 1 1 d . . . . .
C77 C -0.1366(5) 0.4443(4) -0.6438(4) 0.0256(16) Uani 1 1 d . . . . .
H77 H -0.138473 0.442027 -0.687078 0.031 Uiso 1 1 calc R U . . .
C78 C -0.0456(6) 0.4134(5) -0.5330(4) 0.045(2) Uani 1 1 d . . . . .
H78A H 0.015315 0.387817 -0.511752 0.067 Uiso 1 1 calc R U . . .
H78B H -0.043064 0.463571 -0.540744 0.067 Uiso 1 1 calc R U . . .
H78C H -0.100571 0.389185 -0.501420 0.067 Uiso 1 1 calc R U . . .
C79 C 0.0189(5) 0.3747(4) -0.6238(4) 0.0361(19) Uani 1 1 d . . . . .
H79A H 0.069465 0.355311 -0.587827 0.054 Uiso 1 1 calc R U . . .
H79B H -0.010057 0.334877 -0.628857 0.054 Uiso 1 1 calc R U . . .
H79C H 0.048007 0.408936 -0.668904 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.619(4) . ?
Si1 O3 1.626(4) . ?
Si1 O4 1.629(4) . ?
Si1 O1 1.637(4) . ?
W1 O13 1.718(4) . ?
W1 O20 1.894(4) . ?
W1 O14 1.905(4) . ?
W1 O8 1.912(4) . ?
W1 O6 1.924(4) . ?
W1 O3 2.324(4) . ?
W2 O22 1.701(4) . ?
W2 O14 1.906(4) . ?
W2 O26 1.912(4) . ?
W2 O5 1.914(4) . ?
W2 O21 1.917(4) . ?
W2 O4 2.356(4) . ?
W3 O38 1.708(4) . ?
W3 O18 1.899(4) . ?
W3 O7 1.910(4) . ?
W3 O25 1.913(4) . ?
W3 O8 1.936(4) . ?
W3 O3 2.357(4) . ?
W4 O37 1.707(4) . ?
W4 O5 1.896(4) . ?
W4 O27 1.900(4) . ?
W4 O20 1.919(4) . ?
W4 O9 1.931(4) . ?
W4 O1 2.341(4) . ?
W5 O35 1.707(4) . ?
W5 O28 1.906(4) . ?
W5 O29 1.910(4) . ?
W5 O19 1.921(4) . ?
W5 O26 1.925(4) . ?
W5 O4 2.336(4) . ?
W6 O33 1.704(4) . ?
W6 O19 1.895(4) . ?
W6 O16 1.910(4) . ?
W6 O6 1.918(4) . ?
W6 O25 1.929(4) . ?
W6 O3 2.351(4) . ?
W7 O11 1.709(4) . ?
W7 O36 1.902(4) . ?
W7 O10 1.909(4) . ?
W7 O18 1.916(4) . ?
W7 O30 1.928(4) . ?
W7 O2 2.332(4) . ?
W8 O40 1.711(4) . ?
W8 O12 1.893(4) . ?
W8 O23 1.908(4) . ?
W8 O21 1.911(4) . ?
W8 O29 1.923(4) . ?
W8 O4 2.323(4) . ?
W9 O34 1.711(4) . ?
W9 O30 1.907(4) . ?
W9 O16 1.910(4) . ?
W9 O28 1.918(4) . ?
W9 O31 1.922(4) . ?
W9 O2 2.354(4) . ?
W10 O32 1.703(4) . ?
W10 O9 1.906(4) . ?
W10 O36 1.913(4) . ?
W10 O7 1.917(4) . ?
W10 O39 1.934(4) . ?
W10 O1 2.344(4) . ?
W11 O15 1.701(4) . ?
W11 O23 1.903(4) . ?
W11 O31 1.915(4) . ?
W11 O17 1.919(4) . ?
W11 O10 1.930(4) . ?
W11 O2 2.353(4) . ?
W12 O24 1.698(4) . ?
W12 O17 1.895(4) . ?
W12 O39 1.908(4) . ?
W12 O27 1.926(4) . ?
W12 O12 1.928(4) . ?
W12 O1 2.328(4) . ?
Yb1 O43 2.262(4) . ?
Yb1 O41 2.278(4) . ?
Yb1 O59 2.278(4) . ?
Yb1 O42 2.313(4) . ?
Yb1 O51 2.320(4) . ?
Yb1 O56 2.347(4) . ?
Yb1 O52 2.389(4) . ?
Yb1 O55 2.394(4) . ?
Yb1 C1 2.689(6) . ?
Yb1 C15 2.728(6) . ?
N1 C9 1.404(7) . ?
N1 C8 1.408(7) . ?
N1 C6 1.432(8) . ?
N2 C22 1.399(8) . ?
N2 C23 1.399(8) . ?
N2 C20 1.453(8) . ?
N3 C36 1.400(7) . ?
N3 C37 1.402(7) . ?
N3 C34 1.446(7) . ?
O51 C1 1.271(7) . ?
O52 C1 1.261(7) . ?
O53 C8 1.215(7) . ?
O54 C9 1.214(7) . ?
O55 C15 1.256(7) . ?
O56 C15 1.266(8) . ?
O57 C22 1.214(7) . ?
O58 C23 1.219(7) . ?
O59 C29 1.284(7) . ?
O60 C29 1.226(7) . ?
O61 C36 1.207(7) . ?
O62 C37 1.211(7) . ?
C1 C2 1.499(8) . ?
C2 C7 1.378(9) . ?
C2 C3 1.394(9) . ?
C3 C4 1.400(8) . ?
C4 C5 1.385(9) . ?
C5 C6 1.389(8) . ?
C6 C7 1.378(8) . ?
C8 C12 1.475(9) . ?
C9 C10 1.487(9) . ?
C10 C14 1.394(8) 2_574 ?
C10 C11 1.401(8) . ?
C11 C11 1.406(12) 2_574 ?
C11 C12 1.413(8) . ?
C12 C13 1.378(8) . ?
C13 C14 1.382(8) . ?
C15 C16 1.486(9) . ?
C16 C21 1.392(9) . ?
C16 C17 1.402(9) . ?
C17 C18 1.374(10) . ?
C18 C19 1.376(10) . ?
C19 C20 1.389(9) . ?
C20 C21 1.365(9) . ?
C22 C26 1.493(9) . ?
C23 C24 1.474(9) . ?
C24 C28 1.393(8) 2_565 ?
C24 C25 1.402(9) . ?
C25 C26 1.401(8) . ?
C25 C25 1.412(12) 2_565 ?
C26 C27 1.373(9) . ?
C27 C28 1.401(9) . ?
C29 C30 1.516(9) . ?
C30 C35 1.385(8) . ?
C30 C31 1.386(8) . ?
C31 C32 1.389(8) . ?
C32 C33 1.390(8) . ?
C33 C34 1.378(8) . ?
C34 C35 1.389(8) . ?
C36 C40 1.480(8) . ?
C37 C38 1.472(8) . ?
C38 C42 1.386(8) 2_473 ?
C38 C39 1.398(8) . ?
C39 C39 1.409(10) 2_473 ?
C39 C40 1.419(8) . ?
C40 C41 1.384(8) . ?
C41 C42 1.391(8) . ?
N4 C53 1.484(7) . ?
N4 C51 1.496(7) . ?
N4 C52 1.498(8) . ?
N4 C54 1.509(8) . ?
N5 C56 1.491(9) . ?
N5 C57 1.501(9) . ?
N5 C55 1.500(9) . ?
N5 C58 1.505(8) . ?
N6 C60 1.453(10) . ?
N6 C61 1.481(11) . ?
N6 C62 1.485(10) . ?
N6 C59 1.497(12) . ?
N7 C66 1.491(8) . ?
N7 C65 1.498(8) . ?
N7 C64 1.503(9) . ?
N7 C63 1.503(8) . ?
N8 C71 1.324(9) . ?
N8 C73 1.429(9) . ?
N8 C72 1.476(10) . ?
O71 C71 1.231(8) . ?
N9 C74 1.335(8) . ?
N9 C76 1.440(9) . ?
N9 C75 1.458(8) . ?
O72 C74 1.226(8) . ?
N10 C77 1.327(9) . ?
N10 C78 1.464(10) . ?
N10 C79 1.470(9) . ?
O73 C77 1.238(8) . ?

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
_geom_angle_publ_flag
O2 Si1 O3 109.4(2) . . ?
O2 Si1 O4 109.4(2) . . ?
O3 Si1 O4 109.2(2) . . ?
O2 Si1 O1 109.6(2) . . ?
O3 Si1 O1 109.6(2) . . ?
O4 Si1 O1 109.50(19) . . ?
O13 W1 O20 101.50(18) . . ?
O13 W1 O14 101.38(18) . . ?
O20 W1 O14 86.45(16) . . ?
O13 W1 O8 99.46(18) . . ?
O20 W1 O8 89.33(16) . . ?
O14 W1 O8 159.16(17) . . ?
O13 W1 O6 100.06(18) . . ?
O20 W1 O6 158.43(17) . . ?
O14 W1 O6 88.77(15) . . ?
O8 W1 O6 87.70(16) . . ?
O13 W1 O3 171.31(16) . . ?
O20 W1 O3 84.85(15) . . ?
O14 W1 O3 84.81(15) . . ?
O8 W1 O3 74.48(15) . . ?
O6 W1 O3 73.77(15) . . ?
O22 W2 O14 101.72(18) . . ?
O22 W2 O26 100.70(18) . . ?
O14 W2 O26 88.95(16) . . ?
O22 W2 O5 102.32(17) . . ?
O14 W2 O5 85.44(16) . . ?
O26 W2 O5 156.96(16) . . ?
O22 W2 O21 101.01(18) . . ?
O14 W2 O21 157.22(16) . . ?
O26 W2 O21 88.34(17) . . ?
O5 W2 O21 88.27(17) . . ?
O22 W2 O4 171.76(16) . . ?
O14 W2 O4 84.17(15) . . ?
O26 W2 O4 73.45(14) . . ?
O5 W2 O4 83.75(14) . . ?
O21 W2 O4 73.37(14) . . ?
O38 W3 O18 102.07(19) . . ?
O38 W3 O7 101.74(18) . . ?
O18 W3 O7 85.90(17) . . ?
O38 W3 O25 100.28(18) . . ?
O18 W3 O25 89.02(17) . . ?
O7 W3 O25 157.98(16) . . ?
O38 W3 O8 100.75(19) . . ?
O18 W3 O8 157.14(16) . . ?
O7 W3 O8 88.23(16) . . ?
O25 W3 O8 88.20(17) . . ?
O38 W3 O3 171.06(18) . . ?
O18 W3 O3 84.20(15) . . ?
O7 W3 O3 84.95(14) . . ?
O25 W3 O3 73.22(14) . . ?
O8 W3 O3 73.28(15) . . ?
O37 W4 O5 101.83(18) . . ?
O37 W4 O27 101.53(18) . . ?
O5 W4 O27 90.10(17) . . ?
O37 W4 O20 101.31(19) . . ?
O5 W4 O20 85.87(16) . . ?
O27 W4 O20 157.16(16) . . ?
O37 W4 O9 100.13(18) . . ?
O5 W4 O9 157.91(16) . . ?
O27 W4 O9 87.84(17) . . ?
O20 W4 O9 87.54(16) . . ?
O37 W4 O1 171.78(17) . . ?
O5 W4 O1 84.88(15) . . ?
O27 W4 O1 73.47(14) . . ?
O20 W4 O1 83.77(15) . . ?
O9 W4 O1 73.44(15) . . ?
O35 W5 O28 101.77(18) . . ?
O35 W5 O29 100.69(19) . . ?
O28 W5 O29 89.92(17) . . ?
O35 W5 O19 101.14(18) . . ?
O28 W5 O19 85.32(17) . . ?
O29 W5 O19 158.17(16) . . ?
O35 W5 O26 99.94(18) . . ?
O28 W5 O26 158.14(16) . . ?
O29 W5 O26 88.52(17) . . ?
O19 W5 O26 88.07(16) . . ?
O35 W5 O4 171.33(15) . . ?
O28 W5 O4 84.96(15) . . ?
O29 W5 O4 73.62(15) . . ?
O19 W5 O4 84.74(15) . . ?
O26 W5 O4 73.69(14) . . ?
O33 W6 O19 102.18(18) . . ?
O33 W6 O16 101.71(18) . . ?
O19 W6 O16 86.14(17) . . ?
O33 W6 O6 100.69(18) . . ?
O19 W6 O6 89.86(17) . . ?
O16 W6 O6 157.59(16) . . ?
O33 W6 O25 100.19(18) . . ?
O19 W6 O25 157.59(16) . . ?
O16 W6 O25 87.89(17) . . ?
O6 W6 O25 87.48(16) . . ?
O33 W6 O3 170.87(18) . . ?
O19 W6 O3 84.82(14) . . ?
O16 W6 O3 84.45(15) . . ?
O6 W6 O3 73.23(15) . . ?
O25 W6 O3 73.10(14) . . ?
O11 W7 O36 101.47(18) . . ?
O11 W7 O10 100.83(19) . . ?
O36 W7 O10 90.28(17) . . ?
O11 W7 O18 100.80(18) . . ?
O36 W7 O18 85.81(17) . . ?
O10 W7 O18 158.36(16) . . ?
O11 W7 O30 100.27(17) . . ?
O36 W7 O30 158.17(16) . . ?
O10 W7 O30 87.55(17) . . ?
O18 W7 O30 88.25(17) . . ?
O11 W7 O2 171.90(17) . . ?
O36 W7 O2 85.06(15) . . ?
O10 W7 O2 74.14(15) . . ?
O18 W7 O2 84.32(15) . . ?
O30 W7 O2 73.45(14) . . ?
O40 W8 O12 101.27(18) . . ?
O40 W8 O23 100.64(19) . . ?
O12 W8 O23 86.29(17) . . ?
O40 W8 O21 100.68(19) . . ?
O12 W8 O21 90.20(16) . . ?
O23 W8 O21 158.66(17) . . ?
O40 W8 O29 99.83(18) . . ?
O12 W8 O29 158.78(16) . . ?
O23 W8 O29 87.67(17) . . ?
O21 W8 O29 88.07(17) . . ?
O40 W8 O4 171.70(17) . . ?
O12 W8 O4 85.48(15) . . ?
O23 W8 O4 84.48(15) . . ?
O21 W8 O4 74.26(15) . . ?
O29 W8 O4 73.70(15) . . ?
O34 W9 O30 100.97(17) . . ?
O34 W9 O16 102.40(19) . . ?
O30 W9 O16 89.75(17) . . ?
O34 W9 O28 102.12(17) . . ?
O30 W9 O28 156.91(16) . . ?
O16 W9 O28 85.14(17) . . ?
O34 W9 O31 99.94(19) . . ?
O30 W9 O31 88.27(17) . . ?
O16 W9 O31 157.54(16) . . ?
O28 W9 O31 87.97(17) . . ?
O34 W9 O2 171.29(17) . . ?
O30 W9 O2 73.28(14) . . ?
O16 W9 O2 84.34(15) . . ?
O28 W9 O2 83.80(14) . . ?
O31 W9 O2 73.67(15) . . ?
O32 W10 O9 101.11(18) . . ?
O32 W10 O36 101.77(18) . . ?
O9 W10 O36 157.12(16) . . ?
O32 W10 O7 100.81(18) . . ?
O9 W10 O7 90.34(17) . . ?
O36 W10 O7 85.28(17) . . ?
O32 W10 O39 100.41(19) . . ?
O9 W10 O39 88.38(17) . . ?
O36 W10 O39 87.64(17) . . ?
O7 W10 O39 158.59(16) . . ?
O32 W10 O1 171.97(16) . . ?
O9 W10 O1 73.81(15) . . ?
O36 W10 O1 83.46(15) . . ?
O7 W10 O1 85.59(15) . . ?
O39 W10 O1 73.53(15) . . ?
O15 W11 O23 101.47(19) . . ?
O15 W11 O31 100.24(19) . . ?
O23 W11 O31 89.52(16) . . ?
O15 W11 O17 102.39(18) . . ?
O23 W11 O17 85.35(16) . . ?
O31 W11 O17 157.36(18) . . ?
O15 W11 O10 101.14(19) . . ?
O23 W11 O10 157.31(18) . . ?
O31 W11 O10 88.32(16) . . ?
O17 W11 O10 87.99(16) . . ?
O15 W11 O2 171.73(16) . . ?
O23 W11 O2 84.42(16) . . ?
O31 W11 O2 73.81(15) . . ?
O17 W11 O2 83.74(15) . . ?
O10 W11 O2 73.30(15) . . ?
O24 W12 O17 101.45(19) . . ?
O24 W12 O39 100.52(18) . . ?
O17 W12 O39 90.55(16) . . ?
O24 W12 O27 100.85(18) . . ?
O17 W12 O27 157.48(16) . . ?
O39 W12 O27 88.42(17) . . ?
O24 W12 O12 101.00(18) . . ?
O17 W12 O12 85.07(17) . . ?
O39 W12 O12 158.48(16) . . ?
O27 W12 O12 87.68(16) . . ?
O24 W12 O1 172.15(17) . . ?
O17 W12 O1 84.70(15) . . ?
O39 W12 O1 74.35(15) . . ?
O27 W12 O1 73.36(15) . . ?
O12 W12 O1 84.26(15) . . ?
Si1 O1 W12 124.5(2) . . ?
Si1 O1 W4 124.0(2) . . ?
W12 O1 W4 91.43(13) . . ?
Si1 O1 W10 124.5(2) . . ?
W12 O1 W10 91.30(13) . . ?
W4 O1 W10 91.24(13) . . ?
Si1 O2 W7 124.2(2) . . ?
Si1 O2 W11 124.2(2) . . ?
W7 O2 W11 91.21(14) . . ?
Si1 O2 W9 125.0(2) . . ?
W7 O2 W9 91.34(13) . . ?
W11 O2 W9 90.79(14) . . ?
Si1 O3 W1 124.31(19) . . ?
Si1 O3 W6 124.3(2) . . ?
W1 O3 W6 91.57(14) . . ?
Si1 O3 W3 124.2(2) . . ?
W1 O3 W3 91.31(14) . . ?
W6 O3 W3 91.28(12) . . ?
Si1 O4 W8 124.2(2) . . ?
Si1 O4 W5 124.47(19) . . ?
W8 O4 W5 91.51(13) . . ?
Si1 O4 W2 124.5(2) . . ?
W8 O4 W2 91.01(12) . . ?
W5 O4 W2 91.16(13) . . ?
W4 O5 W2 152.5(2) . . ?
W6 O6 W1 121.4(2) . . ?
W3 O7 W10 151.3(2) . . ?
W1 O8 W3 120.9(2) . . ?
W10 O9 W4 121.5(2) . . ?
W7 O10 W11 121.4(2) . . ?
W8 O12 W12 151.2(2) . . ?
W1 O14 W2 151.5(2) . . ?
W9 O16 W6 151.7(2) . . ?
W12 O17 W11 152.8(2) . . ?
W3 O18 W7 151.5(2) . . ?
W6 O19 W5 151.3(2) . . ?
W1 O20 W4 151.1(2) . . ?
W8 O21 W2 121.36(19) . . ?
W11 O23 W8 151.4(2) . . ?
W3 O25 W6 122.38(19) . . ?
W2 O26 W5 121.7(2) . . ?
W4 O27 W12 121.73(18) . . ?
W5 O28 W9 152.3(2) . . ?
W5 O29 W8 121.1(2) . . ?
W9 O30 W7 121.92(19) . . ?
W11 O31 W9 121.7(2) . . ?
W7 O36 W10 152.2(2) . . ?
W12 O39 W10 120.8(2) . . ?
O43 Yb1 O41 75.61(16) . . ?
O43 Yb1 O59 90.49(16) . . ?
O41 Yb1 O59 79.54(15) . . ?
O43 Yb1 O42 77.44(17) . . ?
O41 Yb1 O42 144.48(16) . . ?
O59 Yb1 O42 77.98(16) . . ?
O43 Yb1 O51 153.29(16) . . ?
O41 Yb1 O51 131.07(15) . . ?
O59 Yb1 O51 93.32(16) . . ?
O42 Yb1 O51 77.53(16) . . ?
O43 Yb1 O56 99.14(18) . . ?
O41 Yb1 O56 77.50(16) . . ?
O59 Yb1 O56 151.94(15) . . ?
O42 Yb1 O56 129.76(16) . . ?
O51 Yb1 O56 89.75(17) . . ?
O43 Yb1 O52 150.21(16) . . ?
O41 Yb1 O52 75.43(15) . . ?
O59 Yb1 O52 77.55(15) . . ?
O42 Yb1 O52 125.10(16) . . ?
O51 Yb1 O52 55.87(15) . . ?
O56 Yb1 O52 81.23(16) . . ?
O43 Yb1 O55 82.74(16) . . ?
O41 Yb1 O55 123.15(15) . . ?
O59 Yb1 O55 153.14(14) . . ?
O42 Yb1 O55 75.18(16) . . ?
O51 Yb1 O55 81.98(16) . . ?
O56 Yb1 O55 54.85(15) . . ?
O52 Yb1 O55 119.46(15) . . ?
O43 Yb1 C1 172.54(18) . . ?
O41 Yb1 C1 103.39(17) . . ?
O59 Yb1 C1 82.07(17) . . ?
O42 Yb1 C1 100.34(17) . . ?
O51 Yb1 C1 28.19(17) . . ?
O56 Yb1 C1 87.76(18) . . ?
O52 Yb1 C1 27.97(16) . . ?
O55 Yb1 C1 103.68(17) . . ?
O43 Yb1 C15 93.13(18) . . ?
O41 Yb1 C15 102.00(17) . . ?
O59 Yb1 C15 176.32(17) . . ?
O42 Yb1 C15 102.16(18) . . ?
O51 Yb1 C15 83.15(17) . . ?
O56 Yb1 C15 27.61(17) . . ?
O52 Yb1 C15 99.54(17) . . ?
O55 Yb1 C15 27.40(16) . . ?
C1 Yb1 C15 94.30(18) . . ?
C9 N1 C8 125.3(5) . . ?
C9 N1 C6 115.9(5) . . ?
C8 N1 C6 118.1(5) . . ?
C22 N2 C23 125.2(5) . . ?
C22 N2 C20 117.1(5) . . ?
C23 N2 C20 117.2(5) . . ?
C36 N3 C37 125.7(5) . . ?
C36 N3 C34 118.4(5) . . ?
C37 N3 C34 115.9(5) . . ?
C1 O51 Yb1 92.2(4) . . ?
C1 O52 Yb1 89.4(3) . . ?
C15 O55 Yb1 91.3(4) . . ?
C15 O56 Yb1 93.2(4) . . ?
C29 O59 Yb1 131.7(4) . . ?
O52 C1 O51 121.3(5) . . ?
O52 C1 C2 120.7(6) . . ?
O51 C1 C2 117.9(6) . . ?
O52 C1 Yb1 62.7(3) . . ?
O51 C1 Yb1 59.6(3) . . ?
C2 C1 Yb1 167.2(4) . . ?
C7 C2 C3 120.3(6) . . ?
C7 C2 C1 120.1(6) . . ?
C3 C2 C1 119.4(6) . . ?
C2 C3 C4 119.9(6) . . ?
C5 C4 C3 119.2(6) . . ?
C4 C5 C6 120.2(6) . . ?
C7 C6 C5 120.7(6) . . ?
C7 C6 N1 119.1(6) . . ?
C5 C6 N1 120.1(5) . . ?
C2 C7 C6 119.7(6) . . ?
O53 C8 N1 120.6(6) . . ?
O53 C8 C12 122.9(6) . . ?
N1 C8 C12 116.5(5) . . ?
O54 C9 N1 119.8(6) . . ?
O54 C9 C10 123.8(5) . . ?
N1 C9 C10 116.4(5) . . ?
C14 C10 C11 121.4(6) 2_574 . ?
C14 C10 C9 118.8(5) 2_574 . ?
C11 C10 C9 119.7(5) . . ?
C10 C11 C11 118.8(7) . 2_574 ?
C10 C11 C12 121.9(6) . . ?
C11 C11 C12 119.2(7) 2_574 . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 C8 119.9(5) . . ?
C11 C12 C8 119.8(6) . . ?
C12 C13 C14 121.2(6) . . ?
C13 C14 C10 119.0(6) . 2_574 ?
O55 C15 O56 120.0(6) . . ?
O55 C15 C16 120.4(6) . . ?
O56 C15 C16 119.6(6) . . ?
O55 C15 Yb1 61.3(3) . . ?
O56 C15 Yb1 59.2(3) . . ?
C16 C15 Yb1 171.4(4) . . ?
C21 C16 C17 118.8(6) . . ?
C21 C16 C15 121.0(5) . . ?
C17 C16 C15 120.1(6) . . ?
C18 C17 C16 120.1(7) . . ?
C17 C18 C19 121.1(6) . . ?
C18 C19 C20 118.5(6) . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 N2 120.1(5) . . ?
C19 C20 N2 118.2(6) . . ?
C20 C21 C16 119.9(5) . . ?
O57 C22 N2 121.2(6) . . ?
O57 C22 C26 122.1(6) . . ?
N2 C22 C26 116.7(5) . . ?
O58 C23 N2 120.2(6) . . ?
O58 C23 C24 123.2(6) . . ?
N2 C23 C24 116.6(5) . . ?
C28 C24 C25 120.9(6) 2_565 . ?
C28 C24 C23 118.7(6) 2_565 . ?
C25 C24 C23 120.4(5) . . ?
C26 C25 C24 121.6(6) . . ?
C26 C25 C25 119.0(7) . 2_565 ?
C24 C25 C25 119.3(7) . 2_565 ?
C27 C26 C25 121.0(6) . . ?
C27 C26 C22 119.7(6) . . ?
C25 C26 C22 119.3(6) . . ?
C26 C27 C28 120.7(6) . . ?
C24 C28 C27 119.1(6) 2_565 . ?
O60 C29 O59 124.8(6) . . ?
O60 C29 C30 119.0(5) . . ?
O59 C29 C30 116.1(5) . . ?
C35 C30 C31 120.3(6) . . ?
C35 C30 C29 118.7(5) . . ?
C31 C30 C29 121.0(5) . . ?
C30 C31 C32 120.4(5) . . ?
C31 C32 C33 119.7(6) . . ?
C34 C33 C32 119.0(6) . . ?
C33 C34 C35 122.1(5) . . ?
C33 C34 N3 119.0(5) . . ?
C35 C34 N3 118.8(5) . . ?
C30 C35 C34 118.5(6) . . ?
O61 C36 N3 120.9(5) . . ?
O61 C36 C40 123.4(5) . . ?
N3 C36 C40 115.7(5) . . ?
O62 C37 N3 120.4(5) . . ?
O62 C37 C38 122.9(5) . . ?
N3 C37 C38 116.7(5) . . ?
C42 C38 C39 120.8(5) 2_473 . ?
C42 C38 C37 119.2(5) 2_473 . ?
C39 C38 C37 120.0(5) . . ?
C38 C39 C39 119.6(7) . 2_473 ?
C38 C39 C40 121.3(5) . . ?
C39 C39 C40 119.0(7) 2_473 . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 C36 120.1(5) . . ?
C39 C40 C36 120.0(5) . . ?
C40 C41 C42 120.8(5) . . ?
C38 C42 C41 119.8(6) 2_473 . ?
C53 N4 C51 108.9(5) . . ?
C53 N4 C52 109.7(5) . . ?
C51 N4 C52 109.3(5) . . ?
C53 N4 C54 109.8(5) . . ?
C51 N4 C54 110.1(5) . . ?
C52 N4 C54 109.0(5) . . ?
C56 N5 C57 108.7(6) . . ?
C56 N5 C55 112.2(7) . . ?
C57 N5 C55 107.6(6) . . ?
C56 N5 C58 109.2(5) . . ?
C57 N5 C58 109.7(5) . . ?
C55 N5 C58 109.4(6) . . ?
C60 N6 C61 114.2(8) . . ?
C60 N6 C62 108.0(7) . . ?
C61 N6 C62 107.6(6) . . ?
C60 N6 C59 109.2(7) . . ?
C61 N6 C59 110.5(8) . . ?
C62 N6 C59 107.0(8) . . ?
C66 N7 C65 108.7(5) . . ?
C66 N7 C64 109.9(5) . . ?
C65 N7 C64 109.7(5) . . ?
C66 N7 C63 108.8(5) . . ?
C65 N7 C63 110.6(5) . . ?
C64 N7 C63 109.2(6) . . ?
C71 N8 C73 122.9(7) . . ?
C71 N8 C72 120.0(6) . . ?
C73 N8 C72 117.1(7) . . ?
O71 C71 N8 124.2(7) . . ?
C74 N9 C76 120.9(6) . . ?
C74 N9 C75 121.1(6) . . ?
C76 N9 C75 117.9(5) . . ?
O72 C74 N9 125.8(7) . . ?
C77 N10 C78 123.1(6) . . ?
C77 N10 C79 120.0(6) . . ?
C78 N10 C79 116.8(6) . . ?
O73 C77 N10 125.1(7) . . ?

_refine_diff_density_max         2.307
_refine_diff_density_min         -2.706
_refine_diff_density_rms         0.303

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Tm
_database_code_depnum_ccdc_archive 'CCDC 1976083'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yuan Wu'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H101 N10 O62 Si Tm W12'
_chemical_formula_sum            'C67 H101 N10 O62 Si Tm W12'
_chemical_formula_weight         4441.79

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4310(3)
_cell_length_b                   20.3758(6)
_cell_length_c                   20.9395(6)
_cell_angle_alpha                62.537(3)
_cell_angle_beta                 88.452(2)
_cell_angle_gamma                88.299(2)
_cell_volume                     5081.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(19)
_cell_measurement_reflns_used    20432
_cell_measurement_theta_min      3.5390
_cell_measurement_theta_max      29.9930

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.903
_exptl_crystal_F_000             4080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    14.501
_shelx_estimated_absorpt_T_min   0.254
_shelx_estimated_absorpt_T_max   0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(19)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            42547
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17866
_reflns_number_gt                15541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17866
_refine_ls_number_parameters     1378
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.20523(11) 0.81470(9) 0.30736(9) 0.0064(4) Uani 1 1 d . . . . .
W1 W 0.10358(2) 0.71521(2) 0.22638(2) 0.01042(7) Uani 1 1 d . . . . .
W2 W 0.33016(2) 0.82526(2) 0.15190(2) 0.01081(7) Uani 1 1 d . . . . .
W3 W -0.02005(2) 0.86661(2) 0.21168(2) 0.01115(7) Uani 1 1 d . . . . .
W4 W 0.20816(2) 0.97585(2) 0.14076(2) 0.01208(7) Uani 1 1 d . . . . .
W5 W 0.33899(2) 0.65514(2) 0.32622(2) 0.01128(7) Uani 1 1 d . . . . .
W6 W -0.01535(2) 0.71192(2) 0.37035(2) 0.01124(7) Uani 1 1 d . . . . .
W7 W 0.41950(2) 0.91892(2) 0.23236(2) 0.01198(7) Uani 1 1 d . . . . .
W8 W 0.08632(2) 0.81665(2) 0.45770(2) 0.01188(7) Uani 1 1 d . . . . .
W9 W 0.07657(2) 0.97172(2) 0.30067(2) 0.01192(7) Uani 1 1 d . . . . .
W10 W 0.42509(2) 0.74950(2) 0.40735(2) 0.01234(7) Uani 1 1 d . . . . .
W11 W 0.22010(2) 0.64931(2) 0.47129(2) 0.01231(7) Uani 1 1 d . . . . .
W12 W 0.29054(2) 0.91792(2) 0.39074(2) 0.01256(7) Uani 1 1 d . . . . .
O1 O 0.2724(3) 0.7430(2) 0.3594(2) 0.0101(10) Uani 1 1 d . . . . .
O2 O 0.1050(3) 0.7870(2) 0.2861(2) 0.0104(10) Uani 1 1 d . . . . .
O3 O 0.1756(3) 0.8622(2) 0.3491(2) 0.0111(10) Uani 1 1 d . . . . .
O4 O 0.2680(3) 0.8656(2) 0.2349(2) 0.0115(10) Uani 1 1 d . . . . .
O5 O 0.2029(3) 0.7808(2) 0.1663(2) 0.0133(10) Uani 1 1 d . . . . .
O6 O 0.0834(3) 0.6634(3) 0.1828(3) 0.0176(11) Uani 1 1 d . . . . .
O7 O 0.0064(3) 0.7935(2) 0.1798(2) 0.0122(10) Uani 1 1 d . . . . .
O8 O 0.0104(3) 0.6706(2) 0.3056(2) 0.0096(10) Uani 1 1 d . . . . .
O9 O 0.2078(3) 0.6613(2) 0.2888(2) 0.0130(10) Uani 1 1 d . . . . .
O10 O 0.3672(3) 0.7382(2) 0.2363(2) 0.0099(10) Uani 1 1 d . . . . .
O11 O 0.3812(3) 0.8086(3) 0.0847(3) 0.0152(11) Uani 1 1 d . . . . .
O12 O 0.2666(3) 0.9192(2) 0.0969(2) 0.0121(10) Uani 1 1 d . . . . .
O13 O 0.4365(3) 0.8756(2) 0.1689(2) 0.0115(10) Uani 1 1 d . . . . .
O14 O 0.0871(3) 0.9228(2) 0.1539(2) 0.0130(10) Uani 1 1 d . . . . .
O15 O -0.0028(3) 0.9195(2) 0.2660(2) 0.0143(11) Uani 1 1 d . . . . .
O16 O -0.1200(3) 0.9118(3) 0.1609(3) 0.0177(11) Uani 1 1 d . . . . .
O17 O -0.0862(3) 0.7910(2) 0.2951(2) 0.0139(11) Uani 1 1 d . . . . .
O18 O 0.1563(3) 0.9962(2) 0.2155(2) 0.0112(10) Uani 1 1 d . . . . .
O19 O 0.3391(3) 0.9953(2) 0.1601(3) 0.0143(11) Uani 1 1 d . . . . .
O20 O 0.1811(3) 1.0564(3) 0.0659(3) 0.0177(11) Uani 1 1 d . . . . .
O21 O 0.2806(3) 0.6002(2) 0.4213(2) 0.0129(10) Uani 1 1 d . . . . .
O22 O 0.4447(3) 0.6801(2) 0.3698(2) 0.0133(10) Uani 1 1 d . . . . .
O23 O 0.3920(3) 0.5847(3) 0.3141(3) 0.0160(11) Uani 1 1 d . . . . .
O24 O 0.0967(3) 0.6563(2) 0.4247(2) 0.0130(10) Uani 1 1 d . . . . .
O25 O 0.0041(3) 0.7742(2) 0.4143(2) 0.0125(10) Uani 1 1 d . . . . .
O26 O -0.1124(3) 0.6586(3) 0.4201(3) 0.0193(12) Uani 1 1 d . . . . .
O27 O 0.3566(3) 0.9444(2) 0.3012(2) 0.0125(10) Uani 1 1 d . . . . .
O28 O 0.4523(3) 0.8274(2) 0.3116(2) 0.0120(10) Uani 1 1 d . . . . .
O29 O 0.5288(3) 0.9646(2) 0.2176(3) 0.0161(11) Uani 1 1 d . . . . .
O30 O 0.0212(3) 0.7957(3) 0.5356(3) 0.0160(11) Uani 1 1 d . . . . .
O31 O 0.0264(3) 0.9117(2) 0.3957(2) 0.0126(10) Uani 1 1 d . . . . .
O32 O 0.1961(3) 0.8690(3) 0.4678(2) 0.0148(11) Uani 1 1 d . . . . .
O33 O 0.1686(3) 0.7309(2) 0.4846(2) 0.0132(10) Uani 1 1 d . . . . .
O34 O 0.1903(3) 0.9921(2) 0.3427(2) 0.0136(10) Uiso 1 1 d . . . . .
O35 O 0.0085(3) 1.0512(2) 0.2774(3) 0.0167(11) Uani 1 1 d . . . . .
O36 O 0.5371(3) 0.7414(3) 0.4475(3) 0.0181(11) Uani 1 1 d . . . . .
O37 O 0.3609(3) 0.8251(2) 0.4229(2) 0.0124(10) Uani 1 1 d . . . . .
O38 O 0.3517(3) 0.6762(3) 0.4855(3) 0.0145(11) Uani 1 1 d . . . . .
O39 O 0.1983(3) 0.5762(3) 0.5538(3) 0.0195(12) Uani 1 1 d . . . . .
O40 O 0.3596(3) 0.9621(3) 0.4254(3) 0.0198(12) Uani 1 1 d . . . . .
Tm1 Tm 0.81222(2) 0.46678(2) 0.95275(2) 0.01578(8) Uani 1 1 d . . . . .
O41 O 0.8061(4) 0.5360(3) 1.0130(3) 0.0261(13) Uani 1 1 d . . . . .
H41C H 0.772610 0.524429 1.051573 0.031 Uiso 1 1 d R U . . .
H41B H 0.824280 0.580469 0.996963 0.031 Uiso 1 1 d R U . . .
O42 O 0.9249(4) 0.5571(3) 0.8940(3) 0.0319(14) Uani 1 1 d . . . . .
H42B H 0.921862 0.585766 0.849084 0.038 Uiso 1 1 d R U . . .
H42C H 0.971532 0.571236 0.911174 0.038 Uiso 1 1 d R U . . .
O43 O 0.9185(4) 0.4150(3) 0.8984(3) 0.0321(14) Uani 1 1 d . . . . .
H43A H 0.902485 0.388870 0.878435 0.039 Uiso 1 1 d R U . . .
H43B H 0.978105 0.428760 0.885735 0.039 Uiso 1 1 d R U . . .
O51 O 0.6658(4) 0.5381(3) 0.9093(3) 0.0308(14) Uani 1 1 d . . . . .
O52 O 0.7473(3) 0.5080(3) 0.8343(3) 0.0240(12) Uani 1 1 d . . . . .
O53 O 0.6384(3) 0.6195(3) 0.5890(3) 0.0210(12) Uani 1 1 d . . . . .
O54 O 0.3629(3) 0.4834(3) 0.6882(3) 0.0227(12) Uani 1 1 d . . . . .
O55 O 0.7064(3) 0.3995(3) 1.0550(3) 0.0193(11) Uani 1 1 d . . . . .
O56 O 0.7292(3) 0.3603(3) 0.9737(3) 0.0207(12) Uani 1 1 d . . . . .
O57 O 0.7064(3) 0.0497(3) 1.1175(3) 0.0173(11) Uani 1 1 d . . . . .
O58 O 0.4226(3) 0.1847(3) 1.0299(3) 0.0200(12) Uani 1 1 d . . . . .
O59 O 0.9244(3) 0.4032(3) 1.0423(3) 0.0179(11) Uani 1 1 d . . . . .
O60 O 0.9651(4) 0.2844(3) 1.0773(3) 0.0253(12) Uani 1 1 d . . . . .
O61 O 0.7698(3) 0.1181(3) 1.3586(3) 0.0216(12) Uani 1 1 d . . . . .
O62 O 1.0860(3) 0.2013(3) 1.3298(3) 0.0229(12) Uani 1 1 d . . . . .
N1 N 0.4972(4) 0.5553(3) 0.6365(3) 0.0169(14) Uani 1 1 d . . . . .
N2 N 0.5591(4) 0.1126(3) 1.0795(3) 0.0138(13) Uani 1 1 d . . . . .
N3 N 0.9257(4) 0.1617(3) 1.3485(3) 0.0175(14) Uani 1 1 d . . . . .
C1 C 0.6707(5) 0.5354(4) 0.8492(4) 0.0174(16) Uani 1 1 d . . . . .
C2 C 0.5851(5) 0.5624(4) 0.7999(4) 0.0196(17) Uani 1 1 d . . . . .
C3 C 0.5067(6) 0.6009(4) 0.8121(4) 0.029(2) Uani 1 1 d . . . . .
H3A H 0.507916 0.610887 0.851181 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4272(6) 0.6244(5) 0.7666(5) 0.032(2) Uani 1 1 d . . . . .
H4A H 0.374747 0.650291 0.775150 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4237(5) 0.6104(4) 0.7089(4) 0.0253(18) Uani 1 1 d . . . . .
H5A H 0.369632 0.627097 0.678202 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5008(5) 0.5712(4) 0.6964(4) 0.0181(16) Uani 1 1 d . . . . .
C7 C 0.5817(5) 0.5463(4) 0.7422(4) 0.0140(15) Uani 1 1 d . . . . .
H7A H 0.633124 0.519161 0.734331 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5744(5) 0.5807(4) 0.5851(4) 0.0164(16) Uani 1 1 d . . . . .
C9 C 0.4231(5) 0.5073(4) 0.6382(4) 0.0175(16) Uani 1 1 d . . . . .
C10 C 0.4227(5) 0.4863(4) 0.5798(4) 0.0149(15) Uani 1 1 d . . . . .
C11 C 0.4995(5) 0.5112(4) 0.5277(4) 0.0147(16) Uani 1 1 d . . . . .
C12 C 0.5747(5) 0.5576(4) 0.5282(4) 0.0139(15) Uani 1 1 d . . . . .
C13 C 0.6479(5) 0.5808(4) 0.4761(4) 0.0177(16) Uani 1 1 d . . . . .
H13A H 0.696620 0.612135 0.476515 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6506(5) 0.5583(4) 0.4223(4) 0.0181(17) Uani 1 1 d . . . . .
H14A H 0.701854 0.573439 0.388069 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6986(5) 0.3501(4) 1.0350(4) 0.0193(17) Uani 1 1 d . . . . .
C16 C 0.6581(5) 0.2767(4) 1.0863(4) 0.0147(16) Uani 1 1 d . . . . .
C17 C 0.6590(5) 0.2524(4) 1.1593(4) 0.0193(17) Uani 1 1 d . . . . .
H17A H 0.682053 0.283466 1.176975 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6264(5) 0.1827(4) 1.2072(4) 0.0217(17) Uani 1 1 d . . . . .
H18A H 0.628301 0.166979 1.256511 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5906(5) 0.1361(4) 1.1810(4) 0.0183(17) Uani 1 1 d . . . . .
H19A H 0.568132 0.089253 1.212586 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5892(5) 0.1610(4) 1.1069(4) 0.0149(16) Uani 1 1 d . . . . .
C21 C 0.6224(4) 0.2311(4) 1.0597(4) 0.0164(16) Uani 1 1 d . . . . .
H21A H 0.620720 0.247450 1.010304 0.020 Uiso 1 1 calc R U . . .
C22 C 0.6286(5) 0.0565(4) 1.0866(4) 0.0150(16) Uani 1 1 d . . . . .
C23 C 0.4724(5) 0.1315(4) 1.0376(4) 0.0165(16) Uani 1 1 d . . . . .
C24 C 0.4473(5) 0.0822(4) 1.0062(4) 0.0146(16) Uani 1 1 d . . . . .
C25 C 0.5118(5) 0.0234(4) 1.0151(4) 0.0127(15) Uani 1 1 d . . . . .
C26 C 0.5998(4) 0.0081(4) 1.0557(4) 0.0122(15) Uani 1 1 d . . . . .
C27 C 0.6617(5) -0.0508(4) 1.0643(4) 0.0159(16) Uani 1 1 d . . . . .
H27A H 0.719284 -0.060881 1.091271 0.019 Uiso 1 1 calc R U . . .
C28 C 0.6374(5) -0.0953(4) 1.0322(4) 0.0154(16) Uani 1 1 d . . . . .
H28A H 0.679858 -0.134267 1.037174 0.019 Uiso 1 1 calc R U . . .
C29 C 0.9296(5) 0.3346(4) 1.0893(4) 0.0191(17) Uani 1 1 d . . . . .
C30 C 0.8988(5) 0.3174(4) 1.1644(4) 0.0179(17) Uani 1 1 d . . . . .
C31 C 0.8565(5) 0.3712(4) 1.1802(4) 0.0183(17) Uani 1 1 d . . . . .
H31A H 0.844330 0.418417 1.142988 0.022 Uiso 1 1 calc R U . . .
C32 C 0.8320(5) 0.3560(4) 1.2504(4) 0.0193(17) Uani 1 1 d . . . . .
H32A H 0.801537 0.392063 1.260119 0.023 Uiso 1 1 calc R U . . .
C33 C 0.8537(5) 0.2858(4) 1.3064(4) 0.0167(16) Uani 1 1 d . . . . .
H33A H 0.839554 0.275016 1.353881 0.020 Uiso 1 1 calc R U . . .
C34 C 0.8965(5) 0.2326(4) 1.2901(4) 0.0165(16) Uani 1 1 d . . . . .
C35 C 0.9181(5) 0.2467(4) 1.2206(4) 0.0178(16) Uani 1 1 d . . . . .
H35A H 0.945370 0.209674 1.210900 0.021 Uiso 1 1 calc R U . . .
C36 C 0.8536(5) 0.1085(4) 1.3817(4) 0.0187(17) Uani 1 1 d . . . . .
C37 C 1.0272(5) 0.1538(4) 1.3654(4) 0.0146(16) Uani 1 1 d . . . . .
C38 C 1.0578(5) 0.0838(4) 1.4286(4) 0.0146(15) Uiso 1 1 d . . . . .
C39 C 0.9855(5) 0.0319(4) 1.4686(4) 0.0112(14) Uani 1 1 d . . . . .
C40 C 0.8846(5) 0.0418(4) 1.4485(4) 0.0159(16) Uani 1 1 d . . . . .
C41 C 0.8158(5) -0.0089(4) 1.4894(4) 0.0156(16) Uani 1 1 d . . . . .
H41A H 0.749288 -0.001046 1.476022 0.019 Uiso 1 1 calc R U . . .
C42 C 0.8440(5) -0.0728(4) 1.5515(4) 0.0148(15) Uani 1 1 d . . . . .
H42A H 0.796780 -0.107430 1.579062 0.018 Uiso 1 1 calc R U . . .
N4 N -0.0653(4) 1.1448(3) 0.0253(3) 0.0144(13) Uani 1 1 d . . . . .
C51 C -0.1565(5) 1.1930(4) 0.0035(4) 0.0226(18) Uani 1 1 d . . . . .
H51A H -0.149895 1.232525 0.015899 0.034 Uiso 1 1 calc R U . . .
H51B H -0.164841 1.213209 -0.047485 0.034 Uiso 1 1 calc R U . . .
H51C H -0.213486 1.164283 0.028196 0.034 Uiso 1 1 calc R U . . .
C52 C -0.0525(5) 1.1140(4) 0.1050(4) 0.0192(17) Uani 1 1 d . . . . .
H52A H -0.047076 1.153980 0.116883 0.029 Uiso 1 1 calc R U . . .
H52B H -0.109030 1.084824 0.129766 0.029 Uiso 1 1 calc R U . . .
H52C H 0.006891 1.083645 0.119203 0.029 Uiso 1 1 calc R U . . .
C53 C -0.0737(5) 1.0833(4) 0.0067(4) 0.0225(18) Uani 1 1 d . . . . .
H53A H -0.014380 1.052844 0.021072 0.034 Uiso 1 1 calc R U . . .
H53B H -0.130331 1.054182 0.031410 0.034 Uiso 1 1 calc R U . . .
H53C H -0.081686 1.103108 -0.044271 0.034 Uiso 1 1 calc R U . . .
C54 C 0.0229(5) 1.1908(4) -0.0139(4) 0.0182(17) Uani 1 1 d . . . . .
H54A H 0.028400 1.230698 -0.001937 0.027 Uiso 1 1 calc R U . . .
H54B H 0.082410 1.160522 0.000055 0.027 Uiso 1 1 calc R U . . .
H54C H 0.014296 1.210549 -0.064862 0.027 Uiso 1 1 calc R U . . .
N5 N 0.2843(5) 1.2024(5) 0.1895(4) 0.040(2) Uani 1 1 d . . . . .
C55 C 0.3194(9) 1.1872(8) 0.2640(7) 0.094(4) Uani 1 1 d . U . . .
H55A H 0.304351 1.229474 0.271514 0.141 Uiso 1 1 calc R U . . .
H55B H 0.285845 1.144871 0.300073 0.141 Uiso 1 1 calc R U . . .
H55C H 0.389978 1.177679 0.267079 0.141 Uiso 1 1 calc R U . . .
C56 C 0.3399(7) 1.2648(6) 0.1342(7) 0.067(4) Uani 1 1 d . . . . .
H56A H 0.324128 1.308779 0.138663 0.100 Uiso 1 1 calc R U . . .
H56B H 0.410081 1.254123 0.140684 0.100 Uiso 1 1 calc R U . . .
H56C H 0.321755 1.272125 0.087336 0.100 Uiso 1 1 calc R U . . .
C57 C 0.1745(7) 1.2139(7) 0.1866(7) 0.070(4) Uani 1 1 d . . . . .
H57A H 0.157789 1.257433 0.191671 0.105 Uiso 1 1 calc R U . . .
H57B H 0.151054 1.219987 0.141245 0.105 Uiso 1 1 calc R U . . .
H57C H 0.143664 1.171788 0.224995 0.105 Uiso 1 1 calc R U . . .
C58 C 0.3095(7) 1.1360(5) 0.1817(6) 0.049(3) Uani 1 1 d . . . . .
H58A H 0.273746 1.094735 0.217440 0.074 Uiso 1 1 calc R U . . .
H58B H 0.291492 1.143833 0.134604 0.074 Uiso 1 1 calc R U . . .
H58C H 0.379818 1.125832 0.187952 0.074 Uiso 1 1 calc R U . . .
N6 N -0.0579(4) 0.5417(3) 0.6321(3) 0.0205(14) Uani 1 1 d . . . . .
C59 C -0.0490(6) 0.5128(5) 0.5787(4) 0.032(2) Uani 1 1 d . . . . .
H59A H -0.055840 0.460013 0.602922 0.048 Uiso 1 1 calc R U . . .
H59B H -0.100343 0.534708 0.543660 0.048 Uiso 1 1 calc R U . . .
H59C H 0.015058 0.524865 0.555147 0.048 Uiso 1 1 calc R U . . .
C60 C -0.1569(5) 0.5214(4) 0.6707(5) 0.028(2) Uani 1 1 d . . . . .
H60A H -0.163216 0.468639 0.693959 0.042 Uiso 1 1 calc R U . . .
H60B H -0.161410 0.538981 0.706090 0.042 Uiso 1 1 calc R U . . .
H60C H -0.209476 0.543733 0.636649 0.042 Uiso 1 1 calc R U . . .
C61 C 0.0219(5) 0.5076(4) 0.6868(4) 0.0265(19) Uani 1 1 d . . . . .
H61A H 0.015655 0.454770 0.710467 0.040 Uiso 1 1 calc R U . . .
H61B H 0.085979 0.520322 0.663419 0.040 Uiso 1 1 calc R U . . .
H61C H 0.015327 0.525689 0.721729 0.040 Uiso 1 1 calc R U . . .
C62 C -0.0475(6) 0.6235(4) 0.5959(4) 0.0282(19) Uani 1 1 d . . . . .
H62A H -0.053457 0.641388 0.630983 0.042 Uiso 1 1 calc R U . . .
H62B H 0.016523 0.636082 0.572330 0.042 Uiso 1 1 calc R U . . .
H62C H -0.098878 0.645924 0.560843 0.042 Uiso 1 1 calc R U . . .
N7 N 0.7175(4) 0.8984(4) 0.3543(4) 0.0260(16) Uani 1 1 d . . . . .
C63 C 0.7835(7) 0.8560(6) 0.4167(6) 0.063(4) Uani 1 1 d . . . . .
H63A H 0.750846 0.811884 0.450403 0.094 Uiso 1 1 calc R U . . .
H63B H 0.844673 0.842987 0.400152 0.094 Uiso 1 1 calc R U . . .
H63C H 0.797640 0.885911 0.439717 0.094 Uiso 1 1 calc R U . . .
C64 C 0.7649(6) 0.9668(5) 0.3011(6) 0.045(3) Uani 1 1 d . . . . .
H64A H 0.720694 0.992978 0.261534 0.067 Uiso 1 1 calc R U . . .
H64B H 0.778841 0.997523 0.323247 0.067 Uiso 1 1 calc R U . . .
H64C H 0.825875 0.954599 0.283683 0.067 Uiso 1 1 calc R U . . .
C65 C 0.6966(5) 0.8512(5) 0.3193(5) 0.031(2) Uani 1 1 d . . . . .
H65A H 0.665760 0.806486 0.353610 0.046 Uiso 1 1 calc R U . . .
H65B H 0.652720 0.877520 0.279609 0.046 Uiso 1 1 calc R U . . .
H65C H 0.757925 0.839248 0.301987 0.046 Uiso 1 1 calc R U . . .
C66 C 0.6209(5) 0.9172(5) 0.3818(5) 0.0264(19) Uani 1 1 d . . . . .
H66A H 0.590474 0.872411 0.416426 0.040 Uiso 1 1 calc R U . . .
H66B H 0.634407 0.947883 0.404019 0.040 Uiso 1 1 calc R U . . .
H66C H 0.576691 0.943108 0.342256 0.040 Uiso 1 1 calc R U . . .
N8 N 0.4866(4) 0.8324(3) 0.5816(4) 0.0263(16) Uani 1 1 d . . . . .
O63 O 0.6545(4) 0.8227(3) 0.5736(4) 0.0416(17) Uani 1 1 d . . . . .
C71 C 0.5695(6) 0.7977(4) 0.5777(4) 0.031(2) Uani 1 1 d . . . . .
H71A H 0.564269 0.752119 0.578141 0.037 Uiso 1 1 calc R U . . .
C72 C 0.4862(6) 0.9025(4) 0.5833(5) 0.032(2) Uani 1 1 d . . . . .
H72A H 0.418761 0.918005 0.586189 0.047 Uiso 1 1 calc R U . . .
H72B H 0.521936 0.897235 0.624595 0.047 Uiso 1 1 calc R U . . .
H72C H 0.517731 0.938915 0.540340 0.047 Uiso 1 1 calc R U . . .
C73 C 0.3902(5) 0.7977(4) 0.5903(4) 0.0253(19) Uani 1 1 d . . . . .
H73A H 0.338326 0.830306 0.592162 0.038 Uiso 1 1 calc R U . . .
H73B H 0.379544 0.787991 0.550361 0.038 Uiso 1 1 calc R U . . .
H73C H 0.389223 0.752060 0.634226 0.038 Uiso 1 1 calc R U . . .
N9 N -0.2944(5) 0.7102(4) 0.1838(4) 0.0317(18) Uani 1 1 d . . . . .
O64 O -0.2024(4) 0.7020(3) 0.0965(4) 0.0472(17) Uani 1 1 d . . . . .
C74 C -0.2813(6) 0.7163(4) 0.1197(5) 0.031(2) Uani 1 1 d . . . . .
H74A H -0.335276 0.732590 0.088892 0.037 Uiso 1 1 calc R U . . .
C75 C -0.3880(6) 0.7244(5) 0.2093(5) 0.043(2) Uani 1 1 d . . . . .
H75A H -0.381530 0.716658 0.257804 0.065 Uiso 1 1 calc R U . . .
H75B H -0.408964 0.774587 0.179103 0.065 Uiso 1 1 calc R U . . .
H75C H -0.436689 0.691382 0.208070 0.065 Uiso 1 1 calc R U . . .
C76 C -0.2123(6) 0.6849(6) 0.2344(6) 0.062(3) Uani 1 1 d . . . . .
H76A H -0.234142 0.683483 0.279003 0.093 Uiso 1 1 calc R U . . .
H76B H -0.190699 0.636273 0.242764 0.093 Uiso 1 1 calc R U . . .
H76C H -0.157885 0.718329 0.214589 0.093 Uiso 1 1 calc R U . . .
N10 N 0.4413(5) 0.4143(4) -0.1032(4) 0.0309(17) Uani 1 1 d . . . . .
O65 O 0.2936(4) 0.4782(3) -0.1306(3) 0.0335(14) Uani 1 1 d . . . . .
C77 C 0.3635(5) 0.4453(4) -0.1442(4) 0.0259(19) Uani 1 1 d . . . . .
H77A H 0.360760 0.442104 -0.187026 0.031 Uiso 1 1 calc R U . . .
C78 C 0.5181(5) 0.3745(5) -0.1245(5) 0.036(2) Uani 1 1 d . . . . .
H78A H 0.569151 0.355496 -0.088838 0.053 Uiso 1 1 calc R U . . .
H78B H 0.488281 0.334257 -0.128334 0.053 Uiso 1 1 calc R U . . .
H78C H 0.546965 0.407838 -0.170125 0.053 Uiso 1 1 calc R U . . .
C79 C 0.4544(6) 0.4146(6) -0.0341(5) 0.048(3) Uani 1 1 d . . . . .
H79A H 0.515637 0.389211 -0.013076 0.072 Uiso 1 1 calc R U . . .
H79B H 0.456541 0.464691 -0.041684 0.072 Uiso 1 1 calc R U . . .
H79C H 0.399712 0.389963 -0.002370 0.072 Uiso 1 1 calc R U . . .
O44 O 0.0929(4) 0.3578(3) 0.2469(3) 0.0294(14) Uani 1 1 d . . . . .
H44A H 0.145878 0.358617 0.267830 0.035 Uiso 1 1 d R U . . .
H44B H 0.075458 0.312987 0.264200 0.035 Uiso 1 1 d R U . . .
O45 O -0.1055(5) 0.5614(4) 0.1633(4) 0.061(2) Uani 1 1 d . . . . .
H45A H -0.120783 0.607117 0.145460 0.073 Uiso 1 1 d R U . . .
H45B H -0.154933 0.539117 0.158420 0.073 Uiso 1 1 d R U . . .
O46 O -0.2546(4) 0.6839(3) 0.6651(3) 0.0394(16) Uani 1 1 d . . . . .
H46A H -0.280889 0.658268 0.647782 0.047 Uiso 1 1 d R U . . .
H46B H -0.276119 0.728228 0.641812 0.047 Uiso 1 1 d R U . . .
O47 O 0.1528(5) 0.3231(4) 0.0186(4) 0.028(2) Uani 0.756(12) 1 d . . P . .
O48 O 0.0896(14) 0.3701(13) -0.0411(12) 0.027(7) Uani 0.244(12) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O3 1.612(5) . ?
Si1 O4 1.619(5) . ?
Si1 O2 1.624(4) . ?
Si1 O1 1.626(4) . ?
W1 O6 1.714(5) . ?
W1 O9 1.886(4) . ?
W1 O5 1.900(4) . ?
W1 O8 1.926(4) . ?
W1 O7 1.926(4) . ?
W1 O2 2.322(5) . ?
W2 O11 1.713(5) . ?
W2 O10 1.903(4) . ?
W2 O12 1.909(4) . ?
W2 O5 1.910(4) . ?
W2 O13 1.915(4) . ?
W2 O4 2.364(5) . ?
W3 O16 1.697(4) . ?
W3 O14 1.890(4) . ?
W3 O7 1.914(5) . ?
W3 O15 1.915(5) . ?
W3 O17 1.931(4) . ?
W3 O2 2.351(4) . ?
W4 O20 1.704(4) . ?
W4 O18 1.904(5) . ?
W4 O19 1.909(4) . ?
W4 O12 1.917(5) . ?
W4 O14 1.922(4) . ?
W4 O4 2.339(4) . ?
W5 O23 1.702(5) . ?
W5 O10 1.901(4) . ?
W5 O22 1.910(4) . ?
W5 O9 1.925(4) . ?
W5 O21 1.935(5) . ?
W5 O1 2.347(4) . ?
W6 O26 1.712(4) . ?
W6 O25 1.907(5) . ?
W6 O17 1.906(4) . ?
W6 O24 1.909(4) . ?
W6 O8 1.918(5) . ?
W6 O2 2.361(4) . ?
W7 O29 1.705(4) . ?
W7 O28 1.886(4) . ?
W7 O27 1.912(5) . ?
W7 O13 1.912(5) . ?
W7 O19 1.922(4) . ?
W7 O4 2.323(4) . ?
W8 O30 1.706(5) . ?
W8 O33 1.898(4) . ?
W8 O25 1.905(4) . ?
W8 O32 1.918(4) . ?
W8 O31 1.930(4) . ?
W8 O3 2.332(5) . ?
W9 O35 1.704(4) . ?
W9 O15 1.902(5) . ?
W9 O31 1.909(5) . ?
W9 O18 1.920(5) . ?
W9 O34 1.931(4) . ?
W9 O3 2.364(4) . ?
W10 O36 1.710(4) . ?
W10 O37 1.896(5) . ?
W10 O38 1.904(5) . ?
W10 O22 1.919(5) . ?
W10 O28 1.933(4) . ?
W10 O1 2.340(4) . ?
W11 O39 1.707(5) . ?
W11 O21 1.904(5) . ?
W11 O24 1.915(4) . ?
W11 O33 1.916(5) . ?
W11 O38 1.936(4) . ?
W11 O1 2.343(4) . ?
W12 O40 1.697(5) . ?
W12 O27 1.898(5) . ?
W12 O34 1.913(4) . ?
W12 O37 1.917(4) . ?
W12 O32 1.921(5) . ?
W12 O3 2.350(4) . ?
Tm1 O42 2.273(5) . ?
Tm1 O41 2.283(5) . ?
Tm1 O59 2.294(4) . ?
Tm1 O43 2.318(5) . ?
Tm1 O56 2.320(5) . ?
Tm1 O51 2.349(5) . ?
Tm1 O55 2.393(5) . ?
Tm1 O52 2.402(5) . ?
Tm1 C15 2.692(7) . ?
Tm1 C1 2.745(7) . ?
O41 H41C 0.8500 . ?
O41 H41B 0.8501 . ?
O42 H42B 0.8499 . ?
O42 H42C 0.8499 . ?
O43 H43A 0.8499 . ?
O43 H43B 0.8500 . ?
O51 C1 1.285(9) . ?
O52 C1 1.256(8) . ?
O53 C8 1.214(8) . ?
O54 C9 1.222(9) . ?
O55 C15 1.264(9) . ?
O56 C15 1.262(9) . ?
O57 C22 1.216(7) . ?
O58 C23 1.204(8) . ?
O59 C29 1.286(8) . ?
O60 C29 1.241(9) . ?
O61 C36 1.211(8) . ?
O62 C37 1.211(8) . ?
N1 C8 1.399(9) . ?
N1 C9 1.405(9) . ?
N1 C6 1.434(9) . ?
N2 C23 1.412(8) . ?
N2 C22 1.409(9) . ?
N2 C20 1.423(9) . ?
N3 C36 1.389(9) . ?
N3 C37 1.403(8) . ?
N3 C34 1.448(9) . ?
C1 C2 1.482(9) . ?
C2 C3 1.382(10) . ?
C2 C7 1.393(10) . ?
C3 C4 1.373(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.365(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.390(9) . ?
C7 H7A 0.9300 . ?
C8 C12 1.471(10) . ?
C9 C10 1.471(10) . ?
C10 C14 1.374(10) 2_666 ?
C10 C11 1.405(10) . ?
C11 C12 1.408(9) . ?
C11 C11 1.426(14) 2_666 ?
C12 C13 1.369(10) . ?
C13 C14 1.398(10) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.489(10) . ?
C16 C17 1.374(10) . ?
C16 C21 1.386(10) . ?
C17 C18 1.383(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.398(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.394(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.388(10) . ?
C21 H21A 0.9300 . ?
C22 C26 1.471(10) . ?
C23 C24 1.483(10) . ?
C24 C28 1.357(9) 2_657 ?
C24 C25 1.400(9) . ?
C25 C25 1.413(14) 2_657 ?
C25 C26 1.416(9) . ?
C26 C27 1.383(9) . ?
C27 C28 1.406(10) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.494(11) . ?
C30 C31 1.386(10) . ?
C30 C35 1.400(10) . ?
C31 C32 1.389(10) . ?
C31 H31A 0.9300 . ?
C32 C33 1.396(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.384(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.372(10) . ?
C35 H35A 0.9300 . ?
C36 C40 1.491(9) . ?
C37 C38 1.486(9) . ?
C38 C42 1.374(9) 2_758 ?
C38 C39 1.400(9) . ?
C39 C40 1.411(9) . ?
C39 C39 1.411(12) 2_758 ?
C40 C41 1.362(10) . ?
C41 C42 1.403(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
N4 C53 1.480(9) . ?
N4 C51 1.489(8) . ?
N4 C52 1.501(9) . ?
N4 C54 1.503(8) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N5 C58 1.465(12) . ?
N5 C56 1.471(13) . ?
N5 C57 1.485(11) . ?
N5 C55 1.528(14) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
N6 C62 1.488(9) . ?
N6 C59 1.487(10) . ?
N6 C61 1.494(8) . ?
N6 C60 1.503(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
N7 C64 1.474(11) . ?
N7 C63 1.488(10) . ?
N7 C65 1.490(10) . ?
N7 C66 1.514(9) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
N8 C71 1.322(10) . ?
N8 C72 1.446(10) . ?
N8 C73 1.460(9) . ?
O63 C71 1.248(9) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
N9 C74 1.298(11) . ?
N9 C75 1.427(10) . ?
N9 C76 1.459(10) . ?
O64 C74 1.235(9) . ?
C74 H74A 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
N10 C77 1.318(9) . ?
N10 C79 1.463(11) . ?
N10 C78 1.477(11) . ?
O65 C77 1.239(9) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
O44 H44A 0.8501 . ?
O44 H44B 0.8501 . ?
O45 H45A 0.8499 . ?
O45 H45B 0.8500 . ?
O46 H46A 0.8499 . ?
O46 H46B 0.8501 . ?
O47 O48 1.45(2) . ?

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
_geom_angle_publ_flag
O3 Si1 O4 109.5(3) . . ?
O3 Si1 O2 109.8(2) . . ?
O4 Si1 O2 109.4(2) . . ?
O3 Si1 O1 109.3(2) . . ?
O4 Si1 O1 109.7(2) . . ?
O2 Si1 O1 109.2(2) . . ?
O6 W1 O9 101.8(2) . . ?
O6 W1 O5 101.5(2) . . ?
O9 W1 O5 86.66(18) . . ?
O6 W1 O8 100.0(2) . . ?
O9 W1 O8 89.22(18) . . ?
O5 W1 O8 158.4(2) . . ?
O6 W1 O7 100.0(2) . . ?
O9 W1 O7 158.2(2) . . ?
O5 W1 O7 88.22(18) . . ?
O8 W1 O7 87.79(18) . . ?
O6 W1 O2 171.41(17) . . ?
O9 W1 O2 84.62(18) . . ?
O5 W1 O2 84.34(18) . . ?
O8 W1 O2 74.20(17) . . ?
O7 W1 O2 73.76(17) . . ?
O11 W2 O10 102.4(2) . . ?
O11 W2 O12 100.9(2) . . ?
O10 W2 O12 156.7(2) . . ?
O11 W2 O5 102.0(2) . . ?
O10 W2 O5 85.21(18) . . ?
O12 W2 O5 88.45(18) . . ?
O11 W2 O13 101.1(2) . . ?
O10 W2 O13 88.76(18) . . ?
O12 W2 O13 88.36(18) . . ?
O5 W2 O13 156.9(2) . . ?
O11 W2 O4 171.81(19) . . ?
O10 W2 O4 83.78(17) . . ?
O12 W2 O4 73.25(17) . . ?
O5 W2 O4 83.77(18) . . ?
O13 W2 O4 73.43(17) . . ?
O16 W3 O14 102.1(2) . . ?
O16 W3 O7 100.8(2) . . ?
O14 W3 O7 89.95(19) . . ?
O16 W3 O15 101.7(2) . . ?
O14 W3 O15 85.55(19) . . ?
O7 W3 O15 157.53(17) . . ?
O16 W3 O17 100.31(19) . . ?
O14 W3 O17 157.54(17) . . ?
O7 W3 O17 87.8(2) . . ?
O15 W3 O17 88.1(2) . . ?
O16 W3 O2 171.00(19) . . ?
O14 W3 O2 84.85(16) . . ?
O7 W3 O2 73.25(16) . . ?
O15 W3 O2 84.41(17) . . ?
O17 W3 O2 73.10(15) . . ?
O20 W4 O18 101.7(2) . . ?
O20 W4 O19 100.7(2) . . ?
O18 W4 O19 89.74(19) . . ?
O20 W4 O12 100.1(2) . . ?
O18 W4 O12 158.04(18) . . ?
O19 W4 O12 88.74(19) . . ?
O20 W4 O14 101.0(2) . . ?
O18 W4 O14 85.04(19) . . ?
O19 W4 O14 158.31(18) . . ?
O12 W4 O14 88.33(19) . . ?
O20 W4 O4 171.45(19) . . ?
O18 W4 O4 84.84(17) . . ?
O19 W4 O4 73.67(16) . . ?
O12 W4 O4 73.71(17) . . ?
O14 W4 O4 84.89(16) . . ?
O23 W5 O10 101.7(2) . . ?
O23 W5 O22 101.63(19) . . ?
O10 W5 O22 90.52(18) . . ?
O23 W5 O9 101.6(2) . . ?
O10 W5 O9 85.37(18) . . ?
O22 W5 O9 156.79(19) . . ?
O23 W5 O21 100.3(2) . . ?
O10 W5 O21 157.77(19) . . ?
O22 W5 O21 88.00(19) . . ?
O9 W5 O21 87.29(18) . . ?
O23 W5 O1 172.13(19) . . ?
O10 W5 O1 84.84(17) . . ?
O22 W5 O1 73.69(16) . . ?
O9 W5 O1 83.18(17) . . ?
O21 W5 O1 73.46(17) . . ?
O26 W6 O25 102.3(2) . . ?
O26 W6 O17 100.41(19) . . ?
O25 W6 O17 89.21(19) . . ?
O26 W6 O24 101.7(2) . . ?
O25 W6 O24 85.57(19) . . ?
O17 W6 O24 157.89(19) . . ?
O26 W6 O8 100.4(2) . . ?
O25 W6 O8 157.23(18) . . ?
O17 W6 O8 88.21(19) . . ?
O24 W6 O8 88.36(18) . . ?
O26 W6 O2 171.07(19) . . ?
O25 W6 O2 84.18(18) . . ?
O17 W6 O2 73.29(16) . . ?
O24 W6 O2 84.80(17) . . ?
O8 W6 O2 73.42(17) . . ?
O29 W7 O28 101.31(19) . . ?
O29 W7 O27 100.5(2) . . ?
O28 W7 O27 86.2(2) . . ?
O29 W7 O13 100.7(2) . . ?
O28 W7 O13 90.31(19) . . ?
O27 W7 O13 158.73(18) . . ?
O29 W7 O19 99.70(19) . . ?
O28 W7 O19 158.85(18) . . ?
O27 W7 O19 87.69(19) . . ?
O13 W7 O19 88.12(19) . . ?
O29 W7 O4 171.85(19) . . ?
O28 W7 O4 85.44(16) . . ?
O27 W7 O4 84.34(17) . . ?
O13 W7 O4 74.47(17) . . ?
O19 W7 O4 73.82(16) . . ?
O30 W8 O33 101.7(2) . . ?
O30 W8 O25 100.8(2) . . ?
O33 W8 O25 85.72(18) . . ?
O30 W8 O32 101.0(2) . . ?
O33 W8 O32 90.35(18) . . ?
O25 W8 O32 158.2(2) . . ?
O30 W8 O31 100.0(2) . . ?
O33 W8 O31 158.2(2) . . ?
O25 W8 O31 88.18(18) . . ?
O32 W8 O31 87.57(18) . . ?
O30 W8 O3 172.0(2) . . ?
O33 W8 O3 84.64(18) . . ?
O25 W8 O3 84.38(17) . . ?
O32 W8 O3 73.89(17) . . ?
O31 W8 O3 73.89(17) . . ?
O35 W9 O15 102.3(2) . . ?
O35 W9 O31 100.9(2) . . ?
O15 W9 O31 89.61(19) . . ?
O35 W9 O18 102.0(2) . . ?
O15 W9 O18 85.11(19) . . ?
O31 W9 O18 157.16(18) . . ?
O35 W9 O34 99.9(2) . . ?
O15 W9 O34 157.70(18) . . ?
O31 W9 O34 88.43(19) . . ?
O18 W9 O34 88.14(19) . . ?
O35 W9 O3 171.4(2) . . ?
O15 W9 O3 84.35(16) . . ?
O31 W9 O3 73.49(17) . . ?
O18 W9 O3 83.87(17) . . ?
O34 W9 O3 73.81(16) . . ?
O36 W10 O37 101.3(2) . . ?
O36 W10 O38 100.3(2) . . ?
O37 W10 O38 90.53(19) . . ?
O36 W10 O22 100.7(2) . . ?
O37 W10 O22 157.73(17) . . ?
O38 W10 O22 88.4(2) . . ?
O36 W10 O28 101.1(2) . . ?
O37 W10 O28 85.03(19) . . ?
O38 W10 O28 158.62(17) . . ?
O22 W10 O28 87.90(19) . . ?
O36 W10 O1 172.22(19) . . ?
O37 W10 O1 84.59(17) . . ?
O38 W10 O1 74.41(16) . . ?
O22 W10 O1 73.71(16) . . ?
O28 W10 O1 84.35(16) . . ?
O39 W11 O21 100.9(2) . . ?
O39 W11 O24 101.0(2) . . ?
O21 W11 O24 90.19(19) . . ?
O39 W11 O33 101.9(2) . . ?
O21 W11 O33 157.15(19) . . ?
O24 W11 O33 85.23(19) . . ?
O39 W11 O38 100.3(2) . . ?
O21 W11 O38 88.54(19) . . ?
O24 W11 O38 158.47(19) . . ?
O33 W11 O38 87.64(19) . . ?
O39 W11 O1 172.12(18) . . ?
O21 W11 O1 74.07(17) . . ?
O24 W11 O1 85.21(16) . . ?
O33 W11 O1 83.24(18) . . ?
O38 W11 O1 73.78(17) . . ?
O40 W12 O27 101.5(2) . . ?
O40 W12 O34 100.2(2) . . ?
O27 W12 O34 89.83(19) . . ?
O40 W12 O37 102.1(2) . . ?
O27 W12 O37 85.40(19) . . ?
O34 W12 O37 157.75(19) . . ?
O40 W12 O32 100.8(2) . . ?
O27 W12 O32 157.63(19) . . ?
O34 W12 O32 88.06(19) . . ?
O37 W12 O32 88.17(19) . . ?
O40 W12 O3 172.02(19) . . ?
O27 W12 O3 84.57(17) . . ?
O34 W12 O3 74.43(17) . . ?
O37 W12 O3 83.47(16) . . ?
O32 W12 O3 73.41(18) . . ?
Si1 O1 W10 124.3(2) . . ?
Si1 O1 W11 125.0(2) . . ?
W10 O1 W11 90.97(14) . . ?
Si1 O1 W5 124.4(2) . . ?
W10 O1 W5 90.96(14) . . ?
W11 O1 W5 91.07(15) . . ?
Si1 O2 W1 124.6(2) . . ?
Si1 O2 W3 124.3(2) . . ?
W1 O2 W3 91.55(15) . . ?
Si1 O2 W6 124.1(2) . . ?
W1 O2 W6 91.26(15) . . ?
W3 O2 W6 91.12(13) . . ?
Si1 O3 W8 124.6(2) . . ?
Si1 O3 W12 124.6(2) . . ?
W8 O3 W12 91.27(16) . . ?
Si1 O3 W9 124.6(2) . . ?
W8 O3 W9 91.04(15) . . ?
W12 O3 W9 90.54(16) . . ?
Si1 O4 W7 124.7(2) . . ?
Si1 O4 W4 124.6(2) . . ?
W7 O4 W4 91.38(15) . . ?
Si1 O4 W2 124.4(2) . . ?
W7 O4 W2 90.77(15) . . ?
W4 O4 W2 90.82(15) . . ?
W1 O5 W2 151.6(2) . . ?
W3 O7 W1 121.4(2) . . ?
W6 O8 W1 121.1(2) . . ?
W1 O9 W5 151.3(3) . . ?
W5 O10 W2 153.1(2) . . ?
W2 O12 W4 122.2(2) . . ?
W7 O13 W2 121.3(2) . . ?
W3 O14 W4 151.8(3) . . ?
W9 O15 W3 152.0(2) . . ?
W6 O17 W3 122.5(2) . . ?
W4 O18 W9 152.0(3) . . ?
W4 O19 W7 121.1(2) . . ?
W11 O21 W5 121.4(2) . . ?
W5 O22 W10 121.6(2) . . ?
W6 O24 W11 151.5(3) . . ?
W8 O25 W6 151.8(2) . . ?
W12 O27 W7 151.4(3) . . ?
W7 O28 W10 151.2(3) . . ?
W9 O31 W8 121.6(2) . . ?
W8 O32 W12 121.4(2) . . ?
W8 O33 W11 152.2(3) . . ?
W12 O34 W9 121.2(2) . . ?
W10 O37 W12 152.7(3) . . ?
W10 O38 W11 120.8(2) . . ?
O42 Tm1 O41 75.4(2) . . ?
O42 Tm1 O59 90.37(17) . . ?
O41 Tm1 O59 79.07(17) . . ?
O42 Tm1 O43 77.0(2) . . ?
O41 Tm1 O43 143.93(18) . . ?
O59 Tm1 O43 78.32(18) . . ?
O42 Tm1 O56 153.5(2) . . ?
O41 Tm1 O56 130.96(18) . . ?
O59 Tm1 O56 92.99(17) . . ?
O43 Tm1 O56 78.01(18) . . ?
O42 Tm1 O51 98.5(2) . . ?
O41 Tm1 O51 77.43(18) . . ?
O59 Tm1 O51 151.81(19) . . ?
O43 Tm1 O51 129.71(19) . . ?
O56 Tm1 O51 90.76(18) . . ?
O42 Tm1 O55 150.08(18) . . ?
O41 Tm1 O55 75.47(17) . . ?
O59 Tm1 O55 77.44(16) . . ?
O43 Tm1 O55 125.59(18) . . ?
O56 Tm1 O55 55.66(17) . . ?
O51 Tm1 O55 81.76(18) . . ?
O42 Tm1 O52 83.57(17) . . ?
O41 Tm1 O52 123.92(18) . . ?
O59 Tm1 O52 153.21(18) . . ?
O43 Tm1 O52 74.89(18) . . ?
O56 Tm1 O52 81.66(17) . . ?
O51 Tm1 O52 54.92(18) . . ?
O55 Tm1 O52 118.94(16) . . ?
O42 Tm1 C15 172.22(19) . . ?
O41 Tm1 C15 103.5(2) . . ?
O59 Tm1 C15 81.86(18) . . ?
O43 Tm1 C15 100.7(2) . . ?
O56 Tm1 C15 27.9(2) . . ?
O51 Tm1 C15 88.7(2) . . ?
O55 Tm1 C15 28.0(2) . . ?
O52 Tm1 C15 103.1(2) . . ?
O42 Tm1 C1 93.10(19) . . ?
O41 Tm1 C1 102.4(2) . . ?
O59 Tm1 C1 176.47(19) . . ?
O43 Tm1 C1 101.8(2) . . ?
O56 Tm1 C1 83.61(19) . . ?
O51 Tm1 C1 27.9(2) . . ?
O55 Tm1 C1 99.77(19) . . ?
O52 Tm1 C1 27.21(19) . . ?
C15 Tm1 C1 94.7(2) . . ?
Tm1 O41 H41C 123.8 . . ?
Tm1 O41 H41B 126.8 . . ?
H41C O41 H41B 108.0 . . ?
Tm1 O42 H42B 122.1 . . ?
Tm1 O42 H42C 129.1 . . ?
H42B O42 H42C 108.5 . . ?
Tm1 O43 H43A 127.1 . . ?
Tm1 O43 H43B 123.3 . . ?
H43A O43 H43B 107.8 . . ?
C1 O51 Tm1 93.5(4) . . ?
C1 O52 Tm1 91.8(4) . . ?
C15 O55 Tm1 89.2(4) . . ?
C15 O56 Tm1 92.6(4) . . ?
C29 O59 Tm1 131.2(4) . . ?
C8 N1 C9 123.9(6) . . ?
C8 N1 C6 118.2(6) . . ?
C9 N1 C6 117.3(6) . . ?
C23 N2 C22 125.2(6) . . ?
C23 N2 C20 118.1(6) . . ?
C22 N2 C20 115.8(5) . . ?
C36 N3 C37 126.2(6) . . ?
C36 N3 C34 118.6(5) . . ?
C37 N3 C34 115.1(6) . . ?
O52 C1 O51 119.2(6) . . ?
O52 C1 C2 121.2(7) . . ?
O51 C1 C2 119.6(6) . . ?
O52 C1 Tm1 61.0(4) . . ?
O51 C1 Tm1 58.7(3) . . ?
C2 C1 Tm1 171.3(5) . . ?
C3 C2 C7 119.7(6) . . ?
C3 C2 C1 120.7(7) . . ?
C7 C2 C1 119.5(7) . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 121.1(7) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 C6 119.7(7) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C7 120.2(7) . . ?
C5 C6 N1 120.1(6) . . ?
C7 C6 N1 119.7(6) . . ?
C6 C7 C2 119.4(7) . . ?
C6 C7 H7A 120.3 . . ?
C2 C7 H7A 120.3 . . ?
O53 C8 N1 120.2(7) . . ?
O53 C8 C12 122.5(7) . . ?
N1 C8 C12 117.3(6) . . ?
O54 C9 N1 119.6(7) . . ?
O54 C9 C10 122.3(6) . . ?
N1 C9 C10 118.1(6) . . ?
C14 C10 C11 121.1(7) 2_666 . ?
C14 C10 C9 120.2(7) 2_666 . ?
C11 C10 C9 118.8(6) . . ?
C10 C11 C12 122.1(7) . . ?
C10 C11 C11 118.6(8) . 2_666 ?
C12 C11 C11 119.2(8) . 2_666 ?
C13 C12 C11 120.2(7) . . ?
C13 C12 C8 120.1(6) . . ?
C11 C12 C8 119.7(6) . . ?
C12 C13 C14 121.0(7) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C10 C14 C13 119.8(7) 2_666 . ?
C10 C14 H14A 120.1 2_666 . ?
C13 C14 H14A 120.1 . . ?
O56 C15 O55 121.3(7) . . ?
O56 C15 C16 119.2(7) . . ?
O55 C15 C16 119.5(7) . . ?
O56 C15 Tm1 59.4(4) . . ?
O55 C15 Tm1 62.8(4) . . ?
C16 C15 Tm1 166.9(5) . . ?
C17 C16 C21 119.5(7) . . ?
C17 C16 C15 121.2(7) . . ?
C21 C16 C15 119.2(7) . . ?
C16 C17 C18 121.3(7) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C17 C18 C19 119.6(7) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C20 C19 C18 119.0(7) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 N2 119.7(6) . . ?
C19 C20 N2 119.7(6) . . ?
C16 C21 C20 120.0(7) . . ?
C16 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
O57 C22 N2 120.2(7) . . ?
O57 C22 C26 123.7(6) . . ?
N2 C22 C26 116.1(5) . . ?
O58 C23 N2 119.9(7) . . ?
O58 C23 C24 123.7(6) . . ?
N2 C23 C24 116.4(6) . . ?
C28 C24 C25 120.6(7) 2_657 . ?
C28 C24 C23 119.5(6) 2_657 . ?
C25 C24 C23 119.9(6) . . ?
C24 C25 C25 119.9(7) . 2_657 ?
C24 C25 C26 121.5(6) . . ?
C25 C25 C26 118.5(8) 2_657 . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 C22 119.2(6) . . ?
C25 C26 C22 120.3(6) . . ?
C26 C27 C28 119.7(6) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C24 C28 C27 120.8(7) 2_657 . ?
C24 C28 H28A 119.6 2_657 . ?
C27 C28 H28A 119.6 . . ?
O60 C29 O59 124.5(7) . . ?
O60 C29 C30 119.2(6) . . ?
O59 C29 C30 116.1(7) . . ?
C31 C30 C35 119.2(7) . . ?
C31 C30 C29 121.3(7) . . ?
C35 C30 C29 119.4(7) . . ?
C30 C31 C32 121.3(7) . . ?
C30 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
C31 C32 C33 119.2(7) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C34 C33 C32 119.1(7) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C35 C34 C33 121.9(7) . . ?
C35 C34 N3 119.1(6) . . ?
C33 C34 N3 118.9(7) . . ?
C34 C35 C30 119.3(7) . . ?
C34 C35 H35A 120.3 . . ?
C30 C35 H35A 120.3 . . ?
O61 C36 N3 121.2(6) . . ?
O61 C36 C40 122.9(7) . . ?
N3 C36 C40 115.8(6) . . ?
O62 C37 N3 121.4(6) . . ?
O62 C37 C38 122.4(6) . . ?
N3 C37 C38 116.2(6) . . ?
C42 C38 C39 121.3(6) 2_758 . ?
C42 C38 C37 119.1(6) 2_758 . ?
C39 C38 C37 119.5(5) . . ?
C38 C39 C40 122.1(6) . . ?
C38 C39 C39 118.9(7) . 2_758 ?
C40 C39 C39 119.0(8) . 2_758 ?
C41 C40 C39 120.6(6) . . ?
C41 C40 C36 119.9(6) . . ?
C39 C40 C36 119.4(6) . . ?
C40 C41 C42 120.7(6) . . ?
C40 C41 H41A 119.7 . . ?
C42 C41 H41A 119.7 . . ?
C38 C42 C41 119.4(6) 2_758 . ?
C38 C42 H42A 120.3 2_758 . ?
C41 C42 H42A 120.3 . . ?
C53 N4 C51 110.5(5) . . ?
C53 N4 C52 109.6(6) . . ?
C51 N4 C52 109.0(5) . . ?
C53 N4 C54 109.4(6) . . ?
C51 N4 C54 108.6(5) . . ?
C52 N4 C54 109.7(5) . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 N5 C56 108.5(8) . . ?
C58 N5 C57 109.3(8) . . ?
C56 N5 C57 114.3(8) . . ?
C58 N5 C55 106.5(9) . . ?
C56 N5 C55 109.2(9) . . ?
C57 N5 C55 108.8(8) . . ?
N5 C55 H55A 109.5 . . ?
N5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N5 C56 H56A 109.5 . . ?
N5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 H57A 109.5 . . ?
N5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N5 C58 H58A 109.5 . . ?
N5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C62 N6 C59 110.5(6) . . ?
C62 N6 C61 109.0(6) . . ?
C59 N6 C61 109.6(6) . . ?
C62 N6 C60 109.9(6) . . ?
C59 N6 C60 109.9(6) . . ?
C61 N6 C60 108.0(6) . . ?
N6 C59 H59A 109.5 . . ?
N6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 N7 C63 111.3(7) . . ?
C64 N7 C65 108.9(7) . . ?
C63 N7 C65 108.7(7) . . ?
C64 N7 C66 109.9(6) . . ?
C63 N7 C66 108.6(7) . . ?
C65 N7 C66 109.5(5) . . ?
N7 C63 H63A 109.5 . . ?
N7 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N7 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 H64A 109.5 . . ?
N7 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N7 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N7 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C71 N8 C72 122.8(6) . . ?
C71 N8 C73 120.5(7) . . ?
C72 N8 C73 116.6(6) . . ?
O63 C71 N8 123.7(8) . . ?
O63 C71 H71A 118.1 . . ?
N8 C71 H71A 118.1 . . ?
N8 C72 H72A 109.5 . . ?
N8 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N8 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 C73 H73A 109.5 . . ?
N8 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N8 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 N9 C75 122.9(7) . . ?
C74 N9 C76 120.0(8) . . ?
C75 N9 C76 117.1(8) . . ?
O64 C74 N9 124.8(8) . . ?
O64 C74 H74A 117.6 . . ?
N9 C74 H74A 117.6 . . ?
N9 C75 H75A 109.5 . . ?
N9 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N9 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N9 C76 H76A 109.5 . . ?
N9 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N9 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 N10 C79 122.8(7) . . ?
C77 N10 C78 120.3(7) . . ?
C79 N10 C78 116.8(6) . . ?
O65 C77 N10 125.7(8) . . ?
O65 C77 H77A 117.2 . . ?
N10 C77 H77A 117.2 . . ?
N10 C78 H78A 109.5 . . ?
N10 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N10 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N10 C79 H79A 109.5 . . ?
N10 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N10 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H44A O44 H44B 107.8 . . ?
H45A O45 H45B 107.9 . . ?
H46A O46 H46B 108.0 . . ?

_refine_diff_density_max         1.791
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.248

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Tb
_database_code_depnum_ccdc_archive 'CCDC 1976087'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yuan Wu'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H101 N10 O62 Si Tb W12'
_chemical_formula_sum            'C67 H101 N10 O62 Si Tb W12'
_chemical_formula_weight         4431.78

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4318(3)
_cell_length_b                   20.4071(7)
_cell_length_c                   21.0138(7)
_cell_angle_alpha                62.561(3)
_cell_angle_beta                 88.220(2)
_cell_angle_gamma                88.023(2)
_cell_volume                     5108.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(13)
_cell_measurement_reflns_used    19575
_cell_measurement_theta_min      2.8910
_cell_measurement_theta_max      30.1250

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.881
_exptl_crystal_F_000             4072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    14.250
_shelx_estimated_absorpt_T_min   0.184
_shelx_estimated_absorpt_T_max   0.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(13)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            47139
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         30.221
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25769
_reflns_number_gt                21783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25769
_refine_ls_number_parameters     1383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.68809(2) 0.03233(2) 0.54825(2) 0.01418(7) Uani 1 1 d . . . . .
Si1 Si 0.70517(11) 0.31474(9) 0.80726(9) 0.0047(3) Uani 1 1 d . . . . .
W1 W 0.60418(2) 0.21537(2) 0.72679(2) 0.00910(6) Uani 1 1 d . . . . .
W2 W 0.83047(2) 0.32520(2) 0.65208(2) 0.00948(6) Uani 1 1 d . . . . .
W3 W 0.83967(2) 0.15544(2) 0.82593(2) 0.00994(6) Uani 1 1 d . . . . .
W4 W 0.70800(2) 0.47580(2) 0.64108(2) 0.01061(6) Uani 1 1 d . . . . .
W5 W 0.47999(2) 0.36679(2) 0.71196(2) 0.00987(6) Uani 1 1 d . . . . .
W6 W 0.48474(2) 0.21244(2) 0.87025(2) 0.00982(6) Uani 1 1 d . . . . .
W7 W 0.58590(2) 0.31708(2) 0.95718(2) 0.01055(6) Uani 1 1 d . . . . .
W8 W 0.91931(2) 0.41877(2) 0.73220(2) 0.01040(6) Uani 1 1 d . . . . .
W9 W 0.57572(2) 0.47183(2) 0.80057(2) 0.01043(6) Uani 1 1 d . . . . .
W10 W 0.72016(2) 0.14978(2) 0.97058(2) 0.01090(6) Uani 1 1 d . . . . .
W11 W 0.78975(2) 0.41822(2) 0.89004(2) 0.01115(6) Uani 1 1 d . . . . .
W12 W 0.92486(2) 0.24976(2) 0.90677(2) 0.01106(6) Uani 1 1 d . . . . .
O1 O 0.6050(3) 0.2868(2) 0.7864(2) 0.0086(9) Uani 1 1 d . . . . .
O2 O 0.7726(3) 0.2435(2) 0.8593(2) 0.0080(9) Uani 1 1 d . . . . .
O3 O 0.6750(3) 0.3628(2) 0.8486(2) 0.0103(9) Uani 1 1 d . . . . .
O4 O 0.7680(3) 0.3645(2) 0.7351(2) 0.0084(9) Uani 1 1 d . . . . .
O5 O 0.5969(3) 0.1570(2) 0.9241(2) 0.0114(9) Uani 1 1 d . . . . .
O6 O 0.8677(3) 0.2381(2) 0.7364(2) 0.0106(9) Uani 1 1 d . . . . .
O7 O 0.7807(3) 0.1014(2) 0.9204(2) 0.0122(9) Uani 1 1 d . . . . .
O8 O 0.5212(3) 0.2961(3) 1.0348(3) 0.0154(10) Uani 1 1 d . . . . .
O9 O 0.6955(3) 0.3692(3) 0.9669(2) 0.0124(10) Uani 1 1 d . . . . .
O10 O 0.9512(3) 0.3268(2) 0.8116(2) 0.0106(9) Uani 1 1 d . . . . .
O11 O 0.5875(3) 0.4224(2) 0.6542(2) 0.0104(9) Uani 1 1 d . . . . .
O12 O 0.5110(3) 0.1713(2) 0.8056(2) 0.0120(9) Uani 1 1 d . . . . .
O13 O 0.7036(3) 0.2808(2) 0.6668(2) 0.0112(9) Uani 1 1 d . . . . .
O14 O 0.8605(3) 0.3259(3) 0.9219(2) 0.0131(10) Uani 1 1 d . . . . .
O15 O 0.8560(3) 0.4448(2) 0.8007(2) 0.0098(9) Uani 1 1 d . . . . .
O16 O 1.0367(3) 0.2414(3) 0.9465(3) 0.0187(11) Uani 1 1 d . . . . .
O17 O 0.5843(3) 0.1633(3) 0.6838(2) 0.0159(10) Uani 1 1 d . . . . .
O18 O 0.7676(3) 0.4195(2) 0.5970(2) 0.0122(9) Uani 1 1 d . . . . .
O19 O 0.5064(3) 0.2937(3) 0.6803(2) 0.0119(10) Uani 1 1 d . . . . .
O20 O 0.8584(3) 0.4625(3) 0.9248(3) 0.0173(11) Uani 1 1 d . . . . .
O21 O 0.6984(3) 0.0769(3) 1.0532(3) 0.0166(10) Uani 1 1 d . . . . .
O22 O 0.6549(3) 0.4966(2) 0.7154(2) 0.0084(9) Uani 1 1 d . . . . .
O23 O 0.4963(3) 0.4198(3) 0.7659(2) 0.0114(9) Uani 1 1 d . . . . .
O24 O 0.7090(3) 0.1613(2) 0.7885(2) 0.0108(9) Uani 1 1 d . . . . .
O25 O 0.5040(3) 0.2742(2) 0.9138(2) 0.0108(9) Uani 1 1 d . . . . .
O26 O 0.5261(3) 0.4122(2) 0.8952(2) 0.0114(9) Uani 1 1 d . . . . .
O27 O 0.5070(3) 0.5508(3) 0.7775(2) 0.0156(10) Uani 1 1 d . . . . .
O28 O 0.4139(3) 0.2918(2) 0.7946(2) 0.0114(9) Uani 1 1 d . . . . .
O29 O 0.8817(3) 0.3085(3) 0.5860(2) 0.0142(10) Uani 1 1 d . . . . .
O30 O 0.9452(3) 0.1800(3) 0.8690(2) 0.0133(10) Uani 1 1 d . . . . .
O31 O 0.3788(3) 0.4118(3) 0.6615(3) 0.0174(11) Uani 1 1 d . . . . .
O32 O 0.8936(3) 0.0845(3) 0.8140(3) 0.0170(10) Uani 1 1 d . . . . .
O33 O 0.6684(3) 0.2316(3) 0.9842(2) 0.0120(10) Uani 1 1 d . . . . .
O34 O 0.8389(3) 0.4951(3) 0.6599(2) 0.0135(10) Uani 1 1 d . . . . .
O35 O 0.3878(3) 0.1592(3) 0.9198(2) 0.0151(10) Uani 1 1 d . . . . .
O36 O 0.9371(3) 0.3757(2) 0.6684(2) 0.0127(10) Uani 1 1 d . . . . .
O37 O 0.8513(3) 0.1761(3) 0.9843(2) 0.0139(10) Uani 1 1 d . . . . .
O38 O 0.6892(3) 0.4920(3) 0.8421(3) 0.0145(10) Uani 1 1 d . . . . .
O39 O 0.6809(3) 0.5565(3) 0.5664(3) 0.0189(11) Uani 1 1 d . . . . .
O40 O 1.0289(3) 0.4646(3) 0.7173(3) 0.0156(10) Uani 1 1 d . . . . .
O41 O 0.6947(4) -0.0377(3) 0.4858(3) 0.0217(11) Uani 1 1 d . . . . .
H41B H 0.675760 -0.081822 0.501121 0.026 Uiso 1 1 d R U . . .
H41C H 0.727770 -0.025832 0.447081 0.026 Uiso 1 1 d R U . . .
O42 O 0.5740(4) -0.0604(3) 0.6086(3) 0.0307(14) Uani 1 1 d . . . . .
H42B H 0.576622 -0.088533 0.653454 0.037 Uiso 1 1 d R U . . .
H42C H 0.527602 -0.074603 0.591594 0.037 Uiso 1 1 d R U . . .
O43 O 0.5791(4) 0.0849(3) 0.6045(3) 0.0304(14) Uani 1 1 d . . . . .
H43D H 0.595321 0.111024 0.624264 0.036 Uiso 1 1 d R U . . .
H43E H 0.519681 0.071104 0.617544 0.036 Uiso 1 1 d R U . . .
O44 O 0.5920(4) -0.1432(3) 0.7489(3) 0.0284(13) Uani 1 1 d . . . . .
H44D H 0.645216 -0.142117 0.769269 0.034 Uiso 1 1 d R U . . .
H44E H 0.574866 -0.187937 0.766439 0.034 Uiso 1 1 d R U . . .
O45 O 0.7561(4) -0.1835(3) 0.8351(3) 0.0379(16) Uani 1 1 d . . . . .
H45D H 0.782231 -0.158131 0.852589 0.045 Uiso 1 1 d R U . . .
H45E H 0.777051 -0.227871 0.858379 0.045 Uiso 1 1 d R U . . .
O46 O 0.3919(4) 0.0601(4) 0.6657(4) 0.0478(17) Uani 1 1 d . . . . .
H46D H 0.342417 0.038163 0.660610 0.057 Uiso 1 1 d R U . . .
H46E H 0.376947 0.105893 0.647680 0.057 Uiso 1 1 d R U . . .
O51 O 0.7738(3) 0.1408(3) 0.5262(3) 0.0206(11) Uani 1 1 d . . . . .
O52 O 0.7970(4) 0.1013(3) 0.4449(3) 0.0206(11) Uani 1 1 d . . . . .
O53 O 1.0789(3) 0.3156(3) 0.4698(3) 0.0185(11) Uani 1 1 d . . . . .
O54 O 0.7949(3) 0.4509(3) 0.3828(3) 0.0158(10) Uani 1 1 d . . . . .
O55 O 0.8360(4) -0.0429(3) 0.5949(3) 0.0277(13) Uani 1 1 d . . . . .
O56 O 0.7558(4) -0.0094(3) 0.6677(3) 0.0227(12) Uani 1 1 d . . . . .
O57 O 0.8624(3) -0.1203(3) 0.9121(3) 0.0193(11) Uani 1 1 d . . . . .
O58 O 1.1385(4) 0.0151(3) 0.8128(3) 0.0241(12) Uani 1 1 d . . . . .
O59 O 0.5371(4) 0.2179(3) 0.4217(3) 0.0273(13) Uani 1 1 d . . . . .
O60 O 0.5751(3) 0.0998(3) 0.4564(2) 0.0157(10) Uani 1 1 d . . . . .
O61 O 0.7298(3) 0.3833(3) 0.1407(3) 0.0184(11) Uani 1 1 d . . . . .
O62 O 0.4156(3) 0.2988(3) 0.1698(3) 0.0166(10) Uani 1 1 d . . . . .
O63 O 0.7934(4) -0.0213(3) 0.3679(3) 0.0282(13) Uani 1 1 d . . . . .
O64 O 0.8453(4) 0.6770(3) -0.0734(4) 0.0410(16) Uani 1 1 d . . . . .
O65 O 0.3001(4) 0.2013(3) 0.5984(3) 0.0391(15) Uani 1 1 d . . . . .
N1 N 0.9418(4) 0.3879(3) 0.4207(3) 0.0129(12) Uani 1 1 d . . . . .
N2 N 1.0039(4) -0.0560(3) 0.8648(3) 0.0143(12) Uani 1 1 d . . . . .
N3 N 0.5740(4) 0.3386(3) 0.1510(3) 0.0109(11) Uani 1 1 d . . . . .
N4 N 0.5665(4) 0.3555(3) 0.4751(3) 0.0137(12) Uani 1 1 d . . . . .
N5 N 1.2148(4) 0.3982(4) 0.8551(4) 0.0221(15) Uani 1 1 d . . . . .
N6 N 0.4409(4) 0.0413(3) 1.1320(3) 0.0188(13) Uani 1 1 d . . . . .
N7 N 0.2153(5) 0.2981(4) 0.3099(4) 0.0363(18) Uani 1 1 d . . . . .
N8 N 0.9423(5) -0.0851(4) 0.3951(4) 0.0299(16) Uani 1 1 d . . . . .
N9 N 1.0134(4) 0.6670(4) -0.0813(4) 0.0245(15) Uani 1 1 d . . . . .
N10 N 0.2053(4) 0.2110(4) 0.6848(4) 0.0262(15) Uani 1 1 d . . . . .
C1 C 0.8052(5) 0.1510(4) 0.4647(4) 0.0149(14) Uani 1 1 d . . . . .
C2 C 0.8450(5) 0.2234(4) 0.4130(4) 0.0146(14) Uani 1 1 d . . . . .
C3 C 0.8434(5) 0.2485(4) 0.3403(4) 0.0166(15) Uani 1 1 d . . . . .
H3A H 0.820658 0.217880 0.322263 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8748(5) 0.3179(4) 0.2936(4) 0.0212(16) Uani 1 1 d . . . . .
H4A H 0.872229 0.333769 0.244498 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9104(5) 0.3649(4) 0.3187(4) 0.0157(14) Uani 1 1 d . . . . .
H5A H 0.932279 0.411828 0.287160 0.019 Uiso 1 1 calc R U . . .
C6 C 0.9122(4) 0.3390(4) 0.3930(4) 0.0115(13) Uani 1 1 d . . . . .
C7 C 0.8795(5) 0.2698(4) 0.4407(4) 0.0158(14) Uani 1 1 d . . . . .
H7A H 0.880029 0.253961 0.489861 0.019 Uiso 1 1 calc R U . . .
C8 C 1.0289(5) 0.3684(4) 0.4621(4) 0.0124(14) Uani 1 1 d . . . . .
C9 C 0.8732(5) 0.4438(4) 0.4130(3) 0.0116(13) Uani 1 1 d . . . . .
C10 C 0.9004(5) 0.4933(4) 0.4447(4) 0.0124(14) Uani 1 1 d . . . . .
C11 C 0.9879(4) 0.4766(4) 0.4847(3) 0.0112(13) Uani 1 1 d . . . . .
C12 C 1.0522(4) 0.4180(4) 0.4937(3) 0.0108(13) Uani 1 1 d . . . . .
C13 C 1.1386(5) 0.4046(4) 0.5322(4) 0.0129(14) Uani 1 1 d . . . . .
H13A H 1.181380 0.365827 0.537090 0.016 Uiso 1 1 calc R U . . .
C14 C 1.1621(5) 0.4492(4) 0.5640(4) 0.0147(14) Uani 1 1 d . . . . .
H14A H 1.219542 0.439600 0.590757 0.018 Uiso 1 1 calc R U . . .
C15 C 0.8314(5) -0.0379(4) 0.6530(4) 0.0179(15) Uani 1 1 d . . . . .
C16 C 0.9169(5) -0.0653(4) 0.7027(4) 0.0184(15) Uani 1 1 d . . . . .
C17 C 0.9961(6) -0.1041(5) 0.6906(4) 0.0280(19) Uani 1 1 d . . . . .
H17A H 0.995206 -0.114318 0.651865 0.034 Uiso 1 1 calc R U . . .
C18 C 1.0755(5) -0.1273(5) 0.7360(5) 0.030(2) Uani 1 1 d . . . . .
H18A H 1.128384 -0.153027 0.727468 0.036 Uiso 1 1 calc R U . . .
C19 C 1.0781(5) -0.1128(4) 0.7944(4) 0.0255(18) Uani 1 1 d . . . . .
H19A H 1.131405 -0.129747 0.825619 0.031 Uiso 1 1 calc R U . . .
C20 C 0.9995(5) -0.0726(4) 0.8055(4) 0.0168(15) Uani 1 1 d . . . . .
C21 C 0.9205(5) -0.0481(4) 0.7598(4) 0.0152(14) Uani 1 1 d . . . . .
H21A H 0.869310 -0.020054 0.766794 0.018 Uiso 1 1 calc R U . . .
C22 C 0.9261(5) -0.0816(4) 0.9155(4) 0.0159(15) Uani 1 1 d . . . . .
C23 C 1.0785(5) -0.0075(4) 0.8616(4) 0.0134(14) Uani 1 1 d . . . . .
C24 C 1.0772(5) 0.0138(4) 0.9201(4) 0.0170(15) Uani 1 1 d . . . . .
C25 C 1.0017(5) -0.0108(4) 0.9721(4) 0.0139(14) Uani 1 1 d . . . . .
C26 C 0.9260(4) -0.0577(4) 0.9725(4) 0.0121(13) Uani 1 1 d . . . . .
C27 C 0.8518(5) -0.0803(4) 1.0233(4) 0.0176(15) Uani 1 1 d . . . . .
H27A H 0.801728 -0.109873 1.021744 0.021 Uiso 1 1 calc R U . . .
C28 C 0.8510(5) -0.0589(4) 1.0784(4) 0.0156(14) Uani 1 1 d . . . . .
H28A H 0.801287 -0.075451 1.113736 0.019 Uiso 1 1 calc R U . . .
C29 C 0.5713(5) 0.1676(4) 0.4098(4) 0.0164(15) Uani 1 1 d . . . . .
C30 C 0.6022(4) 0.1840(4) 0.3354(4) 0.0129(14) Uani 1 1 d . . . . .
C31 C 0.6447(5) 0.1302(4) 0.3197(4) 0.0171(15) Uani 1 1 d . . . . .
H31A H 0.658103 0.083208 0.356684 0.020 Uiso 1 1 calc R U . . .
C32 C 0.6677(5) 0.1457(4) 0.2484(4) 0.0185(15) Uani 1 1 d . . . . .
H32A H 0.697047 0.109239 0.238736 0.022 Uiso 1 1 calc R U . . .
C33 C 0.6471(5) 0.2146(4) 0.1929(4) 0.0172(15) Uani 1 1 d . . . . .
H33A H 0.661420 0.224830 0.145644 0.021 Uiso 1 1 calc R U . . .
C34 C 0.6043(5) 0.2690(4) 0.2087(4) 0.0132(14) Uani 1 1 d . . . . .
C35 C 0.5835(4) 0.2546(4) 0.2785(3) 0.0115(13) Uani 1 1 d . . . . .
H35A H 0.556894 0.291924 0.288054 0.014 Uiso 1 1 calc R U . . .
C36 C 0.6468(5) 0.3920(4) 0.1169(4) 0.0142(14) Uani 1 1 d . . . . .
C37 C 0.4731(5) 0.3469(4) 0.1338(4) 0.0137(14) Uani 1 1 d . . . . .
C38 C 0.4427(5) 0.4161(4) 0.0714(3) 0.0119(13) Uani 1 1 d . . . . .
C39 C 0.5147(5) 0.4681(4) 0.0311(3) 0.0118(13) Uani 1 1 d . . . . .
C40 C 0.6149(5) 0.4586(4) 0.0518(3) 0.0110(13) Uani 1 1 d . . . . .
C41 C 0.6842(5) 0.5091(4) 0.0107(4) 0.0130(14) Uani 1 1 d . . . . .
H41A H 0.750631 0.501047 0.023935 0.016 Uiso 1 1 calc R U . . .
C42 C 0.6560(4) 0.5728(4) -0.0511(3) 0.0119(13) Uani 1 1 d . . . . .
H42A H 0.703223 0.607369 -0.078317 0.014 Uiso 1 1 calc R U . . .
C43 C 0.6572(5) 0.3079(4) 0.4967(4) 0.0202(16) Uani 1 1 d . . . . .
H43A H 0.651348 0.268530 0.484237 0.030 Uiso 1 1 calc R U . . .
H43B H 0.714187 0.336702 0.472335 0.030 Uiso 1 1 calc R U . . .
H43C H 0.665146 0.287667 0.547573 0.030 Uiso 1 1 calc R U . . .
C44 C 0.5742(5) 0.4172(4) 0.4941(4) 0.0222(17) Uani 1 1 d . . . . .
H44A H 0.514900 0.447662 0.479789 0.033 Uiso 1 1 calc R U . . .
H44B H 0.581909 0.397214 0.544930 0.033 Uiso 1 1 calc R U . . .
H44C H 0.630950 0.446248 0.469693 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5541(5) 0.3869(4) 0.3953(4) 0.0190(15) Uani 1 1 d . . . . .
H45A H 0.495179 0.417911 0.381146 0.028 Uiso 1 1 calc R U . . .
H45B H 0.611130 0.415604 0.370902 0.028 Uiso 1 1 calc R U . . .
H45C H 0.548209 0.347363 0.383128 0.028 Uiso 1 1 calc R U . . .
C46 C 0.4786(5) 0.3091(4) 0.5142(4) 0.0177(15) Uani 1 1 d . . . . .
H46A H 0.418778 0.339200 0.500744 0.027 Uiso 1 1 calc R U . . .
H46B H 0.473452 0.269644 0.501686 0.027 Uiso 1 1 calc R U . . .
H46C H 0.487366 0.288903 0.564932 0.027 Uiso 1 1 calc R U . . .
C47 C 1.2826(6) 0.3565(6) 0.9160(5) 0.049(3) Uani 1 1 d . . . . .
H47A H 1.295437 0.385948 0.939596 0.073 Uiso 1 1 calc R U . . .
H47B H 1.251914 0.311468 0.949494 0.073 Uiso 1 1 calc R U . . .
H47C H 1.344215 0.345220 0.898443 0.073 Uiso 1 1 calc R U . . .
C48 C 1.2631(6) 0.4678(5) 0.8009(6) 0.045(3) Uani 1 1 d . . . . .
H48A H 1.275366 0.498967 0.822747 0.067 Uiso 1 1 calc R U . . .
H48B H 1.325092 0.455540 0.784542 0.067 Uiso 1 1 calc R U . . .
H48C H 1.219777 0.493352 0.760996 0.067 Uiso 1 1 calc R U . . .
C49 C 1.1200(5) 0.4179(5) 0.8819(4) 0.0266(19) Uani 1 1 d . . . . .
H49A H 1.134246 0.448256 0.904137 0.040 Uiso 1 1 calc R U . . .
H49B H 1.076212 0.444383 0.842417 0.040 Uiso 1 1 calc R U . . .
H49C H 1.088720 0.373581 0.916279 0.040 Uiso 1 1 calc R U . . .
C50 C 1.1967(5) 0.3512(5) 0.8202(5) 0.0273(19) Uani 1 1 d . . . . .
H50A H 1.153011 0.377017 0.780500 0.041 Uiso 1 1 calc R U . . .
H50B H 1.258894 0.339945 0.803161 0.041 Uiso 1 1 calc R U . . .
H50C H 1.166594 0.306193 0.854212 0.041 Uiso 1 1 calc R U . . .
C51 C 0.4500(6) 0.1228(4) 1.0949(4) 0.0259(17) Uani 1 1 d . . . . .
H51A H 0.398735 0.144433 1.059946 0.039 Uiso 1 1 calc R U . . .
H51B H 0.443153 0.141394 1.129393 0.039 Uiso 1 1 calc R U . . .
H51C H 0.514119 0.135438 1.071538 0.039 Uiso 1 1 calc R U . . .
C52 C 0.4492(6) 0.0135(4) 1.0777(4) 0.0265(18) Uani 1 1 d . . . . .
H52A H 0.443328 -0.039221 1.101202 0.040 Uiso 1 1 calc R U . . .
H52B H 0.396926 0.035430 1.043543 0.040 Uiso 1 1 calc R U . . .
H52C H 0.512643 0.026397 1.053375 0.040 Uiso 1 1 calc R U . . .
C53 C 0.3412(5) 0.0219(4) 1.1691(4) 0.0245(17) Uani 1 1 d . . . . .
H53A H 0.335085 -0.030796 1.193083 0.037 Uiso 1 1 calc R U . . .
H53B H 0.335094 0.040475 1.203523 0.037 Uiso 1 1 calc R U . . .
H53C H 0.289593 0.043601 1.134349 0.037 Uiso 1 1 calc R U . . .
C54 C 0.5202(5) 0.0073(4) 1.1865(4) 0.0246(17) Uani 1 1 d . . . . .
H54A H 0.513886 -0.045377 1.210235 0.037 Uiso 1 1 calc R U . . .
H54B H 0.584402 0.019725 1.163198 0.037 Uiso 1 1 calc R U . . .
H54C H 0.513436 0.025681 1.221052 0.037 Uiso 1 1 calc R U . . .
C55 C 0.1821(8) 0.3115(9) 0.2381(7) 0.089(5) Uani 1 1 d . . . . .
H55A H 0.197200 0.268707 0.231556 0.134 Uiso 1 1 calc R U . . .
H55B H 0.111504 0.321382 0.234583 0.134 Uiso 1 1 calc R U . . .
H55C H 0.215995 0.353256 0.201789 0.134 Uiso 1 1 calc R U . . .
C56 C 0.3238(6) 0.2845(7) 0.3144(6) 0.058(3) Uani 1 1 d . . . . .
H56A H 0.339719 0.241036 0.309141 0.087 Uiso 1 1 calc R U . . .
H56B H 0.356416 0.326117 0.276965 0.087 Uiso 1 1 calc R U . . .
H56C H 0.345896 0.277521 0.360185 0.087 Uiso 1 1 calc R U . . .
C57 C 0.1601(6) 0.2353(5) 0.3653(6) 0.048(3) Uani 1 1 d . . . . .
H57A H 0.175571 0.191555 0.360362 0.073 Uiso 1 1 calc R U . . .
H57B H 0.178960 0.227518 0.412002 0.073 Uiso 1 1 calc R U . . .
H57C H 0.089784 0.245968 0.359604 0.073 Uiso 1 1 calc R U . . .
C58 C 0.1909(7) 0.3646(5) 0.3180(6) 0.045(3) Uani 1 1 d . . . . .
H58A H 0.120148 0.373533 0.314991 0.067 Uiso 1 1 calc R U . . .
H58B H 0.213089 0.357644 0.363721 0.067 Uiso 1 1 calc R U . . .
H58C H 0.223610 0.406239 0.280501 0.067 Uiso 1 1 calc R U . . .
C59 C 0.8633(5) -0.0529(5) 0.3534(4) 0.0259(18) Uani 1 1 d . . . . .
H59A H 0.861352 -0.054592 0.309975 0.031 Uiso 1 1 calc R U . . .
C60 C 1.0196(6) -0.1241(5) 0.3744(5) 0.033(2) Uani 1 1 d . . . . .
H60A H 1.069832 -0.143400 0.410391 0.050 Uiso 1 1 calc R U . . .
H60B H 0.990562 -0.163982 0.369745 0.050 Uiso 1 1 calc R U . . .
H60C H 1.049267 -0.090509 0.329320 0.050 Uiso 1 1 calc R U . . .
C61 C 0.9535(7) -0.0834(6) 0.4637(5) 0.048(3) Uani 1 1 d . . . . .
H61A H 1.014049 -0.109062 0.485834 0.072 Uiso 1 1 calc R U . . .
H61B H 0.955889 -0.033067 0.455310 0.072 Uiso 1 1 calc R U . . .
H61C H 0.897862 -0.106956 0.494830 0.072 Uiso 1 1 calc R U . . .
C62 C 0.9298(6) 0.7005(5) -0.0768(5) 0.0306(19) Uani 1 1 d . . . . .
H62A H 0.934963 0.745571 -0.076185 0.037 Uiso 1 1 calc R U . . .
C63 C 1.0147(6) 0.5962(4) -0.0820(5) 0.0295(19) Uani 1 1 d . . . . .
H63A H 1.082301 0.581246 -0.085534 0.044 Uiso 1 1 calc R U . . .
H63B H 0.984299 0.560027 -0.038615 0.044 Uiso 1 1 calc R U . . .
H63C H 0.978283 0.600662 -0.122485 0.044 Uiso 1 1 calc R U . . .
C64 C 1.1104(5) 0.7008(5) -0.0882(5) 0.0301(19) Uani 1 1 d . . . . .
H64A H 1.162275 0.668501 -0.090716 0.045 Uiso 1 1 calc R U . . .
H64B H 1.112036 0.747158 -0.131111 0.045 Uiso 1 1 calc R U . . .
H64C H 1.120307 0.708964 -0.047386 0.045 Uiso 1 1 calc R U . . .
C65 C 0.2190(6) 0.2160(4) 0.6208(5) 0.0274(18) Uani 1 1 d . . . . .
H65A H 0.165310 0.231438 0.590001 0.033 Uiso 1 1 calc R U . . .
C66 C 0.2869(6) 0.1859(7) 0.7357(5) 0.055(3) Uani 1 1 d . . . . .
H66A H 0.264501 0.185390 0.779741 0.083 Uiso 1 1 calc R U . . .
H66B H 0.308310 0.136983 0.744905 0.083 Uiso 1 1 calc R U . . .
H66C H 0.341623 0.218826 0.715890 0.083 Uiso 1 1 calc R U . . .
C67 C 0.1113(6) 0.2266(6) 0.7088(6) 0.045(2) Uani 1 1 d . . . . .
H67A H 0.116851 0.219654 0.756970 0.067 Uiso 1 1 calc R U . . .
H67B H 0.091196 0.276724 0.677958 0.067 Uiso 1 1 calc R U . . .
H67C H 0.062563 0.193794 0.707728 0.067 Uiso 1 1 calc R U . . .
O47 O 0.6494(5) -0.1768(4) 0.5170(4) 0.031(2) Uani 0.814(12) 1 d . . P . .
O47B O 0.5881(17) -0.1299(14) 0.4589(13) 0.015(7) Uiso 0.186(12) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O42 2.324(5) . ?
Tb1 O41 2.341(4) . ?
Tb1 O60 2.347(4) . ?
Tb1 O51 2.374(5) . ?
Tb1 O43 2.375(5) . ?
Tb1 O55 2.406(5) . ?
Tb1 O52 2.443(5) . ?
Tb1 O56 2.443(5) . ?
Tb1 C1 2.756(7) . ?
Tb1 C15 2.787(7) . ?
Si1 O4 1.614(5) . ?
Si1 O3 1.618(4) . ?
Si1 O2 1.624(4) . ?
Si1 O1 1.627(4) . ?
W1 O17 1.715(4) . ?
W1 O24 1.889(4) . ?
W1 O13 1.904(4) . ?
W1 O12 1.922(4) . ?
W1 O19 1.931(4) . ?
W1 O1 2.320(4) . ?
W2 O29 1.696(4) . ?
W2 O13 1.906(4) . ?
W2 O6 1.908(4) . ?
W2 O18 1.911(4) . ?
W2 O36 1.920(4) . ?
W2 O4 2.354(4) . ?
W3 O32 1.712(5) . ?
W3 O6 1.898(5) . ?
W3 O30 1.904(4) . ?
W3 O24 1.923(4) . ?
W3 O7 1.932(4) . ?
W3 O2 2.353(4) . ?
W4 O39 1.709(5) . ?
W4 O34 1.907(4) . ?
W4 O22 1.910(4) . ?
W4 O18 1.921(4) . ?
W4 O11 1.924(4) . ?
W4 O4 2.355(4) . ?
W5 O31 1.708(4) . ?
W5 O11 1.892(4) . ?
W5 O19 1.912(4) . ?
W5 O23 1.916(4) . ?
W5 O28 1.923(5) . ?
W5 O1 2.356(4) . ?
W6 O35 1.712(4) . ?
W6 O25 1.896(4) . ?
W6 O5 1.908(4) . ?
W6 O28 1.915(4) . ?
W6 O12 1.918(4) . ?
W6 O1 2.355(4) . ?
W7 O8 1.700(5) . ?
W7 O33 1.893(4) . ?
W7 O9 1.914(4) . ?
W7 O25 1.915(4) . ?
W7 O26 1.933(4) . ?
W7 O3 2.335(4) . ?
W8 O40 1.713(4) . ?
W8 O10 1.896(5) . ?
W8 O15 1.917(4) . ?
W8 O36 1.919(4) . ?
W8 O34 1.925(5) . ?
W8 O4 2.334(4) . ?
W9 O27 1.701(5) . ?
W9 O26 1.903(5) . ?
W9 O23 1.905(4) . ?
W9 O22 1.917(4) . ?
W9 O38 1.926(4) . ?
W9 O3 2.358(4) . ?
W10 O21 1.712(5) . ?
W10 O7 1.896(4) . ?
W10 O5 1.914(4) . ?
W10 O33 1.924(4) . ?
W10 O37 1.927(4) . ?
W10 O2 2.343(4) . ?
W11 O20 1.704(4) . ?
W11 O15 1.898(4) . ?
W11 O14 1.912(5) . ?
W11 O38 1.912(5) . ?
W11 O9 1.920(4) . ?
W11 O3 2.350(4) . ?
W12 O16 1.706(4) . ?
W12 O14 1.899(4) . ?
W12 O37 1.907(5) . ?
W12 O10 1.922(4) . ?
W12 O30 1.932(4) . ?
W12 O2 2.336(4) . ?
O51 C1 1.270(8) . ?
O52 C1 1.272(7) . ?
O53 C8 1.198(8) . ?
O54 C9 1.215(7) . ?
O55 C15 1.269(8) . ?
O56 C15 1.254(8) . ?
O57 C22 1.209(7) . ?
O58 C23 1.205(8) . ?
O59 C29 1.235(8) . ?
O60 C29 1.276(8) . ?
O61 C36 1.210(7) . ?
O62 C37 1.210(8) . ?
O63 C59 1.229(9) . ?
O64 C62 1.234(8) . ?
O65 C65 1.254(9) . ?
N1 C9 1.394(8) . ?
N1 C8 1.412(8) . ?
N1 C6 1.440(7) . ?
N2 C22 1.398(9) . ?
N2 C23 1.411(8) . ?
N2 C20 1.436(8) . ?
N3 C37 1.397(8) . ?
N3 C36 1.403(8) . ?
N3 C34 1.435(8) . ?
N4 C43 1.477(8) . ?
N4 C44 1.492(8) . ?
N4 C46 1.505(8) . ?
N4 C45 1.506(8) . ?
N5 C50 1.480(8) . ?
N5 C47 1.487(10) . ?
N5 C49 1.492(9) . ?
N5 C48 1.504(11) . ?
N6 C51 1.484(9) . ?
N6 C54 1.490(9) . ?
N6 C52 1.491(9) . ?
N6 C53 1.497(9) . ?
N7 C58 1.470(11) . ?
N7 C56 1.472(11) . ?
N7 C57 1.478(12) . ?
N7 C55 1.482(12) . ?
N8 C59 1.344(10) . ?
N8 C60 1.462(10) . ?
N8 C61 1.470(10) . ?
N9 C62 1.318(10) . ?
N9 C63 1.451(9) . ?
N9 C64 1.467(9) . ?
N10 C65 1.308(10) . ?
N10 C67 1.425(10) . ?
N10 C66 1.462(10) . ?
C1 C2 1.480(10) . ?
C2 C3 1.370(9) . ?
C2 C7 1.415(8) . ?
C3 C4 1.371(10) . ?
C4 C5 1.393(9) . ?
C5 C6 1.401(9) . ?
C6 C7 1.379(10) . ?
C8 C12 1.489(8) . ?
C9 C10 1.503(8) . ?
C10 C14 1.364(9) 2_766 ?
C10 C11 1.403(8) . ?
C11 C12 1.393(9) . ?
C11 C11 1.428(11) 2_766 ?
C12 C13 1.382(8) . ?
C13 C14 1.402(8) . ?
C15 C16 1.488(9) . ?
C16 C17 1.389(10) . ?
C16 C21 1.401(9) . ?
C17 C18 1.372(10) . ?
C18 C19 1.391(10) . ?
C19 C20 1.395(10) . ?
C20 C21 1.372(9) . ?
C22 C26 1.489(9) . ?
C23 C24 1.480(9) . ?
C24 C28 1.367(9) 2_757 ?
C24 C25 1.391(10) . ?
C25 C26 1.417(9) . ?
C25 C25 1.432(12) 2_757 ?
C26 C27 1.362(9) . ?
C27 C28 1.413(9) . ?
C29 C30 1.489(9) . ?
C30 C31 1.385(9) . ?
C30 C35 1.406(9) . ?
C31 C32 1.407(10) . ?
C32 C33 1.377(10) . ?
C33 C34 1.399(9) . ?
C34 C35 1.378(9) . ?
C36 C40 1.479(9) . ?
C37 C38 1.472(9) . ?
C38 C42 1.384(8) 2_665 ?
C38 C39 1.403(9) . ?
C39 C40 1.407(8) . ?
C39 C39 1.409(13) 2_665 ?
C40 C41 1.367(9) . ?
C41 C42 1.400(9) . ?
O47 O47B 1.42(2) . ?

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
_geom_angle_publ_flag
O42 Tb1 O41 75.64(18) . . ?
O42 Tb1 O60 91.90(18) . . ?
O41 Tb1 O60 79.49(17) . . ?
O42 Tb1 O51 154.16(18) . . ?
O41 Tb1 O51 130.15(17) . . ?
O60 Tb1 O51 91.82(16) . . ?
O42 Tb1 O43 77.09(19) . . ?
O41 Tb1 O43 144.02(16) . . ?
O60 Tb1 O43 78.42(17) . . ?
O51 Tb1 O43 78.65(17) . . ?
O42 Tb1 O55 96.85(19) . . ?
O41 Tb1 O55 77.86(16) . . ?
O60 Tb1 O55 152.80(17) . . ?
O51 Tb1 O55 91.37(17) . . ?
O43 Tb1 O55 128.63(18) . . ?
O42 Tb1 O52 150.70(16) . . ?
O41 Tb1 O52 75.70(16) . . ?
O60 Tb1 O52 76.98(16) . . ?
O51 Tb1 O52 54.60(15) . . ?
O43 Tb1 O52 125.51(18) . . ?
O55 Tb1 O52 82.99(18) . . ?
O42 Tb1 O56 83.78(17) . . ?
O41 Tb1 O56 124.13(17) . . ?
O60 Tb1 O56 153.45(16) . . ?
O51 Tb1 O56 81.53(17) . . ?
O43 Tb1 O56 75.07(18) . . ?
O55 Tb1 O56 53.57(17) . . ?
O52 Tb1 O56 117.83(16) . . ?
O42 Tb1 C1 172.97(19) . . ?
O41 Tb1 C1 103.16(18) . . ?
O60 Tb1 C1 81.07(17) . . ?
O51 Tb1 C1 27.39(17) . . ?
O43 Tb1 C1 101.03(19) . . ?
O55 Tb1 C1 89.61(19) . . ?
O52 Tb1 C1 27.48(16) . . ?
O56 Tb1 C1 102.38(18) . . ?
O42 Tb1 C15 92.5(2) . . ?
O41 Tb1 C15 102.57(19) . . ?
O60 Tb1 C15 175.49(18) . . ?
O51 Tb1 C15 83.78(19) . . ?
O43 Tb1 C15 101.62(19) . . ?
O55 Tb1 C15 27.04(18) . . ?
O52 Tb1 C15 99.55(19) . . ?
O56 Tb1 C15 26.71(18) . . ?
C1 Tb1 C15 94.5(2) . . ?
O4 Si1 O3 109.9(2) . . ?
O4 Si1 O2 109.3(2) . . ?
O3 Si1 O2 109.3(2) . . ?
O4 Si1 O1 109.3(2) . . ?
O3 Si1 O1 109.7(2) . . ?
O2 Si1 O1 109.2(2) . . ?
O17 W1 O24 101.5(2) . . ?
O17 W1 O13 101.7(2) . . ?
O24 W1 O13 86.42(19) . . ?
O17 W1 O12 99.90(19) . . ?
O24 W1 O12 89.61(19) . . ?
O13 W1 O12 158.35(17) . . ?
O17 W1 O19 100.0(2) . . ?
O24 W1 O19 158.54(17) . . ?
O13 W1 O19 88.35(18) . . ?
O12 W1 O19 87.63(19) . . ?
O17 W1 O1 171.31(18) . . ?
O24 W1 O1 84.86(16) . . ?
O13 W1 O1 84.47(16) . . ?
O12 W1 O1 73.98(16) . . ?
O19 W1 O1 73.93(16) . . ?
O29 W2 O13 102.21(19) . . ?
O29 W2 O6 102.2(2) . . ?
O13 W2 O6 85.08(18) . . ?
O29 W2 O18 100.9(2) . . ?
O13 W2 O18 89.02(18) . . ?
O6 W2 O18 156.88(18) . . ?
O29 W2 O36 100.63(19) . . ?
O13 W2 O36 157.13(18) . . ?
O6 W2 O36 88.92(18) . . ?
O18 W2 O36 87.91(18) . . ?
O29 W2 O4 172.25(19) . . ?
O13 W2 O4 83.49(16) . . ?
O6 W2 O4 83.38(16) . . ?
O18 W2 O4 73.74(17) . . ?
O36 W2 O4 73.90(16) . . ?
O32 W3 O6 101.7(2) . . ?
O32 W3 O30 101.2(2) . . ?
O6 W3 O30 90.56(18) . . ?
O32 W3 O24 101.40(19) . . ?
O6 W3 O24 85.33(18) . . ?
O30 W3 O24 157.36(18) . . ?
O32 W3 O7 100.6(2) . . ?
O6 W3 O7 157.43(18) . . ?
O30 W3 O7 88.15(18) . . ?
O24 W3 O7 87.23(18) . . ?
O32 W3 O2 171.86(19) . . ?
O6 W3 O2 84.96(17) . . ?
O30 W3 O2 73.84(16) . . ?
O24 W3 O2 83.61(15) . . ?
O7 W3 O2 73.04(17) . . ?
O39 W4 O34 100.5(2) . . ?
O39 W4 O22 101.4(2) . . ?
O34 W4 O22 90.24(17) . . ?
O39 W4 O18 100.0(2) . . ?
O34 W4 O18 88.27(18) . . ?
O22 W4 O18 158.47(19) . . ?
O39 W4 O11 101.25(19) . . ?
O34 W4 O11 158.22(19) . . ?
O22 W4 O11 85.12(17) . . ?
O18 W4 O11 88.35(17) . . ?
O39 W4 O4 171.41(19) . . ?
O34 W4 O4 73.98(17) . . ?
O22 W4 O4 85.39(17) . . ?
O18 W4 O4 73.55(17) . . ?
O11 W4 O4 84.43(16) . . ?
O31 W5 O11 102.6(2) . . ?
O31 W5 O19 100.63(19) . . ?
O11 W5 O19 89.88(18) . . ?
O31 W5 O23 101.51(19) . . ?
O11 W5 O23 85.83(18) . . ?
O19 W5 O23 157.86(17) . . ?
O31 W5 O28 99.8(2) . . ?
O11 W5 O28 157.57(17) . . ?
O19 W5 O28 87.62(19) . . ?
O23 W5 O28 88.13(19) . . ?
O31 W5 O1 170.54(18) . . ?
O11 W5 O1 84.92(16) . . ?
O19 W5 O1 73.38(16) . . ?
O23 W5 O1 84.60(16) . . ?
O28 W5 O1 73.00(16) . . ?
O35 W6 O25 102.5(2) . . ?
O35 W6 O5 101.8(2) . . ?
O25 W6 O5 85.46(18) . . ?
O35 W6 O28 100.7(2) . . ?
O25 W6 O28 89.48(18) . . ?
O5 W6 O28 157.59(19) . . ?
O35 W6 O12 100.4(2) . . ?
O25 W6 O12 157.03(18) . . ?
O5 W6 O12 88.33(18) . . ?
O28 W6 O12 87.89(19) . . ?
O35 W6 O1 171.01(17) . . ?
O25 W6 O1 84.19(16) . . ?
O5 W6 O1 84.60(17) . . ?
O28 W6 O1 73.16(16) . . ?
O12 W6 O1 73.21(16) . . ?
O8 W7 O33 101.4(2) . . ?
O8 W7 O9 101.07(19) . . ?
O33 W7 O9 90.14(19) . . ?
O8 W7 O25 101.05(19) . . ?
O33 W7 O25 85.65(18) . . ?
O9 W7 O25 157.88(18) . . ?
O8 W7 O26 100.4(2) . . ?
O33 W7 O26 158.10(19) . . ?
O9 W7 O26 87.47(18) . . ?
O25 W7 O26 88.42(18) . . ?
O8 W7 O3 171.92(19) . . ?
O33 W7 O3 84.95(17) . . ?
O9 W7 O3 73.73(16) . . ?
O25 W7 O3 84.26(16) . . ?
O26 W7 O3 73.49(17) . . ?
O40 W8 O10 101.8(2) . . ?
O40 W8 O15 100.35(19) . . ?
O10 W8 O15 86.20(19) . . ?
O40 W8 O36 100.5(2) . . ?
O10 W8 O36 90.50(18) . . ?
O15 W8 O36 159.08(17) . . ?
O40 W8 O34 99.7(2) . . ?
O10 W8 O34 158.38(17) . . ?
O15 W8 O34 87.72(18) . . ?
O36 W8 O34 87.81(19) . . ?
O40 W8 O4 171.97(19) . . ?
O10 W8 O4 84.62(16) . . ?
O15 W8 O4 84.72(15) . . ?
O36 W8 O4 74.39(16) . . ?
O34 W8 O4 74.17(16) . . ?
O27 W9 O26 100.8(2) . . ?
O27 W9 O23 101.85(19) . . ?
O26 W9 O23 89.85(18) . . ?
O27 W9 O22 101.8(2) . . ?
O26 W9 O22 157.43(18) . . ?
O23 W9 O22 85.04(17) . . ?
O27 W9 O38 100.29(19) . . ?
O26 W9 O38 88.33(19) . . ?
O23 W9 O38 157.72(19) . . ?
O22 W9 O38 88.17(18) . . ?
O27 W9 O3 171.51(17) . . ?
O26 W9 O3 73.44(17) . . ?
O23 W9 O3 84.56(16) . . ?
O22 W9 O3 84.18(17) . . ?
O38 W9 O3 73.64(16) . . ?
O21 W10 O7 101.4(2) . . ?
O21 W10 O5 101.2(2) . . ?
O7 W10 O5 90.00(18) . . ?
O21 W10 O33 101.7(2) . . ?
O7 W10 O33 156.9(2) . . ?
O5 W10 O33 85.44(17) . . ?
O21 W10 O37 100.2(2) . . ?
O7 W10 O37 88.26(18) . . ?
O5 W10 O37 158.4(2) . . ?
O33 W10 O37 87.74(18) . . ?
O21 W10 O2 172.12(17) . . ?
O7 W10 O2 73.88(17) . . ?
O5 W10 O2 85.25(17) . . ?
O33 W10 O2 83.14(17) . . ?
O37 W10 O2 73.58(16) . . ?
O20 W11 O15 101.6(2) . . ?
O20 W11 O14 102.1(2) . . ?
O15 W11 O14 85.43(19) . . ?
O20 W11 O38 100.4(2) . . ?
O15 W11 O38 89.62(19) . . ?
O14 W11 O38 157.53(17) . . ?
O20 W11 O9 100.7(2) . . ?
O15 W11 O9 157.58(16) . . ?
O14 W11 O9 88.1(2) . . ?
O38 W11 O9 88.2(2) . . ?
O20 W11 O3 171.74(18) . . ?
O15 W11 O3 84.67(15) . . ?
O14 W11 O3 83.65(16) . . ?
O38 W11 O3 74.06(16) . . ?
O9 W11 O3 73.28(16) . . ?
O16 W12 O14 101.5(2) . . ?
O16 W12 O37 100.5(2) . . ?
O14 W12 O37 91.2(2) . . ?
O16 W12 O10 101.4(2) . . ?
O14 W12 O10 84.9(2) . . ?
O37 W12 O10 158.03(17) . . ?
O16 W12 O30 100.5(2) . . ?
O14 W12 O30 157.74(17) . . ?
O37 W12 O30 88.00(19) . . ?
O10 W12 O30 87.56(19) . . ?
O16 W12 O2 172.11(19) . . ?
O14 W12 O2 84.59(15) . . ?
O37 W12 O2 74.10(16) . . ?
O10 W12 O2 84.00(16) . . ?
O30 W12 O2 73.80(16) . . ?
Si1 O1 W1 124.5(2) . . ?
Si1 O1 W6 124.4(2) . . ?
W1 O1 W6 91.46(14) . . ?
Si1 O1 W5 124.0(2) . . ?
W1 O1 W5 91.48(13) . . ?
W6 O1 W5 91.22(14) . . ?
Si1 O2 W12 124.6(2) . . ?
Si1 O2 W10 125.1(2) . . ?
W12 O2 W10 91.11(14) . . ?
Si1 O2 W3 124.0(2) . . ?
W12 O2 W3 91.00(14) . . ?
W10 O2 W3 90.97(15) . . ?
Si1 O3 W7 124.2(2) . . ?
Si1 O3 W11 124.5(2) . . ?
W7 O3 W11 91.24(14) . . ?
Si1 O3 W9 124.9(2) . . ?
W7 O3 W9 91.20(14) . . ?
W11 O3 W9 90.71(14) . . ?
Si1 O4 W8 124.5(2) . . ?
Si1 O4 W2 125.5(2) . . ?
W8 O4 W2 90.83(14) . . ?
Si1 O4 W4 124.2(2) . . ?
W8 O4 W4 90.72(15) . . ?
W2 O4 W4 90.72(15) . . ?
W6 O5 W10 151.5(2) . . ?
W3 O6 W2 153.0(2) . . ?
W10 O7 W3 122.1(2) . . ?
W7 O9 W11 121.7(2) . . ?
W8 O10 W12 151.6(2) . . ?
W5 O11 W4 151.5(2) . . ?
W6 O12 W1 121.3(2) . . ?
W1 O13 W2 151.9(2) . . ?
W12 O14 W11 153.0(3) . . ?
W11 O15 W8 151.0(3) . . ?
W2 O18 W4 122.0(2) . . ?
W5 O19 W1 121.2(2) . . ?
W4 O22 W9 151.9(2) . . ?
W9 O23 W5 151.8(2) . . ?
W1 O24 W3 151.2(3) . . ?
W6 O25 W7 152.2(2) . . ?
W9 O26 W7 121.9(2) . . ?
W6 O28 W5 122.6(2) . . ?
W3 O30 W12 121.3(2) . . ?
W7 O33 W10 151.8(2) . . ?
W4 O34 W8 121.1(2) . . ?
W8 O36 W2 120.9(2) . . ?
W12 O37 W10 121.2(2) . . ?
W11 O38 W9 121.6(2) . . ?
C1 O51 Tb1 93.3(4) . . ?
C1 O52 Tb1 90.1(4) . . ?
C15 O55 Tb1 93.5(4) . . ?
C15 O56 Tb1 92.1(4) . . ?
C29 O60 Tb1 131.8(4) . . ?
C9 N1 C8 126.0(5) . . ?
C9 N1 C6 115.9(5) . . ?
C8 N1 C6 117.4(5) . . ?
C22 N2 C23 125.7(5) . . ?
C22 N2 C20 116.7(5) . . ?
C23 N2 C20 117.0(6) . . ?
C37 N3 C36 125.7(6) . . ?
C37 N3 C34 116.2(5) . . ?
C36 N3 C34 118.0(5) . . ?
C43 N4 C44 110.2(5) . . ?
C43 N4 C46 108.3(5) . . ?
C44 N4 C46 109.6(5) . . ?
C43 N4 C45 109.3(5) . . ?
C44 N4 C45 109.4(6) . . ?
C46 N4 C45 110.0(5) . . ?
C50 N5 C47 107.9(6) . . ?
C50 N5 C49 111.5(5) . . ?
C47 N5 C49 109.7(6) . . ?
C50 N5 C48 108.4(6) . . ?
C47 N5 C48 110.2(7) . . ?
C49 N5 C48 109.1(6) . . ?
C51 N6 C54 109.9(5) . . ?
C51 N6 C52 108.9(6) . . ?
C54 N6 C52 110.7(6) . . ?
C51 N6 C53 109.3(6) . . ?
C54 N6 C53 108.9(6) . . ?
C52 N6 C53 109.2(6) . . ?
C58 N7 C56 109.4(7) . . ?
C58 N7 C57 109.0(7) . . ?
C56 N7 C57 112.3(8) . . ?
C58 N7 C55 107.9(9) . . ?
C56 N7 C55 109.2(8) . . ?
C57 N7 C55 108.9(8) . . ?
C59 N8 C60 121.1(6) . . ?
C59 N8 C61 121.4(7) . . ?
C60 N8 C61 117.5(7) . . ?
C62 N9 C63 122.3(6) . . ?
C62 N9 C64 121.4(7) . . ?
C63 N9 C64 116.4(6) . . ?
C65 N10 C67 122.4(7) . . ?
C65 N10 C66 120.1(7) . . ?
C67 N10 C66 117.4(7) . . ?
O51 C1 O52 120.8(6) . . ?
O51 C1 C2 120.2(6) . . ?
O52 C1 C2 118.8(6) . . ?
O51 C1 Tb1 59.3(3) . . ?
O52 C1 Tb1 62.4(4) . . ?
C2 C1 Tb1 166.3(5) . . ?
C3 C2 C7 119.7(6) . . ?
C3 C2 C1 122.6(6) . . ?
C7 C2 C1 117.5(6) . . ?
C2 C3 C4 121.2(6) . . ?
C3 C4 C5 121.0(7) . . ?
C4 C5 C6 117.6(6) . . ?
C7 C6 C5 122.1(6) . . ?
C7 C6 N1 118.6(6) . . ?
C5 C6 N1 119.1(6) . . ?
C6 C7 C2 118.4(6) . . ?
O53 C8 N1 120.8(5) . . ?
O53 C8 C12 124.1(6) . . ?
N1 C8 C12 115.2(6) . . ?
O54 C9 N1 120.9(5) . . ?
O54 C9 C10 122.3(6) . . ?
N1 C9 C10 116.7(5) . . ?
C14 C10 C11 122.5(5) 2_766 . ?
C14 C10 C9 119.1(5) 2_766 . ?
C11 C10 C9 118.4(6) . . ?
C12 C11 C10 122.8(5) . . ?
C12 C11 C11 119.4(7) . 2_766 ?
C10 C11 C11 117.8(7) . 2_766 ?
C13 C12 C11 120.8(6) . . ?
C13 C12 C8 118.7(6) . . ?
C11 C12 C8 120.5(5) . . ?
C12 C13 C14 120.4(6) . . ?
C10 C14 C13 119.2(6) 2_766 . ?
O56 C15 O55 120.1(6) . . ?
O56 C15 C16 120.5(6) . . ?
O55 C15 C16 119.4(6) . . ?
O56 C15 Tb1 61.2(4) . . ?
O55 C15 Tb1 59.5(4) . . ?
C16 C15 Tb1 171.4(5) . . ?
C17 C16 C21 119.5(6) . . ?
C17 C16 C15 120.8(6) . . ?
C21 C16 C15 119.6(6) . . ?
C18 C17 C16 120.0(6) . . ?
C17 C18 C19 120.9(7) . . ?
C18 C19 C20 118.9(7) . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 N2 120.7(6) . . ?
C19 C20 N2 118.7(6) . . ?
C20 C21 C16 120.0(6) . . ?
O57 C22 N2 121.3(6) . . ?
O57 C22 C26 122.5(6) . . ?
N2 C22 C26 116.2(6) . . ?
O58 C23 N2 120.4(6) . . ?
O58 C23 C24 123.1(6) . . ?
N2 C23 C24 116.5(6) . . ?
C28 C24 C25 120.6(6) 2_757 . ?
C28 C24 C23 119.7(6) 2_757 . ?
C25 C24 C23 119.8(6) . . ?
C24 C25 C26 122.4(6) . . ?
C24 C25 C25 120.3(8) . 2_757 ?
C26 C25 C25 117.3(8) . 2_757 ?
C27 C26 C25 121.5(6) . . ?
C27 C26 C22 119.2(6) . . ?
C25 C26 C22 119.3(6) . . ?
C26 C27 C28 120.0(6) . . ?
C24 C28 C27 120.3(7) 2_757 . ?
O59 C29 O60 124.2(7) . . ?
O59 C29 C30 119.5(7) . . ?
O60 C29 C30 116.0(6) . . ?
C31 C30 C35 118.4(6) . . ?
C31 C30 C29 121.8(7) . . ?
C35 C30 C29 119.7(6) . . ?
C30 C31 C32 120.7(7) . . ?
C33 C32 C31 120.4(7) . . ?
C32 C33 C34 118.8(7) . . ?
C35 C34 C33 121.1(7) . . ?
C35 C34 N3 119.6(6) . . ?
C33 C34 N3 119.1(6) . . ?
C34 C35 C30 120.4(6) . . ?
O61 C36 N3 121.0(6) . . ?
O61 C36 C40 123.2(6) . . ?
N3 C36 C40 115.8(5) . . ?
O62 C37 N3 120.1(6) . . ?
O62 C37 C38 123.3(6) . . ?
N3 C37 C38 116.6(6) . . ?
C42 C38 C39 120.8(6) 2_665 . ?
C42 C38 C37 119.3(6) 2_665 . ?
C39 C38 C37 119.8(6) . . ?
C38 C39 C40 121.6(6) . . ?
C38 C39 C39 119.1(7) . 2_665 ?
C40 C39 C39 119.3(8) . 2_665 ?
C41 C40 C39 120.6(6) . . ?
C41 C40 C36 119.4(6) . . ?
C39 C40 C36 120.0(6) . . ?
C40 C41 C42 120.6(6) . . ?
C38 C42 C41 119.6(6) 2_665 . ?
O63 C59 N8 125.3(7) . . ?
O64 C62 N9 125.3(8) . . ?
O65 C65 N10 124.1(8) . . ?

_refine_diff_density_max         2.282
_refine_diff_density_min         -2.991
_refine_diff_density_rms         0.294

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd
_database_code_depnum_ccdc_archive 'CCDC 1976088'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yuan Wu'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H101 Gd N10 O62 Si W12'
_chemical_formula_sum            'C67 H101 Gd N10 O62 Si W12'
_chemical_formula_weight         4430.11

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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4291(3)
_cell_length_b                   20.4068(5)
_cell_length_c                   21.0221(6)
_cell_angle_alpha                62.588(3)
_cell_angle_beta                 88.1793(19)
_cell_angle_gamma                87.9916(18)
_cell_volume                     5110.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(12)
_cell_measurement_reflns_used    30314
_cell_measurement_theta_min      2.2150
_cell_measurement_theta_max      29.9380

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_F_000             4070
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    14.201
_shelx_estimated_absorpt_T_min   0.210
_shelx_estimated_absorpt_T_max   0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(12)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            73040
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         30.176
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26483
_reflns_number_gt                22728
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26483
_refine_ls_number_parameters     1388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.70548(9) 0.81489(7) -0.19284(7) 0.0052(3) Uani 1 1 d . . . . .
W1 W 0.60443(2) 0.71541(2) -0.27307(2) 0.00874(5) Uani 1 1 d . . . . .
W2 W 0.83064(2) 0.82521(2) -0.34785(2) 0.00916(5) Uani 1 1 d . . . . .
W3 W 0.48489(2) 0.71265(2) -0.12977(2) 0.00949(5) Uani 1 1 d . . . . .
W4 W 0.70806(2) 0.97579(2) -0.35882(2) 0.01033(5) Uani 1 1 d . . . . .
W5 W 0.91939(2) 0.91877(2) -0.26786(2) 0.01007(5) Uani 1 1 d . . . . .
W6 W 0.48011(2) 0.86681(2) -0.28795(2) 0.00955(5) Uani 1 1 d . . . . .
W7 W 0.83999(2) 0.65556(2) -0.17409(2) 0.00959(5) Uani 1 1 d . . . . .
W8 W 0.58600(2) 0.81727(2) -0.04296(2) 0.01007(5) Uani 1 1 d . . . . .
W9 W 0.57566(2) 0.97191(2) -0.19946(2) 0.01018(5) Uani 1 1 d . . . . .
W10 W 0.78971(2) 0.91839(2) -0.11015(2) 0.01066(5) Uani 1 1 d . . . . .
W11 W 0.72039(2) 0.64995(2) -0.02955(2) 0.01045(5) Uani 1 1 d . . . . .
W12 W 0.92503(2) 0.74991(2) -0.09342(2) 0.01060(5) Uani 1 1 d . . . . .
Gd1 Gd 0.68819(2) 0.53216(2) 0.54842(2) 0.01286(6) Uani 1 1 d . . . . .
O1 O 0.6750(2) 0.86314(19) -0.15161(18) 0.0091(7) Uani 1 1 d . . . . .
O2 O 0.7681(2) 0.8661(2) -0.26575(18) 0.0097(7) Uani 1 1 d . . . . .
O3 O 0.6057(2) 0.78711(19) -0.21358(18) 0.0076(7) Uani 1 1 d . . . . .
O4 O 0.7732(2) 0.74394(19) -0.14131(18) 0.0100(7) Uani 1 1 d . . . . .
O5 O 0.5254(2) 0.9125(2) -0.10473(19) 0.0106(7) Uani 1 1 d . . . . .
O6 O 0.4142(2) 0.7919(2) -0.20538(19) 0.0109(8) Uani 1 1 d . . . . .
O7 O 0.8562(2) 0.9442(2) -0.19912(18) 0.0106(8) Uani 1 1 d . . . . .
O8 O 0.6981(3) 0.5771(2) 0.0527(2) 0.0171(8) Uani 1 1 d . . . . .
O9 O 0.8518(3) 0.6771(2) -0.01588(19) 0.0130(8) Uani 1 1 d . . . . .
O10 O 0.9454(2) 0.6803(2) -0.13116(19) 0.0111(8) Uani 1 1 d . . . . .
O11 O 0.7678(2) 0.9196(2) -0.40316(18) 0.0104(8) Uani 1 1 d . . . . .
O12 O 0.3883(3) 0.6603(2) -0.0804(2) 0.0170(8) Uani 1 1 d . . . . .
O13 O 0.8390(3) 0.9954(2) -0.34017(19) 0.0133(8) Uani 1 1 d . . . . .
O14 O 0.7033(2) 0.7806(2) -0.33319(18) 0.0101(7) Uani 1 1 d . . . . .
O15 O 0.5073(3) 1.0512(2) -0.2225(2) 0.0166(8) Uani 1 1 d . . . . .
O16 O 0.5034(2) 0.77457(19) -0.08594(18) 0.0099(7) Uani 1 1 d . . . . .
O17 O 0.8943(3) 0.5850(2) -0.1862(2) 0.0150(8) Uani 1 1 d . . . . .
O18 O 0.5211(3) 0.7960(2) 0.03477(19) 0.0147(8) Uani 1 1 d . . . . .
O19 O 0.4959(2) 0.9195(2) -0.23357(19) 0.0107(8) Uani 1 1 d . . . . .
O20 O 1.0369(3) 0.7415(2) -0.0532(2) 0.0165(9) Uani 1 1 d . . . . .
O21 O 0.6894(3) 0.9922(2) -0.1581(2) 0.0139(8) Uani 1 1 d . . . . .
O22 O 0.5872(3) 0.9225(2) -0.34604(18) 0.0111(8) Uani 1 1 d . . . . .
O23 O 0.5119(2) 0.67119(19) -0.19452(18) 0.0097(7) Uani 1 1 d . . . . .
O24 O 0.5075(2) 0.7939(2) -0.31963(19) 0.0105(8) Uani 1 1 d . . . . .
O25 O 0.6678(2) 0.7318(2) -0.01619(19) 0.0113(8) Uani 1 1 d . . . . .
O26 O 0.6553(2) 0.99612(19) -0.28441(18) 0.0095(7) Uani 1 1 d . . . . .
O27 O 0.8603(3) 0.8259(2) -0.07821(19) 0.0131(8) Uani 1 1 d . . . . .
O28 O 0.7814(2) 0.6012(2) -0.07994(19) 0.0118(8) Uani 1 1 d . . . . .
O29 O 0.7094(2) 0.6613(2) -0.21114(19) 0.0111(8) Uani 1 1 d . . . . .
O30 O 0.5977(2) 0.6570(2) -0.07571(19) 0.0116(8) Uani 1 1 d . . . . .
O31 O 0.6957(3) 0.8694(2) -0.03335(19) 0.0110(8) Uani 1 1 d . . . . .
O32 O 0.9366(2) 0.87512(19) -0.33082(18) 0.0098(7) Uani 1 1 d . . . . .
O33 O 0.8679(2) 0.73825(19) -0.26338(18) 0.0094(7) Uani 1 1 d . . . . .
O34 O 0.9516(2) 0.8271(2) -0.18894(18) 0.0105(7) Uani 1 1 d . . . . .
O35 O 0.3794(3) 0.9117(2) -0.3383(2) 0.0164(8) Uani 1 1 d . . . . .
O36 O 0.5848(3) 0.6633(2) -0.3162(2) 0.0159(8) Uani 1 1 d . . . . .
O37 O 0.8579(3) 0.9628(2) -0.0759(2) 0.0162(8) Uani 1 1 d . . . . .
O38 O 0.8820(3) 0.8087(2) -0.41487(19) 0.0147(8) Uani 1 1 d . . . . .
O39 O 0.6808(3) 1.0563(2) -0.4335(2) 0.0158(8) Uani 1 1 d . . . . .
O40 O 1.0289(3) 0.9645(2) -0.2829(2) 0.0162(8) Uani 1 1 d . . . . .
O41 O 0.5726(3) 0.4394(2) 0.6087(2) 0.0302(11) Uani 1 1 d . . . . .
H41B H 0.575632 0.411117 0.653570 0.036 Uiso 1 1 d R U . . .
H41C H 0.526342 0.424867 0.591900 0.036 Uiso 1 1 d R U . . .
O42 O 0.6941(3) 0.4618(2) 0.4856(2) 0.0203(9) Uani 1 1 d . . . . .
H42B H 0.727384 0.473528 0.447020 0.024 Uiso 1 1 d R U . . .
H42C H 0.675165 0.417688 0.501040 0.024 Uiso 1 1 d R U . . .
O43 O 0.5782(3) 0.5851(3) 0.6049(2) 0.0277(11) Uani 1 1 d . . . . .
H43B H 0.594676 0.611273 0.624539 0.033 Uiso 1 1 d R U . . .
H43C H 0.518786 0.571313 0.618209 0.033 Uiso 1 1 d R U . . .
O44 O 0.5920(3) 0.3568(2) 0.7488(2) 0.0267(10) Uani 1 1 d . . . . .
H44D H 0.645034 0.357811 0.769332 0.032 Uiso 1 1 d R U . . .
H44E H 0.574684 0.312111 0.766322 0.032 Uiso 1 1 d R U . . .
O45 O 0.2446(3) 0.6834(3) 0.1648(3) 0.0372(13) Uani 1 1 d . . . . .
H45D H 0.218266 0.658042 0.147457 0.045 Uiso 1 1 d R U . . .
H45E H 0.223436 0.727792 0.141627 0.045 Uiso 1 1 d R U . . .
O46 O 0.6084(4) 0.4405(3) 0.3330(3) 0.0465(14) Uani 1 1 d . . . . .
H46B H 0.657715 0.462261 0.338498 0.056 Uiso 1 1 d R U . . .
H46C H 0.623005 0.394621 0.351348 0.056 Uiso 1 1 d R U . . .
O47A O 0.6485(4) 0.3222(3) 0.5173(3) 0.0302(17) Uani 0.825(10) 1 d . . P . .
O47B O 0.5911(16) 0.3674(13) 0.4605(12) 0.019(7) Uani 0.175(10) 1 d . . P . .
O51 O 0.7559(3) 0.4906(2) 0.6686(2) 0.0216(9) Uani 1 1 d . . . . .
O52 O 0.8369(3) 0.4560(2) 0.5958(2) 0.0258(10) Uani 1 1 d . . . . .
O53 O 0.8630(3) 0.3793(2) 0.9119(2) 0.0167(9) Uani 1 1 d . . . . .
O54 O 1.1386(3) 0.5157(2) 0.8128(2) 0.0230(10) Uani 1 1 d . . . . .
O55 O 0.7977(3) 0.6008(2) 0.4454(2) 0.0204(9) Uani 1 1 d . . . . .
O56 O 0.7753(3) 0.6413(2) 0.5261(2) 0.0182(9) Uani 1 1 d . . . . .
O57 O 1.0789(3) 0.8150(2) 0.4702(2) 0.0178(9) Uani 1 1 d . . . . .
O58 O 0.7950(3) 0.9510(2) 0.3826(2) 0.0146(8) Uani 1 1 d . . . . .
O59 O 0.5386(3) 0.7182(2) 0.4215(2) 0.0261(10) Uani 1 1 d . . . . .
O60 O 0.5757(3) 0.6006(2) 0.4558(2) 0.0156(8) Uani 1 1 d . . . . .
O61 O 0.7298(3) 0.8835(2) 0.1408(2) 0.0207(9) Uani 1 1 d . . . . .
O62 O 0.4152(3) 0.7990(2) 0.1694(2) 0.0189(9) Uani 1 1 d . . . . .
O63 O 1.1545(3) 0.8225(3) 0.0734(3) 0.0397(13) Uani 1 1 d . . . . .
O64 O 0.2067(3) 0.5212(3) 0.6327(2) 0.0285(10) Uani 1 1 d . . . . .
O65 O 0.7000(4) 0.2978(3) 0.4017(3) 0.0394(12) Uani 1 1 d . . . . .
N1 N 1.0044(3) 0.4439(3) 0.8648(2) 0.0140(10) Uani 1 1 d . . . . .
N2 N 0.9420(3) 0.8880(2) 0.4209(2) 0.0108(9) Uani 1 1 d . . . . .
N3 N 0.5754(3) 0.8385(2) 0.1508(2) 0.0125(9) Uani 1 1 d . . . . .
N4 N 0.9855(4) 0.8334(3) 0.0808(3) 0.0243(12) Uani 1 1 d . . . . .
N5 N 0.0578(4) 0.5846(3) 0.6052(3) 0.0259(12) Uani 1 1 d . . . . .
N6 N 0.7946(4) 0.2889(3) 0.3155(3) 0.0266(12) Uani 1 1 d . . . . .
N7 N 0.7843(3) 0.1012(3) 0.1449(3) 0.0240(12) Uani 1 1 d . . . . .
N8 N 0.4413(3) 0.5413(3) 0.1317(2) 0.0159(10) Uani 1 1 d . . . . .
N9 N 0.4330(3) 0.1440(3) 0.5250(2) 0.0127(9) Uani 1 1 d . . . . .
N10 N 0.2152(4) 0.7975(4) 0.3105(3) 0.0363(15) Uani 1 1 d . . . . .
C1 C 0.8320(4) 0.4618(3) 0.6532(3) 0.0156(12) Uani 1 1 d . . . . .
C2 C 0.9178(4) 0.4353(3) 0.7030(3) 0.0167(12) Uani 1 1 d . . . . .
C3 C 0.9956(5) 0.3956(4) 0.6916(3) 0.0272(15) Uani 1 1 d . . . . .
H3A H 0.993459 0.384333 0.653561 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0764(5) 0.3725(4) 0.7362(4) 0.0310(17) Uani 1 1 d . . . . .
H4A H 1.129569 0.347202 0.727305 0.037 Uiso 1 1 calc R U . . .
C5 C 1.0781(4) 0.3872(4) 0.7948(3) 0.0228(14) Uani 1 1 d . . . . .
H5A H 1.130923 0.370172 0.826364 0.027 Uiso 1 1 calc R U . . .
C6 C 1.0005(4) 0.4271(3) 0.8052(3) 0.0141(11) Uani 1 1 d . . . . .
C7 C 0.9209(4) 0.4518(3) 0.7599(3) 0.0142(11) Uani 1 1 d . . . . .
H7A H 0.869456 0.479381 0.767314 0.017 Uiso 1 1 calc R U . . .
C8 C 0.9270(4) 0.4189(3) 0.9159(3) 0.0140(12) Uani 1 1 d . . . . .
C9 C 1.0788(4) 0.4928(3) 0.8620(3) 0.0167(12) Uani 1 1 d . . . . .
C10 C 1.0771(4) 0.5128(3) 0.9210(3) 0.0128(11) Uani 1 1 d . . . . .
C11 C 1.0006(4) 0.4883(3) 0.9735(3) 0.0102(10) Uani 1 1 d . . . . .
C12 C 0.9256(4) 0.4427(3) 0.9722(3) 0.0108(11) Uani 1 1 d . . . . .
C13 C 0.8519(4) 0.4190(3) 1.0241(3) 0.0161(12) Uani 1 1 d . . . . .
H13A H 0.803188 0.387871 1.023684 0.019 Uiso 1 1 calc R U . . .
C14 C 0.8499(4) 0.4420(3) 1.0780(3) 0.0148(12) Uani 1 1 d . . . . .
H14A H 0.799488 0.426596 1.112835 0.018 Uiso 1 1 calc R U . . .
C15 C 0.8056(4) 0.6508(3) 0.4642(3) 0.0158(12) Uani 1 1 d . . . . .
C16 C 0.8455(4) 0.7242(3) 0.4136(3) 0.0148(12) Uani 1 1 d . . . . .
C17 C 0.8443(4) 0.7487(3) 0.3398(3) 0.0176(12) Uani 1 1 d . . . . .
H17A H 0.822287 0.717677 0.321984 0.021 Uiso 1 1 calc R U . . .
C18 C 0.8757(4) 0.8185(3) 0.2931(3) 0.0195(13) Uani 1 1 d . . . . .
H18A H 0.873592 0.834721 0.243924 0.023 Uiso 1 1 calc R U . . .
C19 C 0.9104(4) 0.8645(3) 0.3190(3) 0.0162(12) Uani 1 1 d . . . . .
H19A H 0.931979 0.911546 0.287641 0.019 Uiso 1 1 calc R U . . .
C20 C 0.9123(4) 0.8391(3) 0.3931(3) 0.0134(11) Uani 1 1 d . . . . .
C21 C 0.8800(4) 0.7699(3) 0.4403(3) 0.0122(11) Uani 1 1 d . . . . .
H21A H 0.881160 0.753969 0.489458 0.015 Uiso 1 1 calc R U . . .
C22 C 1.0288(4) 0.8681(3) 0.4622(3) 0.0120(11) Uani 1 1 d . . . . .
C23 C 0.8729(4) 0.9441(3) 0.4132(3) 0.0136(11) Uani 1 1 d . . . . .
C24 C 0.9003(4) 0.9924(3) 0.4450(3) 0.0102(10) Uani 1 1 d . . . . .
C25 C 0.9883(4) 0.9767(3) 0.4850(3) 0.0101(11) Uani 1 1 d . . . . .
C26 C 1.0517(4) 0.9178(3) 0.4939(3) 0.0110(11) Uani 1 1 d . . . . .
C27 C 1.1388(4) 0.9044(3) 0.5325(3) 0.0135(11) Uani 1 1 d . . . . .
H27A H 1.181532 0.865508 0.537529 0.016 Uiso 1 1 calc R U . . .
C28 C 1.1622(4) 0.9489(3) 0.5637(3) 0.0133(11) Uani 1 1 d . . . . .
H28A H 1.219744 0.939119 0.590311 0.016 Uiso 1 1 calc R U . . .
C29 C 0.5715(4) 0.6683(3) 0.4092(3) 0.0153(12) Uani 1 1 d . . . . .
C30 C 0.6025(4) 0.6851(3) 0.3340(3) 0.0127(11) Uani 1 1 d . . . . .
C31 C 0.6452(4) 0.6303(3) 0.3194(3) 0.0157(12) Uani 1 1 d . . . . .
H31A H 0.658792 0.583759 0.356854 0.019 Uiso 1 1 calc R U . . .
C32 C 0.6678(4) 0.6448(3) 0.2491(3) 0.0174(12) Uani 1 1 d . . . . .
H32A H 0.697080 0.608016 0.239763 0.021 Uiso 1 1 calc R U . . .
C33 C 0.6465(4) 0.7141(3) 0.1928(3) 0.0150(12) Uani 1 1 d . . . . .
H33A H 0.660278 0.724198 0.145562 0.018 Uiso 1 1 calc R U . . .
C34 C 0.6040(4) 0.7679(3) 0.2090(3) 0.0156(12) Uani 1 1 d . . . . .
C35 C 0.5834(4) 0.7548(3) 0.2789(3) 0.0134(11) Uani 1 1 d . . . . .
H35A H 0.557170 0.792154 0.288541 0.016 Uiso 1 1 calc R U . . .
C36 C 0.6470(4) 0.8924(3) 0.1167(3) 0.0150(12) Uani 1 1 d . . . . .
C37 C 0.4734(4) 0.8465(3) 0.1342(3) 0.0133(11) Uani 1 1 d . . . . .
C38 C 0.4428(4) 0.9161(3) 0.0712(3) 0.0118(11) Uani 1 1 d . . . . .
C39 C 0.5143(4) 0.9682(3) 0.0311(3) 0.0108(11) Uani 1 1 d . . . . .
C40 C 0.6154(4) 0.9582(3) 0.0521(3) 0.0123(11) Uani 1 1 d . . . . .
C41 C 0.6838(4) 1.0094(3) 0.0103(3) 0.0134(11) Uani 1 1 d . . . . .
H41A H 0.750409 1.001630 0.023161 0.016 Uiso 1 1 calc R U . . .
C42 C 0.6557(4) 1.0727(3) -0.0509(3) 0.0135(11) Uani 1 1 d . . . . .
H42A H 0.702964 1.107321 -0.078003 0.016 Uiso 1 1 calc R U . . .
C43 C 1.0696(5) 0.7991(4) 0.0772(4) 0.0291(15) Uani 1 1 d . . . . .
H43A H 1.064387 0.753636 0.077534 0.035 Uiso 1 1 calc R U . . .
C44 C 0.8899(4) 0.7993(4) 0.0882(3) 0.0277(15) Uani 1 1 d . . . . .
H44A H 0.837610 0.831707 0.089888 0.042 Uiso 1 1 calc R U . . .
H44B H 0.880538 0.790059 0.047906 0.042 Uiso 1 1 calc R U . . .
H44C H 0.888425 0.753433 0.131545 0.042 Uiso 1 1 calc R U . . .
C45 C 0.9858(5) 0.9034(4) 0.0818(4) 0.0283(15) Uani 1 1 d . . . . .
H45A H 0.918502 0.919450 0.084480 0.042 Uiso 1 1 calc R U . . .
H45B H 1.021596 0.898291 0.122683 0.042 Uiso 1 1 calc R U . . .
H45C H 1.017642 0.939168 0.038784 0.042 Uiso 1 1 calc R U . . .
C46 C 0.1356(4) 0.5539(3) 0.6461(3) 0.0236(14) Uani 1 1 d . . . . .
H46A H 0.137564 0.557010 0.688851 0.028 Uiso 1 1 calc R U . . .
C47 C 0.0458(5) 0.5828(5) 0.5376(3) 0.041(2) Uani 1 1 d . . . . .
H47A H -0.015245 0.608013 0.516091 0.061 Uiso 1 1 calc R U . . .
H47B H 0.100853 0.606754 0.505999 0.061 Uiso 1 1 calc R U . . .
H47C H 0.043922 0.532447 0.546058 0.061 Uiso 1 1 calc R U . . .
C48 C -0.0196(5) 0.6246(4) 0.6258(4) 0.0338(17) Uani 1 1 d . . . . .
H48A H -0.070346 0.643225 0.590222 0.051 Uiso 1 1 calc R U . . .
H48B H -0.048623 0.591591 0.671315 0.051 Uiso 1 1 calc R U . . .
H48C H 0.009753 0.664984 0.629368 0.051 Uiso 1 1 calc R U . . .
C49 C 0.7800(5) 0.2833(3) 0.3797(4) 0.0273(15) Uani 1 1 d . . . . .
H49A H 0.833389 0.267334 0.410863 0.033 Uiso 1 1 calc R U . . .
C50 C 0.7128(5) 0.3140(5) 0.2638(4) 0.048(2) Uani 1 1 d . . . . .
H50A H 0.736112 0.314976 0.219699 0.072 Uiso 1 1 calc R U . . .
H50B H 0.658412 0.280792 0.283082 0.072 Uiso 1 1 calc R U . . .
H50C H 0.690723 0.362747 0.254782 0.072 Uiso 1 1 calc R U . . .
C51 C 0.8892(5) 0.2747(5) 0.2899(4) 0.047(2) Uani 1 1 d . . . . .
H51A H 0.882831 0.282144 0.241646 0.070 Uiso 1 1 calc R U . . .
H51B H 0.937467 0.307848 0.290839 0.070 Uiso 1 1 calc R U . . .
H51C H 0.910565 0.224680 0.320016 0.070 Uiso 1 1 calc R U . . .
C52 C 0.7164(5) 0.1423(5) 0.0843(4) 0.050(2) Uani 1 1 d . . . . .
H52A H 0.747571 0.186730 0.050090 0.074 Uiso 1 1 calc R U . . .
H52B H 0.702156 0.112174 0.061821 0.074 Uiso 1 1 calc R U . . .
H52C H 0.655472 0.154730 0.101871 0.074 Uiso 1 1 calc R U . . .
C53 C 0.7371(5) 0.0318(4) 0.1989(5) 0.044(2) Uani 1 1 d . . . . .
H53A H 0.781813 0.005658 0.237824 0.067 Uiso 1 1 calc R U . . .
H53B H 0.676226 0.043808 0.216807 0.067 Uiso 1 1 calc R U . . .
H53C H 0.722910 0.001253 0.176757 0.067 Uiso 1 1 calc R U . . .
C54 C 0.8036(4) 0.1481(4) 0.1809(4) 0.0269(15) Uani 1 1 d . . . . .
H54A H 0.847640 0.121778 0.220284 0.040 Uiso 1 1 calc R U . . .
H54B H 0.833865 0.193135 0.147111 0.040 Uiso 1 1 calc R U . . .
H54C H 0.741822 0.159275 0.198419 0.040 Uiso 1 1 calc R U . . .
C55 C 0.8805(4) 0.0814(4) 0.1190(4) 0.0253(14) Uani 1 1 d . . . . .
H55A H 0.923482 0.054798 0.158961 0.038 Uiso 1 1 calc R U . . .
H55B H 0.867332 0.051055 0.096504 0.038 Uiso 1 1 calc R U . . .
H55C H 0.912306 0.125644 0.085065 0.038 Uiso 1 1 calc R U . . .
C56 C 0.4504(5) 0.5130(4) 0.0776(3) 0.0270(15) Uani 1 1 d . . . . .
H56A H 0.398816 0.535127 0.042969 0.041 Uiso 1 1 calc R U . . .
H56B H 0.514341 0.525431 0.053845 0.041 Uiso 1 1 calc R U . . .
H56C H 0.444010 0.460354 0.101203 0.041 Uiso 1 1 calc R U . . .
C57 C 0.5208(4) 0.5076(4) 0.1860(3) 0.0256(14) Uani 1 1 d . . . . .
H57A H 0.584963 0.519986 0.162571 0.038 Uiso 1 1 calc R U . . .
H57B H 0.514148 0.526168 0.220401 0.038 Uiso 1 1 calc R U . . .
H57C H 0.514637 0.454904 0.209924 0.038 Uiso 1 1 calc R U . . .
C58 C 0.4512(5) 0.6233(3) 0.0940(3) 0.0242(14) Uani 1 1 d . . . . .
H58A H 0.399898 0.644888 0.059024 0.036 Uiso 1 1 calc R U . . .
H58B H 0.444799 0.642171 0.128151 0.036 Uiso 1 1 calc R U . . .
H58C H 0.515316 0.635412 0.070478 0.036 Uiso 1 1 calc R U . . .
C59 C 0.3419(4) 0.5217(3) 0.1686(4) 0.0278(15) Uani 1 1 d . . . . .
H59A H 0.290330 0.543292 0.133887 0.042 Uiso 1 1 calc R U . . .
H59B H 0.336045 0.469011 0.192572 0.042 Uiso 1 1 calc R U . . .
H59C H 0.335556 0.540275 0.203049 0.042 Uiso 1 1 calc R U . . .
C60 C 0.4257(4) 0.0823(3) 0.5058(3) 0.0227(14) Uani 1 1 d . . . . .
H60A H 0.484943 0.051685 0.520396 0.034 Uiso 1 1 calc R U . . .
H60B H 0.368739 0.053351 0.529700 0.034 Uiso 1 1 calc R U . . .
H60C H 0.418789 0.102348 0.454873 0.034 Uiso 1 1 calc R U . . .
C61 C 0.5205(4) 0.1900(3) 0.4858(3) 0.0148(12) Uani 1 1 d . . . . .
H61A H 0.580342 0.159957 0.499440 0.022 Uiso 1 1 calc R U . . .
H61B H 0.511727 0.209659 0.435103 0.022 Uiso 1 1 calc R U . . .
H61C H 0.525524 0.229831 0.497740 0.022 Uiso 1 1 calc R U . . .
C62 C 0.3418(4) 0.1920(3) 0.5027(3) 0.0182(12) Uani 1 1 d . . . . .
H62A H 0.347280 0.231400 0.515273 0.027 Uiso 1 1 calc R U . . .
H62B H 0.334598 0.212384 0.451773 0.027 Uiso 1 1 calc R U . . .
H62C H 0.284549 0.163388 0.526600 0.027 Uiso 1 1 calc R U . . .
C63 C 0.4453(4) 0.1125(3) 0.6042(3) 0.0172(12) Uani 1 1 d . . . . .
H63A H 0.504299 0.081527 0.618244 0.026 Uiso 1 1 calc R U . . .
H63B H 0.451224 0.151933 0.616601 0.026 Uiso 1 1 calc R U . . .
H63C H 0.388322 0.083784 0.628566 0.026 Uiso 1 1 calc R U . . .
C64 C 0.1823(6) 0.8101(7) 0.2379(5) 0.087(4) Uani 1 1 d . . . . .
H64A H 0.111298 0.817809 0.234744 0.131 Uiso 1 1 calc R U . . .
H64B H 0.214164 0.852924 0.201464 0.131 Uiso 1 1 calc R U . . .
H64C H 0.200377 0.767814 0.231135 0.131 Uiso 1 1 calc R U . . .
C65 C 0.3234(5) 0.7860(6) 0.3135(5) 0.061(3) Uani 1 1 d . . . . .
H65A H 0.340425 0.742206 0.309007 0.092 Uiso 1 1 calc R U . . .
H65B H 0.354290 0.827739 0.274958 0.092 Uiso 1 1 calc R U . . .
H65C H 0.346501 0.780550 0.358443 0.092 Uiso 1 1 calc R U . . .
C66 C 0.1615(6) 0.7348(4) 0.3658(5) 0.049(2) Uani 1 1 d . . . . .
H66A H 0.091106 0.745472 0.361142 0.074 Uiso 1 1 calc R U . . .
H66B H 0.176292 0.691445 0.360068 0.074 Uiso 1 1 calc R U . . .
H66C H 0.181844 0.726580 0.412274 0.074 Uiso 1 1 calc R U . . .
C67 C 0.1911(5) 0.8645(4) 0.3174(4) 0.0420(19) Uani 1 1 d . . . . .
H67A H 0.120186 0.872796 0.315499 0.063 Uiso 1 1 calc R U . . .
H67B H 0.214740 0.858722 0.362332 0.063 Uiso 1 1 calc R U . . .
H67C H 0.222529 0.905911 0.278848 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O4 1.620(4) . ?
Si1 O1 1.620(4) . ?
Si1 O3 1.621(3) . ?
Si1 O2 1.629(4) . ?
W1 O36 1.715(3) . ?
W1 O29 1.894(3) . ?
W1 O14 1.896(4) . ?
W1 O23 1.913(4) . ?
W1 O24 1.926(3) . ?
W1 O3 2.322(3) . ?
W2 O38 1.713(4) . ?
W2 O33 1.909(3) . ?
W2 O32 1.913(3) . ?
W2 O11 1.914(3) . ?
W2 O14 1.915(3) . ?
W2 O2 2.359(4) . ?
W3 O12 1.700(4) . ?
W3 O16 1.902(3) . ?
W3 O6 1.914(3) . ?
W3 O30 1.917(3) . ?
W3 O23 1.926(3) . ?
W3 O3 2.360(3) . ?
W4 O39 1.708(4) . ?
W4 O26 1.905(3) . ?
W4 O13 1.909(3) . ?
W4 O11 1.923(4) . ?
W4 O22 1.928(3) . ?
W4 O2 2.330(3) . ?
W5 O40 1.711(4) . ?
W5 O34 1.890(3) . ?
W5 O32 1.911(3) . ?
W5 O7 1.912(3) . ?
W5 O13 1.928(3) . ?
W5 O2 2.322(3) . ?
W6 O35 1.703(3) . ?
W6 O22 1.891(4) . ?
W6 O24 1.911(3) . ?
W6 O19 1.916(3) . ?
W6 O6 1.920(4) . ?
W6 O3 2.359(3) . ?
W7 O17 1.709(4) . ?
W7 O33 1.896(4) . ?
W7 O10 1.904(3) . ?
W7 O29 1.919(3) . ?
W7 O28 1.926(4) . ?
W7 O4 2.350(3) . ?
W8 O18 1.704(4) . ?
W8 O25 1.888(3) . ?
W8 O16 1.914(3) . ?
W8 O31 1.916(3) . ?
W8 O5 1.938(4) . ?
W8 O1 2.336(4) . ?
W9 O15 1.703(4) . ?
W9 O5 1.908(4) . ?
W9 O19 1.908(3) . ?
W9 O26 1.919(4) . ?
W9 O21 1.928(3) . ?
W9 O1 2.354(3) . ?
W10 O37 1.697(3) . ?
W10 O7 1.896(3) . ?
W10 O21 1.909(4) . ?
W10 O27 1.913(4) . ?
W10 O31 1.917(4) . ?
W10 O1 2.348(3) . ?
W11 O8 1.709(4) . ?
W11 O30 1.906(3) . ?
W11 O28 1.907(4) . ?
W11 O25 1.925(4) . ?
W11 O9 1.937(3) . ?
W11 O4 2.354(4) . ?
W12 O20 1.712(3) . ?
W12 O9 1.898(4) . ?
W12 O27 1.899(4) . ?
W12 O10 1.929(3) . ?
W12 O34 1.929(4) . ?
W12 O4 2.334(3) . ?
Gd1 O41 2.339(4) . ?
Gd1 O42 2.353(4) . ?
Gd1 O60 2.358(4) . ?
Gd1 O43 2.391(4) . ?
Gd1 O56 2.396(4) . ?
Gd1 O52 2.424(4) . ?
Gd1 O55 2.442(4) . ?
Gd1 O51 2.459(4) . ?
Gd1 C15 2.762(6) . ?
Gd1 C1 2.794(5) . ?
O47A O47B 1.37(2) . ?
O51 C1 1.266(7) . ?
O52 C1 1.267(6) . ?
O53 C8 1.231(6) . ?
O54 C9 1.209(7) . ?
O55 C15 1.261(6) . ?
O56 C15 1.280(7) . ?
O57 C22 1.202(6) . ?
O58 C23 1.215(6) . ?
O59 C29 1.226(7) . ?
O60 C29 1.275(7) . ?
O61 C36 1.210(6) . ?
O62 C37 1.206(7) . ?
O63 C43 1.237(7) . ?
O64 C46 1.244(7) . ?
O65 C49 1.235(7) . ?
N1 C8 1.399(7) . ?
N1 C9 1.418(7) . ?
N1 C6 1.445(6) . ?
N2 C23 1.400(7) . ?
N2 C22 1.408(6) . ?
N2 C20 1.442(6) . ?
N3 C36 1.398(7) . ?
N3 C37 1.409(6) . ?
N3 C34 1.444(7) . ?
N4 C43 1.326(8) . ?
N4 C45 1.439(8) . ?
N4 C44 1.452(7) . ?
N5 C46 1.318(7) . ?
N5 C47 1.453(8) . ?
N5 C48 1.474(8) . ?
N6 C49 1.310(8) . ?
N6 C51 1.436(9) . ?
N6 C50 1.475(7) . ?
N7 C52 1.480(8) . ?
N7 C53 1.495(9) . ?
N7 C55 1.500(7) . ?
N7 C54 1.501(7) . ?
N8 C57 1.489(7) . ?
N8 C59 1.492(7) . ?
N8 C56 1.494(7) . ?
N8 C58 1.494(7) . ?
N9 C62 1.488(7) . ?
N9 C60 1.495(7) . ?
N9 C63 1.496(6) . ?
N9 C61 1.498(7) . ?
N10 C65 1.462(9) . ?
N10 C67 1.465(9) . ?
N10 C66 1.466(10) . ?
N10 C64 1.504(9) . ?
C1 C2 1.492(7) . ?
C2 C3 1.382(8) . ?
C2 C7 1.385(7) . ?
C3 C4 1.378(8) . ?
C4 C5 1.397(8) . ?
C5 C6 1.373(8) . ?
C6 C7 1.376(7) . ?
C8 C12 1.470(7) . ?
C9 C10 1.473(7) . ?
C10 C14 1.376(7) 2_767 ?
C10 C11 1.407(8) . ?
C11 C11 1.400(10) 2_767 ?
C11 C12 1.404(7) . ?
C12 C13 1.373(8) . ?
C13 C14 1.412(7) . ?
C15 C16 1.488(8) . ?
C16 C21 1.388(7) . ?
C16 C17 1.395(7) . ?
C17 C18 1.378(8) . ?
C18 C19 1.383(7) . ?
C19 C20 1.397(7) . ?
C20 C21 1.376(8) . ?
C22 C26 1.492(7) . ?
C23 C24 1.484(7) . ?
C24 C28 1.384(7) 2_776 ?
C24 C25 1.412(6) . ?
C25 C26 1.392(7) . ?
C25 C25 1.408(9) 2_776 ?
C26 C27 1.391(7) . ?
C27 C28 1.389(7) . ?
C29 C30 1.504(8) . ?
C30 C35 1.380(7) . ?
C30 C31 1.389(7) . ?
C31 C32 1.394(8) . ?
C32 C33 1.391(8) . ?
C33 C34 1.393(8) . ?
C34 C35 1.387(7) . ?
C36 C40 1.464(7) . ?
C37 C38 1.484(7) . ?
C38 C42 1.382(7) 2_675 ?
C38 C39 1.400(7) . ?
C39 C39 1.406(10) 2_675 ?
C39 C40 1.420(7) . ?
C40 C41 1.370(7) . ?
C41 C42 1.390(7) . ?

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
_geom_angle_publ_flag
O4 Si1 O1 109.66(18) . . ?
O4 Si1 O3 109.40(18) . . ?
O1 Si1 O3 109.60(18) . . ?
O4 Si1 O2 109.72(19) . . ?
O1 Si1 O2 109.1(2) . . ?
O3 Si1 O2 109.30(18) . . ?
O36 W1 O29 101.51(16) . . ?
O36 W1 O14 101.39(17) . . ?
O29 W1 O14 86.64(15) . . ?
O36 W1 O23 99.91(16) . . ?
O29 W1 O23 89.37(15) . . ?
O14 W1 O23 158.69(14) . . ?
O36 W1 O24 100.15(15) . . ?
O29 W1 O24 158.30(14) . . ?
O14 W1 O24 87.93(15) . . ?
O23 W1 O24 88.10(15) . . ?
O36 W1 O3 171.59(15) . . ?
O29 W1 O3 84.70(13) . . ?
O14 W1 O3 84.51(13) . . ?
O23 W1 O3 74.28(13) . . ?
O24 W1 O3 73.87(12) . . ?
O38 W2 O33 102.64(16) . . ?
O38 W2 O32 101.08(16) . . ?
O33 W2 O32 88.50(14) . . ?
O38 W2 O11 100.44(16) . . ?
O33 W2 O11 156.90(15) . . ?
O32 W2 O11 88.10(14) . . ?
O38 W2 O14 102.02(15) . . ?
O33 W2 O14 85.12(14) . . ?
O32 W2 O14 156.86(15) . . ?
O11 W2 O14 89.11(15) . . ?
O38 W2 O2 171.46(15) . . ?
O33 W2 O2 83.84(13) . . ?
O32 W2 O2 73.27(13) . . ?
O11 W2 O2 73.30(13) . . ?
O14 W2 O2 83.93(13) . . ?
O12 W3 O16 101.78(17) . . ?
O12 W3 O6 100.54(16) . . ?
O16 W3 O6 89.46(14) . . ?
O12 W3 O30 101.98(16) . . ?
O16 W3 O30 85.59(14) . . ?
O6 W3 O30 157.48(15) . . ?
O12 W3 O23 100.97(16) . . ?
O16 W3 O23 157.19(15) . . ?
O6 W3 O23 87.99(15) . . ?
O30 W3 O23 88.14(14) . . ?
O12 W3 O3 171.30(14) . . ?
O16 W3 O3 84.40(13) . . ?
O6 W3 O3 73.18(13) . . ?
O30 W3 O3 84.47(13) . . ?
O23 W3 O3 73.17(13) . . ?
O39 W4 O26 101.75(17) . . ?
O39 W4 O13 100.47(16) . . ?
O26 W4 O13 90.16(15) . . ?
O39 W4 O11 99.75(17) . . ?
O26 W4 O11 158.36(15) . . ?
O13 W4 O11 88.32(15) . . ?
O39 W4 O22 100.97(16) . . ?
O26 W4 O22 85.27(14) . . ?
O13 W4 O22 158.55(15) . . ?
O11 W4 O22 88.29(15) . . ?
O39 W4 O2 171.31(15) . . ?
O26 W4 O2 85.02(14) . . ?
O13 W4 O2 73.83(13) . . ?
O11 W4 O2 73.82(13) . . ?
O22 W4 O2 84.89(13) . . ?
O40 W5 O34 101.73(16) . . ?
O40 W5 O32 100.81(16) . . ?
O34 W5 O32 90.05(15) . . ?
O40 W5 O7 100.58(16) . . ?
O34 W5 O7 86.04(15) . . ?
O32 W5 O7 158.60(14) . . ?
O40 W5 O13 99.49(16) . . ?
O34 W5 O13 158.67(15) . . ?
O32 W5 O13 88.10(15) . . ?
O7 W5 O13 87.96(15) . . ?
O40 W5 O2 171.50(15) . . ?
O34 W5 O2 85.33(13) . . ?
O32 W5 O2 74.21(13) . . ?
O7 W5 O2 84.50(13) . . ?
O13 W5 O2 73.72(13) . . ?
O35 W6 O22 102.27(16) . . ?
O35 W6 O24 100.86(16) . . ?
O22 W6 O24 89.44(15) . . ?
O35 W6 O19 101.56(16) . . ?
O22 W6 O19 86.35(15) . . ?
O24 W6 O19 157.57(14) . . ?
O35 W6 O6 99.96(16) . . ?
O22 W6 O6 157.72(14) . . ?
O24 W6 O6 87.81(15) . . ?
O19 W6 O6 87.80(15) . . ?
O35 W6 O3 170.79(15) . . ?
O22 W6 O3 84.95(13) . . ?
O24 W6 O3 73.24(12) . . ?
O19 W6 O3 84.44(13) . . ?
O6 W6 O3 73.09(13) . . ?
O17 W7 O33 101.64(17) . . ?
O17 W7 O10 101.16(16) . . ?
O33 W7 O10 90.48(15) . . ?
O17 W7 O29 101.62(16) . . ?
O33 W7 O29 85.42(15) . . ?
O10 W7 O29 157.22(15) . . ?
O17 W7 O28 100.51(17) . . ?
O33 W7 O28 157.62(15) . . ?
O10 W7 O28 88.30(15) . . ?
O29 W7 O28 87.10(15) . . ?
O17 W7 O4 172.16(14) . . ?
O33 W7 O4 84.55(14) . . ?
O10 W7 O4 73.76(13) . . ?
O29 W7 O4 83.54(13) . . ?
O28 W7 O4 73.65(14) . . ?
O18 W8 O25 101.26(17) . . ?
O18 W8 O16 100.52(16) . . ?
O25 W8 O16 85.66(14) . . ?
O18 W8 O31 101.31(16) . . ?
O25 W8 O31 90.38(15) . . ?
O16 W8 O31 158.17(15) . . ?
O18 W8 O5 100.25(16) . . ?
O25 W8 O5 158.37(15) . . ?
O16 W8 O5 88.26(14) . . ?
O31 W8 O5 87.59(14) . . ?
O18 W8 O1 172.06(15) . . ?
O25 W8 O1 85.10(14) . . ?
O16 W8 O1 84.58(13) . . ?
O31 W8 O1 73.69(13) . . ?
O5 W8 O1 73.66(13) . . ?
O15 W9 O5 100.63(17) . . ?
O15 W9 O19 102.17(16) . . ?
O5 W9 O19 89.54(15) . . ?
O15 W9 O26 101.99(17) . . ?
O5 W9 O26 157.38(15) . . ?
O19 W9 O26 85.29(14) . . ?
O15 W9 O21 100.08(16) . . ?
O5 W9 O21 88.49(15) . . ?
O19 W9 O21 157.64(15) . . ?
O26 W9 O21 88.02(15) . . ?
O15 W9 O1 171.39(14) . . ?
O5 W9 O1 73.75(14) . . ?
O19 W9 O1 84.50(13) . . ?
O26 W9 O1 83.83(13) . . ?
O21 W9 O1 73.57(13) . . ?
O37 W10 O7 101.58(16) . . ?
O37 W10 O21 100.17(16) . . ?
O7 W10 O21 89.89(15) . . ?
O37 W10 O27 102.34(16) . . ?
O7 W10 O27 85.15(16) . . ?
O21 W10 O27 157.48(14) . . ?
O37 W10 O31 100.84(16) . . ?
O7 W10 O31 157.46(14) . . ?
O21 W10 O31 88.38(15) . . ?
O27 W10 O31 87.90(15) . . ?
O37 W10 O1 171.68(15) . . ?
O7 W10 O1 84.55(13) . . ?
O21 W10 O1 74.02(13) . . ?
O27 W10 O1 83.64(13) . . ?
O31 W10 O1 73.38(13) . . ?
O8 W11 O30 100.92(16) . . ?
O8 W11 O28 101.36(17) . . ?
O30 W11 O28 89.99(15) . . ?
O8 W11 O25 101.79(17) . . ?
O30 W11 O25 85.14(14) . . ?
O28 W11 O25 156.85(15) . . ?
O8 W11 O9 100.70(16) . . ?
O30 W11 O9 158.18(16) . . ?
O28 W11 O9 88.60(15) . . ?
O25 W11 O9 87.65(15) . . ?
O8 W11 O4 172.29(15) . . ?
O30 W11 O4 85.28(14) . . ?
O28 W11 O4 73.87(14) . . ?
O25 W11 O4 83.17(14) . . ?
O9 W11 O4 73.42(13) . . ?
O20 W12 O9 100.14(16) . . ?
O20 W12 O27 101.42(16) . . ?
O9 W12 O27 90.73(16) . . ?
O20 W12 O10 100.74(16) . . ?
O9 W12 O10 88.45(16) . . ?
O27 W12 O10 157.63(14) . . ?
O20 W12 O34 101.64(16) . . ?
O9 W12 O34 158.22(13) . . ?
O27 W12 O34 85.03(16) . . ?
O10 W12 O34 87.48(15) . . ?
O20 W12 O4 172.25(16) . . ?
O9 W12 O4 74.57(13) . . ?
O27 W12 O4 84.48(13) . . ?
O10 W12 O4 73.75(13) . . ?
O34 W12 O4 83.76(13) . . ?
O41 Gd1 O42 75.53(14) . . ?
O41 Gd1 O60 92.04(14) . . ?
O42 Gd1 O60 79.35(13) . . ?
O41 Gd1 O43 76.88(15) . . ?
O42 Gd1 O43 143.66(13) . . ?
O60 Gd1 O43 78.46(14) . . ?
O41 Gd1 O56 154.26(14) . . ?
O42 Gd1 O56 130.14(14) . . ?
O60 Gd1 O56 91.58(13) . . ?
O43 Gd1 O56 78.91(14) . . ?
O41 Gd1 O52 96.93(16) . . ?
O42 Gd1 O52 78.10(13) . . ?
O60 Gd1 O52 152.76(14) . . ?
O43 Gd1 O52 128.63(14) . . ?
O56 Gd1 O52 91.35(14) . . ?
O41 Gd1 O55 150.74(13) . . ?
O42 Gd1 O55 75.85(13) . . ?
O60 Gd1 O55 76.80(13) . . ?
O43 Gd1 O55 125.60(14) . . ?
O56 Gd1 O55 54.42(13) . . ?
O52 Gd1 O55 83.01(14) . . ?
O41 Gd1 O51 84.01(14) . . ?
O42 Gd1 O51 124.50(13) . . ?
O60 Gd1 O51 153.35(13) . . ?
O43 Gd1 O51 74.97(14) . . ?
O56 Gd1 O51 81.40(13) . . ?
O52 Gd1 O51 53.67(13) . . ?
O55 Gd1 O51 117.70(13) . . ?
O41 Gd1 C15 172.54(15) . . ?
O42 Gd1 C15 102.98(15) . . ?
O60 Gd1 C15 80.51(14) . . ?
O43 Gd1 C15 101.31(16) . . ?
O56 Gd1 C15 27.59(14) . . ?
O52 Gd1 C15 89.84(16) . . ?
O55 Gd1 C15 27.16(14) . . ?
O51 Gd1 C15 102.60(15) . . ?
O41 Gd1 C1 92.84(15) . . ?
O42 Gd1 C1 102.79(15) . . ?
O60 Gd1 C1 175.04(15) . . ?
O43 Gd1 C1 101.75(16) . . ?
O56 Gd1 C1 83.61(14) . . ?
O52 Gd1 C1 26.92(15) . . ?
O55 Gd1 C1 99.29(15) . . ?
O51 Gd1 C1 26.94(15) . . ?
C15 Gd1 C1 94.62(16) . . ?
Si1 O1 W8 124.0(2) . . ?
Si1 O1 W10 124.38(18) . . ?
W8 O1 W10 91.21(12) . . ?
Si1 O1 W9 125.02(18) . . ?
W8 O1 W9 91.26(12) . . ?
W10 O1 W9 90.83(12) . . ?
Si1 O2 W5 124.19(17) . . ?
Si1 O2 W4 124.73(18) . . ?
W5 O2 W4 91.63(12) . . ?
Si1 O2 W2 124.18(19) . . ?
W5 O2 W2 90.96(12) . . ?
W4 O2 W2 91.19(12) . . ?
Si1 O3 W1 124.65(19) . . ?
Si1 O3 W6 124.19(19) . . ?
W1 O3 W6 91.32(11) . . ?
Si1 O3 W3 124.45(18) . . ?
W1 O3 W3 91.23(12) . . ?
W6 O3 W3 90.98(11) . . ?
Si1 O4 W12 124.81(19) . . ?
Si1 O4 W7 124.36(18) . . ?
W12 O4 W7 91.06(12) . . ?
Si1 O4 W11 124.74(19) . . ?
W12 O4 W11 90.86(11) . . ?
W7 O4 W11 90.74(12) . . ?
W9 O5 W8 121.31(18) . . ?
W3 O6 W6 122.74(17) . . ?
W10 O7 W5 151.7(2) . . ?
W12 O9 W11 121.12(17) . . ?
W7 O10 W12 121.41(18) . . ?
W2 O11 W4 121.66(18) . . ?
W4 O13 W5 120.79(19) . . ?
W1 O14 W2 151.53(19) . . ?
W3 O16 W8 151.6(2) . . ?
W9 O19 W6 151.3(2) . . ?
W10 O21 W9 121.55(19) . . ?
W6 O22 W4 151.06(19) . . ?
W1 O23 W3 121.31(17) . . ?
W6 O24 W1 121.55(16) . . ?
W8 O25 W11 152.29(19) . . ?
W4 O26 W9 152.3(2) . . ?
W12 O27 W10 152.9(2) . . ?
W11 O28 W7 121.71(19) . . ?
W1 O29 W7 151.2(2) . . ?
W11 O30 W3 151.6(2) . . ?
W8 O31 W10 121.72(17) . . ?
W5 O32 W2 121.56(18) . . ?
W7 O33 W2 153.16(19) . . ?
W5 O34 W12 151.3(2) . . ?
C1 O51 Gd1 91.5(3) . . ?
C1 O52 Gd1 93.0(3) . . ?
C15 O55 Gd1 90.7(3) . . ?
C15 O56 Gd1 92.3(3) . . ?
C29 O60 Gd1 132.4(3) . . ?
C8 N1 C9 124.4(4) . . ?
C8 N1 C6 117.8(4) . . ?
C9 N1 C6 117.2(5) . . ?
C23 N2 C22 126.5(4) . . ?
C23 N2 C20 115.7(4) . . ?
C22 N2 C20 117.1(4) . . ?
C36 N3 C37 125.5(4) . . ?
C36 N3 C34 119.8(4) . . ?
C37 N3 C34 114.8(4) . . ?
C43 N4 C45 121.4(5) . . ?
C43 N4 C44 120.9(6) . . ?
C45 N4 C44 117.6(5) . . ?
C46 N5 C47 122.3(6) . . ?
C46 N5 C48 120.6(5) . . ?
C47 N5 C48 117.2(5) . . ?
C49 N6 C51 123.6(5) . . ?
C49 N6 C50 120.3(6) . . ?
C51 N6 C50 116.1(6) . . ?
C52 N7 C53 110.3(6) . . ?
C52 N7 C55 110.7(5) . . ?
C53 N7 C55 108.7(5) . . ?
C52 N7 C54 108.9(5) . . ?
C53 N7 C54 108.0(5) . . ?
C55 N7 C54 110.2(4) . . ?
C57 N8 C59 109.1(5) . . ?
C57 N8 C56 110.3(5) . . ?
C59 N8 C56 109.3(5) . . ?
C57 N8 C58 109.6(4) . . ?
C59 N8 C58 110.0(5) . . ?
C56 N8 C58 108.7(5) . . ?
C62 N9 C60 110.2(4) . . ?
C62 N9 C63 109.9(4) . . ?
C60 N9 C63 109.3(4) . . ?
C62 N9 C61 108.1(4) . . ?
C60 N9 C61 109.0(4) . . ?
C63 N9 C61 110.4(4) . . ?
C65 N10 C67 108.5(6) . . ?
C65 N10 C66 113.2(7) . . ?
C67 N10 C66 110.0(6) . . ?
C65 N10 C64 108.1(6) . . ?
C67 N10 C64 107.9(7) . . ?
C66 N10 C64 109.0(7) . . ?
O51 C1 O52 121.0(5) . . ?
O51 C1 C2 119.6(5) . . ?
O52 C1 C2 119.4(5) . . ?
O51 C1 Gd1 61.6(3) . . ?
O52 C1 Gd1 60.0(3) . . ?
C2 C1 Gd1 170.8(4) . . ?
C3 C2 C7 119.7(5) . . ?
C3 C2 C1 120.2(5) . . ?
C7 C2 C1 120.2(5) . . ?
C4 C3 C2 120.6(6) . . ?
C3 C4 C5 119.7(6) . . ?
C6 C5 C4 119.1(5) . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 N1 118.6(4) . . ?
C7 C6 N1 120.0(5) . . ?
C6 C7 C2 119.6(5) . . ?
O53 C8 N1 119.7(5) . . ?
O53 C8 C12 122.8(5) . . ?
N1 C8 C12 117.5(5) . . ?
O54 C9 N1 119.9(5) . . ?
O54 C9 C10 123.8(5) . . ?
N1 C9 C10 116.3(5) . . ?
C14 C10 C11 121.0(5) 2_767 . ?
C14 C10 C9 118.4(5) 2_767 . ?
C11 C10 C9 120.6(5) . . ?
C11 C11 C12 120.4(7) 2_767 . ?
C11 C11 C10 118.5(6) 2_767 . ?
C12 C11 C10 121.1(5) . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 C8 119.7(5) . . ?
C11 C12 C8 120.0(5) . . ?
C12 C13 C14 119.9(5) . . ?
C10 C14 C13 119.9(5) 2_767 . ?
O55 C15 O56 121.1(5) . . ?
O55 C15 C16 121.0(5) . . ?
O56 C15 C16 117.8(5) . . ?
O55 C15 Gd1 62.1(3) . . ?
O56 C15 Gd1 60.1(3) . . ?
C16 C15 Gd1 166.3(4) . . ?
C21 C16 C17 120.0(5) . . ?
C21 C16 C15 119.4(5) . . ?
C17 C16 C15 120.6(5) . . ?
C18 C17 C16 120.3(5) . . ?
C17 C18 C19 120.4(5) . . ?
C18 C19 C20 118.8(5) . . ?
C21 C20 C19 121.5(5) . . ?
C21 C20 N2 118.8(5) . . ?
C19 C20 N2 119.6(5) . . ?
C20 C21 C16 119.1(5) . . ?
O57 C22 N2 121.2(5) . . ?
O57 C22 C26 124.1(5) . . ?
N2 C22 C26 114.7(5) . . ?
O58 C23 N2 120.6(5) . . ?
O58 C23 C24 123.3(5) . . ?
N2 C23 C24 116.2(4) . . ?
C28 C24 C25 121.0(5) 2_776 . ?
C28 C24 C23 119.2(4) 2_776 . ?
C25 C24 C23 119.7(5) . . ?
C26 C25 C25 120.3(5) . 2_776 ?
C26 C25 C24 121.4(5) . . ?
C25 C25 C24 118.2(6) 2_776 . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 C22 118.5(5) . . ?
C25 C26 C22 121.2(4) . . ?
C28 C27 C26 120.2(5) . . ?
C24 C28 C27 119.9(5) 2_776 . ?
O59 C29 O60 124.0(5) . . ?
O59 C29 C30 119.6(5) . . ?
O60 C29 C30 116.2(5) . . ?
C35 C30 C31 120.3(5) . . ?
C35 C30 C29 119.0(5) . . ?
C31 C30 C29 120.6(5) . . ?
C30 C31 C32 120.5(5) . . ?
C33 C32 C31 120.0(5) . . ?
C32 C33 C34 118.2(5) . . ?
C35 C34 C33 122.3(5) . . ?
C35 C34 N3 119.0(5) . . ?
C33 C34 N3 118.7(5) . . ?
C30 C35 C34 118.7(5) . . ?
O61 C36 N3 120.2(5) . . ?
O61 C36 C40 123.4(5) . . ?
N3 C36 C40 116.4(4) . . ?
O62 C37 N3 121.3(5) . . ?
O62 C37 C38 122.5(5) . . ?
N3 C37 C38 116.2(5) . . ?
C42 C38 C39 120.6(5) 2_675 . ?
C42 C38 C37 119.4(5) 2_675 . ?
C39 C38 C37 119.9(4) . . ?
C38 C39 C39 119.5(6) . 2_675 ?
C38 C39 C40 121.2(5) . . ?
C39 C39 C40 119.3(6) 2_675 . ?
C41 C40 C39 119.5(5) . . ?
C41 C40 C36 120.2(5) . . ?
C39 C40 C36 120.2(5) . . ?
C40 C41 C42 121.4(5) . . ?
C38 C42 C41 119.7(5) 2_675 . ?
O63 C43 N4 125.6(6) . . ?
O64 C46 N5 125.8(6) . . ?
O65 C49 N6 124.3(6) . . ?

_refine_diff_density_max         1.768
_refine_diff_density_min         -2.381
_refine_diff_density_rms         0.264

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Dy
_database_code_depnum_ccdc_archive 'CCDC 1976086'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yuan Wu'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H101 Dy N10 O62 Si W12'
_chemical_formula_weight         4435.36

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'
Dy Dy -0.1892 4.4098 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4365(3)
_cell_length_b                   20.3963(5)
_cell_length_c                   20.9995(6)
_cell_angle_alpha                62.581(3)
_cell_angle_beta                 88.293(2)
_cell_angle_gamma                88.125(2)
_cell_volume                     5105.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    18468
_cell_measurement_theta_min      3.5380
_cell_measurement_theta_max      31.4170

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.885
_exptl_crystal_F_000             4074
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    14.298
_shelx_estimated_absorpt_T_min   0.162
_shelx_estimated_absorpt_T_max   0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            51766
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.854
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17948
_reflns_number_gt                14810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17948
_refine_ls_number_parameters     1368
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.29476(12) 0.18544(11) 0.69253(9) 0.0031(4) Uiso 1 1 d . . . . .
W1 W 0.39595(2) 0.28473(2) 0.77330(2) 0.01044(7) Uani 1 1 d . . . . .
W2 W 0.51528(2) 0.28769(2) 0.62971(2) 0.01103(7) Uani 1 1 d . . . . .
W3 W 0.16967(2) 0.17482(2) 0.84798(2) 0.01065(7) Uani 1 1 d . . . . .
W4 W 0.29195(2) 0.02416(2) 0.85901(2) 0.01173(7) Uani 1 1 d . . . . .
W5 W 0.51999(2) 0.13323(2) 0.78818(2) 0.01108(7) Uani 1 1 d . . . . .
W6 W 0.16052(2) 0.34464(2) 0.67398(2) 0.01113(7) Uani 1 1 d . . . . .
W7 W 0.08059(2) 0.08123(2) 0.76771(2) 0.01158(7) Uani 1 1 d . . . . .
W8 W 0.41389(2) 0.18306(2) 0.54265(2) 0.01182(7) Uani 1 1 d . . . . .
W9 W 0.27985(2) 0.35036(2) 0.52916(2) 0.01222(7) Uani 1 1 d . . . . .
W10 W 0.20991(2) 0.08186(2) 0.60975(2) 0.01245(7) Uani 1 1 d . . . . .
W11 W 0.42401(2) 0.02822(2) 0.69941(2) 0.01177(7) Uani 1 1 d . . . . .
W12 W 0.07503(2) 0.25030(2) 0.59305(2) 0.01228(8) Uani 1 1 d . . . . .
O1 O 0.3949(3) 0.2129(3) 0.7135(2) 0.0089(11) Uani 1 1 d . . . . .
O2 O 0.3247(3) 0.1373(3) 0.6514(2) 0.0108(11) Uani 1 1 d . . . . .
O3 O 0.2272(3) 0.2568(3) 0.6410(2) 0.0106(11) Uani 1 1 d . . . . .
O4 O 0.2321(3) 0.1343(3) 0.7657(2) 0.0092(11) Uani 1 1 d . . . . .
O5 O -0.0295(3) 0.0355(3) 0.7825(2) 0.0180(13) Uani 1 1 d . . . . .
O6 O 0.1491(3) 0.3237(3) 0.5151(2) 0.0121(12) Uani 1 1 d . . . . .
O7 O 0.3103(3) 0.0076(3) 0.6583(2) 0.0145(12) Uani 1 1 d . . . . .
O8 O 0.3317(3) 0.2690(3) 0.5157(2) 0.0123(12) Uani 1 1 d . . . . .
O9 O 0.1074(3) 0.4158(3) 0.6857(3) 0.0175(13) Uani 1 1 d . . . . .
O10 O 0.5866(3) 0.2079(3) 0.7055(2) 0.0109(11) Uani 1 1 d . . . . .
O11 O 0.0635(3) 0.1245(3) 0.8314(2) 0.0110(11) Uani 1 1 d . . . . .
O12 O 0.6122(3) 0.3401(3) 0.5809(3) 0.0174(12) Uani 1 1 d . . . . .
O13 O 0.0548(3) 0.3202(3) 0.6309(2) 0.0130(12) Uani 1 1 d . . . . .
O14 O 0.3046(3) 0.1306(3) 0.5328(2) 0.0134(12) Uani 1 1 d . . . . .
O15 O 0.3018(3) 0.4233(3) 0.4473(2) 0.0188(13) Uani 1 1 d . . . . .
O16 O 0.1608(3) 0.0051(3) 0.8401(2) 0.0143(12) Uani 1 1 d . . . . .
O17 O 0.4893(3) 0.3289(3) 0.6945(2) 0.0113(11) Uani 1 1 d . . . . .
O18 O 0.3191(3) -0.0567(3) 0.9334(2) 0.0194(13) Uani 1 1 d . . . . .
O19 O 0.1317(3) 0.2622(3) 0.7633(2) 0.0101(11) Uani 1 1 d . . . . .
O20 O 0.1182(3) 0.1916(3) 0.9141(2) 0.0171(13) Uani 1 1 d . . . . .
O21 O 0.0478(3) 0.1731(3) 0.6884(2) 0.0117(11) Uani 1 1 d . . . . .
O22 O 0.1401(3) 0.0378(3) 0.5756(3) 0.0189(13) Uani 1 1 d . . . . .
O23 O 0.6206(3) 0.0880(3) 0.8392(3) 0.0163(12) Uani 1 1 d . . . . .
O24 O 0.2912(3) 0.3388(3) 0.7110(2) 0.0119(12) Uani 1 1 d . . . . .
O25 O 0.4964(3) 0.2254(3) 0.5861(2) 0.0125(12) Uani 1 1 d . . . . .
O26 O 0.4743(3) 0.0879(3) 0.6048(2) 0.0120(12) Uani 1 1 d . . . . .
O27 O 0.4922(3) -0.0519(3) 0.7226(2) 0.0150(12) Uani 1 1 d . . . . .
O28 O 0.2323(3) 0.0811(3) 0.9031(2) 0.0112(11) Uani 1 1 d . . . . .
O29 O 0.1388(3) 0.1742(3) 0.5777(2) 0.0115(11) Uani 1 1 d . . . . .
O30 O 0.3443(3) 0.0043(3) 0.7841(2) 0.0107(11) Uani 1 1 d . . . . .
O31 O 0.1437(3) 0.0558(3) 0.6993(2) 0.0121(12) Uani 1 1 d . . . . .
O32 O 0.4126(3) 0.0777(3) 0.8461(2) 0.0105(11) Uani 1 1 d . . . . .
O33 O 0.2188(3) 0.3994(3) 0.5792(2) 0.0109(11) Uani 1 1 d . . . . .
O34 O 0.4788(3) 0.2039(3) 0.4650(2) 0.0157(12) Uani 1 1 d . . . . .
O35 O 0.4936(3) 0.2068(3) 0.8197(2) 0.0118(11) Uani 1 1 d . . . . .
O36 O -0.0366(3) 0.2585(3) 0.5532(3) 0.0190(13) Uani 1 1 d . . . . .
O37 O 0.5037(3) 0.0806(3) 0.7340(2) 0.0108(11) Uani 1 1 d . . . . .
O38 O 0.4162(3) 0.3364(3) 0.8167(2) 0.0149(12) Uani 1 1 d . . . . .
O39 O 0.2971(3) 0.2194(3) 0.8341(2) 0.0124(12) Uani 1 1 d . . . . .
O40 O 0.4035(3) 0.3430(3) 0.5758(2) 0.0135(12) Uani 1 1 d . . . . .
Dy1 Dy 0.31196(2) 0.46733(2) -0.04789(2) 0.01560(9) Uani 1 1 d . . . . .
O41 O 0.4262(4) 0.5590(3) -0.1073(3) 0.0308(16) Uani 1 1 d . . . . .
H41B H 0.472472 0.573352 -0.090251 0.037 Uiso 1 1 d R U . . .
H41C H 0.423642 0.587132 -0.152211 0.037 Uiso 1 1 d R U . . .
O42 O 0.4205(4) 0.4148(3) -0.1033(3) 0.0316(16) Uani 1 1 d . . . . .
H42B H 0.404311 0.388617 -0.123154 0.038 Uiso 1 1 d R U . . .
H42C H 0.479831 0.428727 -0.116434 0.038 Uiso 1 1 d R U . . .
O43 O 0.3058(4) 0.5377(3) 0.0136(3) 0.0236(14) Uani 1 1 d . . . . .
H43A H 0.272468 0.525916 0.052223 0.028 Uiso 1 1 d R U . . .
H43B H 0.324408 0.581916 -0.001917 0.028 Uiso 1 1 d R U . . .
O51 O 0.1649(4) 0.5410(3) -0.0933(3) 0.0293(15) Uani 1 1 d . . . . .
O52 O 0.2460(4) 0.5085(3) -0.1675(3) 0.0216(13) Uani 1 1 d . . . . .
O53 O -0.1388(4) 0.4840(3) -0.3123(3) 0.0235(14) Uani 1 1 d . . . . .
O54 O 0.1373(4) 0.6205(3) -0.4114(3) 0.0197(13) Uani 1 1 d . . . . .
O55 O 0.2265(3) 0.3595(3) -0.0258(3) 0.0187(13) Uani 1 1 d . . . . .
O56 O 0.2046(4) 0.3988(3) 0.0553(3) 0.0199(13) Uani 1 1 d . . . . .
O57 O -0.0788(3) 0.1844(3) 0.0301(3) 0.0180(12) Uani 1 1 d . . . . .
O58 O 0.2052(3) 0.0493(3) 0.1176(3) 0.0179(13) Uani 1 1 d . . . . .
O59 O 0.4247(3) 0.4009(3) 0.0429(3) 0.0190(13) Uani 1 1 d . . . . .
O60 O 0.4629(4) 0.2830(3) 0.0780(3) 0.0263(14) Uani 1 1 d . . . . .
O61 O 0.2699(3) 0.1176(3) 0.3589(3) 0.0233(14) Uani 1 1 d . . . . .
O62 O 0.5850(3) 0.2012(3) 0.3298(3) 0.0217(14) Uani 1 1 d . . . . .
N1 N -0.0035(4) 0.5553(4) -0.3639(3) 0.0150(15) Uani 1 1 d . . . . .
N2 N 0.0580(4) 0.1124(3) 0.0790(3) 0.0139(15) Uani 1 1 d . . . . .
N3 N 0.4253(4) 0.1615(4) 0.3488(3) 0.0161(15) Uani 1 1 d . . . . .
C1 C 0.1701(5) 0.5369(5) -0.1518(4) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.0838(5) 0.5632(4) -0.2017(4) 0.0192(19) Uani 1 1 d . . . . .
C3 C 0.0053(6) 0.6027(5) -0.1897(4) 0.027(2) Uani 1 1 d . . . . .
H3A H 0.007118 0.612948 -0.150973 0.032 Uiso 1 1 calc R U . . .
C4 C -0.0756(6) 0.6268(5) -0.2350(5) 0.034(2) Uani 1 1 d . . . . .
H4A H -0.128267 0.652548 -0.226472 0.041 Uiso 1 1 calc R U . . .
C5 C -0.0769(6) 0.6121(5) -0.2927(4) 0.028(2) Uani 1 1 d . . . . .
H5A H -0.130234 0.628909 -0.323891 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0001(5) 0.5727(4) -0.3044(4) 0.0178(18) Uani 1 1 d . . . . .
C7 C 0.0800(5) 0.5477(4) -0.2591(4) 0.0132(17) Uani 1 1 d . . . . .
H7A H 0.131205 0.520426 -0.267016 0.016 Uiso 1 1 calc R U . . .
C8 C -0.0781(5) 0.5073(5) -0.3618(4) 0.0187(19) Uani 1 1 d . . . . .
C9 C 0.0743(5) 0.5813(4) -0.4156(4) 0.0155(18) Uani 1 1 d . . . . .
C10 C 0.0737(5) 0.5575(4) -0.4715(3) 0.0117(17) Uani 1 1 d . . . . .
C11 C -0.0008(5) 0.5113(4) -0.4733(4) 0.0142(18) Uani 1 1 d . . . . .
C12 C -0.0774(5) 0.4867(4) -0.4203(4) 0.0148(18) Uani 1 1 d . . . . .
C13 C -0.1498(5) 0.4419(4) -0.4222(4) 0.0181(19) Uani 1 1 d . . . . .
H13A H -0.200341 0.426226 -0.387570 0.022 Uiso 1 1 calc R U . . .
C14 C -0.1481(5) 0.4193(4) -0.4763(4) 0.0179(19) Uani 1 1 d . . . . .
H14A H -0.197413 0.388662 -0.476973 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1960(5) 0.3491(5) 0.0357(4) 0.021(2) Uani 1 1 d . . . . .
C16 C 0.1555(5) 0.2768(4) 0.0863(4) 0.0165(19) Uani 1 1 d . . . . .
C17 C 0.1583(5) 0.2519(4) 0.1602(4) 0.0176(19) Uani 1 1 d . . . . .
H17A H 0.182148 0.282252 0.178211 0.021 Uiso 1 1 calc R U . . .
C18 C 0.1256(5) 0.1820(5) 0.2066(4) 0.021(2) Uani 1 1 d . . . . .
H18A H 0.128095 0.165437 0.255835 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0893(5) 0.1365(5) 0.1805(4) 0.0195(19) Uani 1 1 d . . . . .
H19A H 0.066148 0.089900 0.211906 0.023 Uiso 1 1 calc R U . . .
C20 C 0.0880(5) 0.1613(4) 0.1073(4) 0.0136(17) Uani 1 1 d . . . . .
C21 C 0.1208(5) 0.2305(4) 0.0600(4) 0.0154(18) Uani 1 1 d . . . . .
H21A H 0.119835 0.246198 0.010877 0.018 Uiso 1 1 calc R U . . .
C22 C -0.0287(5) 0.1316(4) 0.0374(4) 0.0135(18) Uani 1 1 d . U . . .
C23 C 0.1272(5) 0.0552(4) 0.0869(3) 0.0122(17) Uani 1 1 d . . . . .
C24 C 0.0998(5) 0.0069(4) 0.0551(4) 0.0136(18) Uani 1 1 d . . . . .
C25 C 0.0115(5) 0.0230(4) 0.0153(4) 0.0097(16) Uani 1 1 d . . . . .
C26 C -0.0516(5) 0.0822(4) 0.0061(4) 0.0125(17) Uani 1 1 d . . . . .
C27 C -0.1383(5) 0.0957(4) -0.0325(4) 0.0138(16) Uiso 1 1 d . . . . .
H27A H -0.180675 0.134868 -0.037877 0.017 Uiso 1 1 calc R U . . .
C28 C -0.1623(5) 0.0505(4) -0.0635(4) 0.0126(17) Uani 1 1 d . . . . .
H28A H -0.220250 0.059577 -0.089686 0.015 Uiso 1 1 calc R U . . .
C29 C 0.4301(5) 0.3329(5) 0.0896(4) 0.0186(19) Uani 1 1 d . . . . .
C30 C 0.3980(5) 0.3159(5) 0.1650(4) 0.0173(19) Uani 1 1 d . . . . .
C31 C 0.3556(5) 0.3707(5) 0.1803(4) 0.0165(19) Uani 1 1 d . . . . .
H31A H 0.342605 0.417606 0.143099 0.020 Uiso 1 1 calc R U . . .
C32 C 0.3325(5) 0.3553(4) 0.2513(4) 0.0204(19) Uani 1 1 d . . . . .
H32A H 0.302941 0.391584 0.261118 0.024 Uiso 1 1 calc R U . . .
C33 C 0.3538(5) 0.2857(5) 0.3069(4) 0.0173(19) Uani 1 1 d . . . . .
H33A H 0.339911 0.275250 0.354255 0.021 Uiso 1 1 calc R U . . .
C34 C 0.3957(5) 0.2324(4) 0.2911(4) 0.0140(18) Uani 1 1 d . . . . .
C35 C 0.4171(5) 0.2456(4) 0.2210(4) 0.0155(18) Uani 1 1 d . . . . .
H35A H 0.443697 0.208175 0.211629 0.019 Uiso 1 1 calc R U . . .
C36 C 0.3536(5) 0.1088(4) 0.3830(4) 0.0169(18) Uani 1 1 d . . . . .
C37 C 0.5277(5) 0.1534(4) 0.3656(4) 0.0157(18) Uani 1 1 d . . . . .
C38 C 0.5572(5) 0.0844(4) 0.4285(4) 0.0162(18) Uani 1 1 d . . . . .
C39 C 0.4854(5) 0.0322(4) 0.4688(3) 0.0106(15) Uiso 1 1 d . . . . .
C40 C 0.3843(5) 0.0412(4) 0.4485(4) 0.0145(18) Uani 1 1 d . . . . .
C41 C 0.3160(5) -0.0097(5) 0.4894(4) 0.0200(19) Uani 1 1 d . . . . .
H41A H 0.249548 -0.002336 0.476247 0.024 Uiso 1 1 calc R U . . .
C42 C 0.3450(5) -0.0732(4) 0.5513(4) 0.0171(18) Uani 1 1 d . . . . .
H42A H 0.297837 -0.107738 0.578798 0.021 Uiso 1 1 calc R U . . .
N4 N 0.4343(4) 0.1445(3) 1.0250(3) 0.0138(14) Uani 1 1 d . . . . .
C51 C 0.5218(5) 0.1902(4) 0.9868(4) 0.0162(18) Uani 1 1 d . . . . .
H51A H 0.581330 0.159941 1.000529 0.024 Uiso 1 1 calc R U . . .
H51B H 0.513494 0.210520 0.935954 0.024 Uiso 1 1 calc R U . . .
H51C H 0.526935 0.229633 0.999409 0.024 Uiso 1 1 calc R U . . .
C52 C 0.4460(5) 0.1128(4) 1.1045(4) 0.0185(19) Uani 1 1 d . . . . .
H52A H 0.504822 0.081792 1.118770 0.028 Uiso 1 1 calc R U . . .
H52B H 0.451843 0.152240 1.116978 0.028 Uiso 1 1 calc R U . . .
H52C H 0.388859 0.084144 1.128577 0.028 Uiso 1 1 calc R U . . .
C53 C 0.3430(5) 0.1926(4) 1.0028(4) 0.0175(19) Uani 1 1 d . . . . .
H53A H 0.285899 0.163917 1.026991 0.026 Uiso 1 1 calc R U . . .
H53B H 0.348890 0.232018 1.015364 0.026 Uiso 1 1 calc R U . . .
H53C H 0.335449 0.212904 0.951909 0.026 Uiso 1 1 calc R U . . .
C54 C 0.4267(6) 0.0824(5) 1.0065(4) 0.026(2) Uani 1 1 d . . . . .
H54A H 0.486036 0.051957 1.021070 0.039 Uiso 1 1 calc R U . . .
H54B H 0.369996 0.053331 1.030882 0.039 Uiso 1 1 calc R U . . .
H54C H 0.419262 0.101995 0.955611 0.039 Uiso 1 1 calc R U . . .
N5 N 0.5588(4) 0.4584(4) 0.3679(3) 0.0198(16) Uani 1 1 d . . . . .
C55 C 0.4784(5) 0.4924(5) 0.3132(4) 0.031(2) Uani 1 1 d . . . . .
H55A H 0.484664 0.545090 0.289218 0.047 Uiso 1 1 calc R U . . .
H55B H 0.484856 0.473778 0.278762 0.047 Uiso 1 1 calc R U . . .
H55C H 0.414392 0.479936 0.336716 0.047 Uiso 1 1 calc R U . . .
C56 C 0.6578(5) 0.4788(4) 0.3307(4) 0.025(2) Uani 1 1 d . . . . .
H56A H 0.663405 0.531606 0.307265 0.038 Uiso 1 1 calc R U . . .
H56B H 0.709680 0.457048 0.365158 0.038 Uiso 1 1 calc R U . . .
H56C H 0.663930 0.460981 0.295643 0.038 Uiso 1 1 calc R U . . .
C57 C 0.5490(6) 0.4872(5) 0.4219(4) 0.028(2) Uani 1 1 d . . . . .
H57A H 0.555882 0.539893 0.398068 0.042 Uiso 1 1 calc R U . . .
H57B H 0.484879 0.475114 0.445219 0.042 Uiso 1 1 calc R U . . .
H57C H 0.600161 0.465104 0.456972 0.042 Uiso 1 1 calc R U . . .
C58 C 0.5482(6) 0.3769(4) 0.4046(4) 0.029(2) Uani 1 1 d . . . . .
H58A H 0.484253 0.364705 0.428263 0.043 Uiso 1 1 calc R U . . .
H58B H 0.553902 0.358618 0.369898 0.043 Uiso 1 1 calc R U . . .
H58C H 0.599651 0.354684 0.439412 0.043 Uiso 1 1 calc R U . . .
N6 N -0.2160(4) 0.1019(4) 0.6449(4) 0.0253(17) Uani 1 1 d . . . . .
C59 C -0.2638(6) 0.0318(5) 0.6987(6) 0.049(3) Uani 1 1 d . . . . .
H59A H -0.276832 0.001328 0.676237 0.074 Uiso 1 1 calc R U . . .
H59B H -0.219771 0.005758 0.738135 0.074 Uiso 1 1 calc R U . . .
H59C H -0.325226 0.043631 0.715973 0.074 Uiso 1 1 calc R U . . .
C60 C -0.2834(6) 0.1436(6) 0.5840(5) 0.053(3) Uani 1 1 d . . . . .
H60A H -0.297437 0.113840 0.560938 0.080 Uiso 1 1 calc R U . . .
H60B H -0.344496 0.155791 0.601430 0.080 Uiso 1 1 calc R U . . .
H60C H -0.252069 0.188181 0.550135 0.080 Uiso 1 1 calc R U . . .
C61 C -0.1956(5) 0.1493(5) 0.6796(5) 0.028(2) Uani 1 1 d . . . . .
H61A H -0.151947 0.123172 0.719231 0.042 Uiso 1 1 calc R U . . .
H61B H -0.164653 0.193856 0.645263 0.042 Uiso 1 1 calc R U . . .
H61C H -0.257080 0.161466 0.696557 0.042 Uiso 1 1 calc R U . . .
C62 C -0.1206(5) 0.0819(5) 0.6185(4) 0.029(2) Uani 1 1 d . . . . .
H62A H -0.134696 0.051364 0.596274 0.043 Uiso 1 1 calc R U . . .
H62B H -0.089068 0.126106 0.584073 0.043 Uiso 1 1 calc R U . . .
H62C H -0.077111 0.055446 0.658148 0.043 Uiso 1 1 calc R U . . .
N7 N 0.7847(5) 0.2033(5) 0.1899(4) 0.037(2) Uani 1 1 d . . . . .
C63 C 0.8197(9) 0.1872(8) 0.2627(6) 0.085(4) Uani 1 1 d . U . . .
H63A H 0.784197 0.145997 0.298504 0.128 Uiso 1 1 calc R U . . .
H63B H 0.889711 0.175476 0.265995 0.128 Uiso 1 1 calc R U . . .
H63C H 0.807510 0.229731 0.270249 0.128 Uiso 1 1 calc R U . . .
C64 C 0.6751(6) 0.2152(7) 0.1858(6) 0.067(4) Uani 1 1 d . . . . .
H64A H 0.643552 0.172870 0.223233 0.100 Uiso 1 1 calc R U . . .
H64B H 0.657834 0.258224 0.191523 0.100 Uiso 1 1 calc R U . . .
H64C H 0.653013 0.222117 0.140013 0.100 Uiso 1 1 calc R U . . .
C65 C 0.8378(7) 0.2662(6) 0.1339(6) 0.065(4) Uani 1 1 d . . . . .
H65A H 0.822142 0.309866 0.138860 0.098 Uiso 1 1 calc R U . . .
H65B H 0.908295 0.256236 0.138662 0.098 Uiso 1 1 calc R U . . .
H65C H 0.817814 0.273561 0.087492 0.098 Uiso 1 1 calc R U . . .
C66 C 0.8080(7) 0.1358(6) 0.1830(5) 0.050(3) Uani 1 1 d . . . . .
H66A H 0.772879 0.095084 0.219844 0.075 Uiso 1 1 calc R U . . .
H66B H 0.787836 0.142755 0.136793 0.075 Uiso 1 1 calc R U . . .
H66C H 0.878317 0.125430 0.187964 0.075 Uiso 1 1 calc R U . . .
N8 N 0.7935(5) 0.2887(4) 0.8157(4) 0.0283(18) Uani 1 1 d . . . . .
O71 O 0.7020(4) 0.2978(4) 0.9031(4) 0.0469(19) Uani 1 1 d . . . . .
C71 C 0.7810(6) 0.2839(4) 0.8797(5) 0.028(2) Uani 1 1 d . . . . .
H71A H 0.835563 0.268973 0.909738 0.034 Uiso 1 1 calc R U . . .
C72 C 0.8874(6) 0.2740(6) 0.7906(5) 0.052(3) Uani 1 1 d . . . . .
H72A H 0.880890 0.280522 0.742641 0.077 Uiso 1 1 calc R U . . .
H72B H 0.935771 0.307406 0.790963 0.077 Uiso 1 1 calc R U . . .
H72C H 0.908601 0.224054 0.821459 0.077 Uiso 1 1 calc R U . . .
C73 C 0.7131(6) 0.3145(7) 0.7644(5) 0.056(3) Uani 1 1 d . . . . .
H73A H 0.735610 0.314415 0.720665 0.085 Uiso 1 1 calc R U . . .
H73B H 0.657509 0.282421 0.783983 0.085 Uiso 1 1 calc R U . . .
H73C H 0.693115 0.363809 0.754794 0.085 Uiso 1 1 calc R U . . .
N9 N -0.0143(5) -0.1669(4) 0.5815(4) 0.0282(18) Uani 1 1 d . . . . .
O72 O 0.1545(4) -0.1770(4) 0.5729(4) 0.0439(18) Uani 1 1 d . . . . .
C74 C 0.0701(6) -0.2009(6) 0.5771(5) 0.038(3) Uani 1 1 d . . . . .
H74A H 0.064957 -0.246237 0.577126 0.045 Uiso 1 1 calc R U . . .
C75 C -0.1105(5) -0.2015(5) 0.5886(4) 0.035(3) Uani 1 1 d . . . . .
H75A H -0.162903 -0.169591 0.591088 0.053 Uiso 1 1 calc R U . . .
H75B H -0.120118 -0.209863 0.547791 0.053 Uiso 1 1 calc R U . . .
H75C H -0.111714 -0.247868 0.631547 0.053 Uiso 1 1 calc R U . . .
C76 C -0.0137(6) -0.0954(5) 0.5822(5) 0.038(3) Uani 1 1 d . . . . .
H76A H -0.080854 -0.079646 0.585633 0.057 Uiso 1 1 calc R U . . .
H76B H 0.023144 -0.100080 0.622604 0.057 Uiso 1 1 calc R U . . .
H76C H 0.017093 -0.059526 0.538691 0.057 Uiso 1 1 calc R U . . .
N10 N 0.0581(5) 0.5859(4) 0.1039(4) 0.0294(19) Uani 1 1 d . . . . .
O73 O 0.2065(4) 0.5216(3) 0.1315(3) 0.0315(15) Uani 1 1 d . . . . .
C77 C 0.1359(6) 0.5542(5) 0.1459(5) 0.030(2) Uani 1 1 d . . . . .
H77A H 0.137866 0.556500 0.189051 0.036 Uiso 1 1 calc R U . . .
C78 C -0.0193(6) 0.6255(5) 0.1245(5) 0.032(2) Uani 1 1 d . . . . .
H78A H -0.069460 0.644767 0.088433 0.048 Uiso 1 1 calc R U . . .
H78B H -0.049051 0.592114 0.169623 0.048 Uiso 1 1 calc R U . . .
H78C H 0.010023 0.665453 0.128969 0.048 Uiso 1 1 calc R U . . .
C79 C 0.0465(6) 0.5841(6) 0.0353(5) 0.050(3) Uani 1 1 d . . . . .
H79A H -0.013950 0.609857 0.013221 0.075 Uiso 1 1 calc R U . . .
H79B H 0.102148 0.607557 0.004155 0.075 Uiso 1 1 calc R U . . .
H79C H 0.043831 0.533747 0.043827 0.075 Uiso 1 1 calc R U . . .
O81 O 0.4076(4) 0.6424(3) -0.2480(3) 0.0303(15) Uani 1 1 d . . . . .
H81A H 0.424776 0.687165 -0.265209 0.036 Uiso 1 1 d R U . . .
H81B H 0.354446 0.641495 -0.268469 0.036 Uiso 1 1 d R U . . .
O82 O 0.2438(4) 0.6842(3) -0.3352(3) 0.0385(17) Uani 1 1 d . . . . .
H82A H 0.222665 0.728624 -0.358304 0.046 Uiso 1 1 d R U . . .
H82B H 0.217475 0.658884 -0.352644 0.046 Uiso 1 1 d R U . . .
O83 O 0.6064(4) 0.4403(4) -0.1650(3) 0.055(2) Uani 1 1 d . . . . .
H83A H 0.621357 0.394529 -0.147266 0.067 Uiso 1 1 d R U . . .
H83B H 0.655907 0.462189 -0.159826 0.067 Uiso 1 1 d R U . . .
O84 O 0.3497(5) 0.6779(4) -0.0179(4) 0.027(3) Uani 0.780(12) 1 d . . P . .
O84B O 0.4106(18) 0.6311(16) 0.0402(14) 0.037(9) Uiso 0.220(12) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.614(5) . ?
Si1 O1 1.622(4) . ?
Si1 O3 1.624(5) . ?
Si1 O4 1.631(4) . ?
W1 O38 1.711(5) . ?
W1 O24 1.894(4) . ?
W1 O39 1.902(4) . ?
W1 O17 1.923(4) . ?
W1 O35 1.926(5) . ?
W1 O1 2.328(5) . ?
W2 O12 1.700(5) . ?
W2 O25 1.903(5) . ?
W2 O40 1.904(4) . ?
W2 O17 1.920(5) . ?
W2 O10 1.924(4) . ?
W2 O1 2.357(4) . ?
W3 O20 1.701(5) . ?
W3 O28 1.902(5) . ?
W3 O19 1.918(4) . ?
W3 O39 1.916(4) . ?
W3 O11 1.914(4) . ?
W3 O4 2.357(5) . ?
W4 O18 1.707(5) . ?
W4 O30 1.906(5) . ?
W4 O16 1.908(4) . ?
W4 O32 1.927(4) . ?
W4 O28 1.932(5) . ?
W4 O4 2.336(4) . ?
W5 O23 1.709(5) . ?
W5 O32 1.891(4) . ?
W5 O37 1.910(5) . ?
W5 O35 1.919(5) . ?
W5 O10 1.922(4) . ?
W5 O1 2.358(4) . ?
W6 O9 1.710(5) . ?
W6 O19 1.894(4) . ?
W6 O13 1.904(4) . ?
W6 O24 1.920(4) . ?
W6 O33 1.933(4) . ?
W6 O3 2.344(5) . ?
W7 O5 1.717(4) . ?
W7 O21 1.896(5) . ?
W7 O31 1.908(5) . ?
W7 O11 1.918(5) . ?
W7 O16 1.924(5) . ?
W7 O4 2.328(4) . ?
W8 O34 1.704(4) . ?
W8 O8 1.899(5) . ?
W8 O25 1.913(5) . ?
W8 O14 1.915(4) . ?
W8 O26 1.938(5) . ?
W8 O2 2.340(4) . ?
W9 O15 1.702(5) . ?
W9 O33 1.908(5) . ?
W9 O8 1.915(5) . ?
W9 O40 1.921(4) . ?
W9 O6 1.926(4) . ?
W9 O3 2.349(4) . ?
W10 O22 1.700(5) . ?
W10 O31 1.902(4) . ?
W10 O29 1.914(5) . ?
W10 O7 1.918(5) . ?
W10 O14 1.923(4) . ?
W10 O2 2.351(4) . ?
W11 O27 1.716(5) . ?
W11 O26 1.906(4) . ?
W11 O37 1.911(5) . ?
W11 O30 1.916(4) . ?
W11 O7 1.926(4) . ?
W11 O2 2.360(5) . ?
W12 O36 1.706(4) . ?
W12 O29 1.900(5) . ?
W12 O6 1.911(4) . ?
W12 O21 1.927(4) . ?
W12 O13 1.934(5) . ?
W12 O3 2.340(4) . ?
Dy1 O41 2.309(5) . ?
Dy1 O43 2.329(5) . ?
Dy1 O59 2.328(5) . ?
Dy1 O55 2.358(5) . ?
Dy1 O42 2.361(6) . ?
Dy1 O51 2.381(5) . ?
Dy1 O56 2.426(5) . ?
Dy1 O52 2.438(5) . ?
Dy1 C15 2.741(8) . ?
Dy1 C1 2.762(7) . ?
O51 C1 1.268(9) . ?
O52 C1 1.266(10) . ?
O53 C8 1.220(8) . ?
O54 C9 1.215(8) . ?
O55 C15 1.265(9) . ?
O56 C15 1.268(10) . ?
O57 C22 1.201(9) . ?
O58 C23 1.221(8) . ?
O59 C29 1.280(9) . ?
O60 C29 1.217(10) . ?
O61 C36 1.220(8) . ?
O62 C37 1.203(8) . ?
N1 C9 1.411(9) . ?
N1 C8 1.409(9) . ?
N1 C6 1.451(9) . ?
N2 C22 1.411(9) . ?
N2 C23 1.419(10) . ?
N2 C20 1.447(9) . ?
N3 C36 1.384(9) . ?
N3 C37 1.416(8) . ?
N3 C34 1.448(9) . ?
C1 C2 1.498(10) . ?
C2 C7 1.382(10) . ?
C2 C3 1.392(11) . ?
C3 C4 1.387(10) . ?
C4 C5 1.376(11) . ?
C5 C6 1.375(11) . ?
C6 C7 1.378(9) . ?
C8 C12 1.470(10) . ?
C9 C10 1.462(10) . ?
C10 C14 1.384(10) 2_564 ?
C10 C11 1.410(10) . ?
C11 C11 1.395(15) 2_564 ?
C11 C12 1.415(9) . ?
C12 C13 1.370(10) . ?
C13 C14 1.407(11) . ?
C15 C16 1.474(10) . ?
C16 C17 1.394(10) . ?
C16 C21 1.392(11) . ?
C17 C18 1.382(10) . ?
C18 C19 1.383(11) . ?
C19 C20 1.381(10) . ?
C20 C21 1.378(10) . ?
C22 C26 1.479(11) . ?
C23 C24 1.481(10) . ?
C24 C28 1.364(10) 2 ?
C24 C25 1.413(9) . ?
C25 C26 1.393(10) . ?
C25 C25 1.405(14) 2 ?
C26 C27 1.386(9) . ?
C27 C28 1.401(10) . ?
C29 C30 1.509(10) . ?
C30 C31 1.397(11) . ?
C30 C35 1.394(10) . ?
C31 C32 1.403(10) . ?
C32 C33 1.388(10) . ?
C33 C34 1.374(11) . ?
C34 C35 1.392(10) . ?
C36 C40 1.488(10) . ?
C37 C38 1.472(10) . ?
C38 C42 1.372(9) 2_656 ?
C38 C39 1.403(9) . ?
C39 C40 1.416(9) . ?
C39 C39 1.418(13) 2_656 ?
C40 C41 1.362(10) . ?
C41 C42 1.401(10) . ?
N4 C53 1.490(9) . ?
N4 C51 1.490(8) . ?
N4 C54 1.492(10) . ?
N4 C52 1.498(8) . ?
N5 C58 1.486(10) . ?
N5 C56 1.493(9) . ?
N5 C57 1.499(10) . ?
N5 C55 1.502(9) . ?
N6 C61 1.489(10) . ?
N6 C60 1.483(10) . ?
N6 C62 1.499(9) . ?
N6 C59 1.503(11) . ?
N7 C65 1.469(11) . ?
N7 C66 1.472(12) . ?
N7 C64 1.483(10) . ?
N7 C63 1.495(12) . ?
N8 C71 1.307(11) . ?
N8 C72 1.429(11) . ?
N8 C73 1.453(10) . ?
O71 C71 1.236(10) . ?
N9 C74 1.332(11) . ?
N9 C76 1.466(11) . ?
N9 C75 1.465(9) . ?
O72 C74 1.233(9) . ?
N10 C77 1.332(10) . ?
N10 C78 1.470(11) . ?
N10 C79 1.470(10) . ?
O73 C77 1.249(10) . ?
O84 O84B 1.42(3) . ?

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
_geom_angle_publ_flag
O2 Si1 O1 109.6(2) . . ?
O2 Si1 O3 109.9(3) . . ?
O1 Si1 O3 109.4(3) . . ?
O2 Si1 O4 109.2(3) . . ?
O1 Si1 O4 109.1(2) . . ?
O3 Si1 O4 109.7(2) . . ?
O38 W1 O24 102.0(2) . . ?
O38 W1 O39 101.1(2) . . ?
O24 W1 O39 86.94(19) . . ?
O38 W1 O17 100.0(2) . . ?
O24 W1 O17 89.46(19) . . ?
O39 W1 O17 159.0(2) . . ?
O38 W1 O35 99.6(2) . . ?
O24 W1 O35 158.4(2) . . ?
O39 W1 O35 88.27(19) . . ?
O17 W1 O35 87.50(19) . . ?
O38 W1 O1 171.21(18) . . ?
O24 W1 O1 84.60(19) . . ?
O39 W1 O1 84.96(19) . . ?
O17 W1 O1 74.08(18) . . ?
O35 W1 O1 74.01(18) . . ?
O12 W2 O25 102.3(2) . . ?
O12 W2 O40 102.1(2) . . ?
O25 W2 O40 85.7(2) . . ?
O12 W2 O17 100.4(2) . . ?
O25 W2 O17 157.23(18) . . ?
O40 W2 O17 88.5(2) . . ?
O12 W2 O10 100.1(2) . . ?
O25 W2 O10 89.1(2) . . ?
O40 W2 O10 157.73(18) . . ?
O17 W2 O10 88.0(2) . . ?
O12 W2 O1 170.88(19) . . ?
O25 W2 O1 84.12(18) . . ?
O40 W2 O1 84.68(17) . . ?
O17 W2 O1 73.43(17) . . ?
O10 W2 O1 73.24(16) . . ?
O20 W3 O28 100.8(2) . . ?
O20 W3 O19 102.0(2) . . ?
O28 W3 O19 157.2(2) . . ?
O20 W3 O39 101.8(2) . . ?
O28 W3 O39 88.81(19) . . ?
O19 W3 O39 85.64(18) . . ?
O20 W3 O11 100.7(2) . . ?
O28 W3 O11 88.1(2) . . ?
O19 W3 O11 88.63(19) . . ?
O39 W3 O11 157.5(2) . . ?
O20 W3 O4 171.8(2) . . ?
O28 W3 O4 73.46(18) . . ?
O19 W3 O4 83.95(18) . . ?
O39 W3 O4 84.15(18) . . ?
O11 W3 O4 73.59(17) . . ?
O18 W4 O30 101.6(2) . . ?
O18 W4 O16 100.5(2) . . ?
O30 W4 O16 90.2(2) . . ?
O18 W4 O32 101.3(2) . . ?
O30 W4 O32 85.22(19) . . ?
O16 W4 O32 158.21(19) . . ?
O18 W4 O28 100.4(2) . . ?
O30 W4 O28 157.79(19) . . ?
O16 W4 O28 88.1(2) . . ?
O32 W4 O28 88.13(19) . . ?
O18 W4 O4 171.49(19) . . ?
O30 W4 O4 84.80(18) . . ?
O16 W4 O4 73.68(17) . . ?
O32 W4 O4 84.68(17) . . ?
O28 W4 O4 73.48(17) . . ?
O23 W5 O32 102.2(2) . . ?
O23 W5 O37 101.7(2) . . ?
O32 W5 O37 86.2(2) . . ?
O23 W5 O35 100.6(2) . . ?
O32 W5 O35 89.8(2) . . ?
O37 W5 O35 157.64(18) . . ?
O23 W5 O10 99.9(2) . . ?
O32 W5 O10 157.84(18) . . ?
O37 W5 O10 87.8(2) . . ?
O35 W5 O10 87.7(2) . . ?
O23 W5 O1 170.9(2) . . ?
O32 W5 O1 84.92(17) . . ?
O37 W5 O1 84.32(18) . . ?
O35 W5 O1 73.41(17) . . ?
O10 W5 O1 73.27(16) . . ?
O9 W6 O19 101.7(2) . . ?
O9 W6 O13 101.4(2) . . ?
O19 W6 O13 90.34(19) . . ?
O9 W6 O24 101.4(2) . . ?
O19 W6 O24 85.80(18) . . ?
O13 W6 O24 157.2(2) . . ?
O9 W6 O33 100.0(2) . . ?
O19 W6 O33 158.1(2) . . ?
O13 W6 O33 88.07(19) . . ?
O24 W6 O33 87.25(18) . . ?
O9 W6 O3 171.95(19) . . ?
O19 W6 O3 85.02(18) . . ?
O13 W6 O3 74.01(18) . . ?
O24 W6 O3 83.30(19) . . ?
O33 W6 O3 73.52(18) . . ?
O5 W7 O21 101.3(2) . . ?
O5 W7 O31 100.6(2) . . ?
O21 W7 O31 86.2(2) . . ?
O5 W7 O11 100.7(2) . . ?
O21 W7 O11 90.5(2) . . ?
O31 W7 O11 158.66(18) . . ?
O5 W7 O16 99.8(2) . . ?
O21 W7 O16 158.79(18) . . ?
O31 W7 O16 88.0(2) . . ?
O11 W7 O16 87.6(2) . . ?
O5 W7 O4 171.67(19) . . ?
O21 W7 O4 85.54(17) . . ?
O31 W7 O4 84.50(17) . . ?
O11 W7 O4 74.23(17) . . ?
O16 W7 O4 73.61(17) . . ?
O34 W8 O8 101.6(2) . . ?
O34 W8 O25 100.9(2) . . ?
O8 W8 O25 85.8(2) . . ?
O34 W8 O14 101.0(2) . . ?
O8 W8 O14 90.6(2) . . ?
O25 W8 O14 158.16(19) . . ?
O34 W8 O26 100.1(2) . . ?
O8 W8 O26 158.16(19) . . ?
O25 W8 O26 87.9(2) . . ?
O14 W8 O26 87.5(2) . . ?
O34 W8 O2 171.9(2) . . ?
O8 W8 O2 84.94(18) . . ?
O25 W8 O2 84.36(17) . . ?
O14 W8 O2 73.86(17) . . ?
O26 W8 O2 73.63(17) . . ?
O15 W9 O33 100.8(2) . . ?
O15 W9 O8 102.0(2) . . ?
O33 W9 O8 157.13(19) . . ?
O15 W9 O40 101.0(2) . . ?
O33 W9 O40 90.3(2) . . ?
O8 W9 O40 85.1(2) . . ?
O15 W9 O6 100.5(2) . . ?
O33 W9 O6 88.4(2) . . ?
O8 W9 O6 87.7(2) . . ?
O40 W9 O6 158.36(19) . . ?
O15 W9 O3 172.03(19) . . ?
O33 W9 O3 73.84(18) . . ?
O8 W9 O3 83.44(18) . . ?
O40 W9 O3 85.15(17) . . ?
O6 W9 O3 73.75(16) . . ?
O22 W10 O31 101.2(2) . . ?
O22 W10 O29 101.4(2) . . ?
O31 W10 O29 85.3(2) . . ?
O22 W10 O7 100.8(2) . . ?
O31 W10 O7 89.5(2) . . ?
O29 W10 O7 157.8(2) . . ?
O22 W10 O14 101.2(2) . . ?
O31 W10 O14 157.5(2) . . ?
O29 W10 O14 88.4(2) . . ?
O7 W10 O14 88.3(2) . . ?
O22 W10 O2 172.5(2) . . ?
O31 W10 O2 84.36(17) . . ?
O29 W10 O2 83.90(18) . . ?
O7 W10 O2 74.07(19) . . ?
O14 W10 O2 73.45(17) . . ?
O27 W11 O26 100.8(2) . . ?
O27 W11 O37 102.5(2) . . ?
O26 W11 O37 89.57(19) . . ?
O27 W11 O30 102.1(2) . . ?
O26 W11 O30 157.1(2) . . ?
O37 W11 O30 85.04(19) . . ?
O27 W11 O7 99.6(2) . . ?
O26 W11 O7 88.85(19) . . ?
O37 W11 O7 157.7(2) . . ?
O30 W11 O7 87.80(19) . . ?
O27 W11 O2 171.2(2) . . ?
O26 W11 O2 73.70(18) . . ?
O37 W11 O2 84.47(18) . . ?
O30 W11 O2 83.58(18) . . ?
O7 W11 O2 73.73(18) . . ?
O36 W12 O29 101.2(2) . . ?
O36 W12 O6 100.6(2) . . ?
O29 W12 O6 90.9(2) . . ?
O36 W12 O21 101.1(2) . . ?
O29 W12 O21 85.0(2) . . ?
O6 W12 O21 158.36(18) . . ?
O36 W12 O13 100.6(2) . . ?
O29 W12 O13 157.98(18) . . ?
O6 W12 O13 88.3(2) . . ?
O21 W12 O13 87.6(2) . . ?
O36 W12 O3 172.1(2) . . ?
O29 W12 O3 84.99(18) . . ?
O6 W12 O3 74.22(16) . . ?
O21 W12 O3 84.24(17) . . ?
O13 W12 O3 73.62(18) . . ?
Si1 O1 W1 124.3(2) . . ?
Si1 O1 W5 124.4(3) . . ?
W1 O1 W5 91.31(15) . . ?
Si1 O1 W2 124.4(2) . . ?
W1 O1 W2 91.25(16) . . ?
W5 O1 W2 91.19(14) . . ?
Si1 O2 W8 124.0(3) . . ?
Si1 O2 W10 124.6(2) . . ?
W8 O2 W10 91.13(16) . . ?
Si1 O2 W11 125.0(2) . . ?
W8 O2 W11 91.09(16) . . ?
W10 O2 W11 90.73(18) . . ?
Si1 O3 W12 124.4(3) . . ?
Si1 O3 W6 124.5(3) . . ?
W12 O3 W6 91.13(15) . . ?
Si1 O3 W9 124.7(2) . . ?
W12 O3 W9 90.91(15) . . ?
W6 O3 W9 91.13(17) . . ?
Si1 O4 W7 124.1(2) . . ?
Si1 O4 W4 124.7(2) . . ?
W7 O4 W4 91.44(16) . . ?
Si1 O4 W3 124.5(3) . . ?
W7 O4 W3 90.91(15) . . ?
W4 O4 W3 91.14(15) . . ?
W12 O6 W9 121.1(2) . . ?
W10 O7 W11 121.4(3) . . ?
W8 O8 W9 152.2(3) . . ?
W2 O10 W5 122.3(2) . . ?
W7 O11 W3 121.3(2) . . ?
W6 O13 W12 121.2(2) . . ?
W8 O14 W10 121.6(2) . . ?
W4 O16 W7 121.3(2) . . ?
W2 O17 W1 121.2(2) . . ?
W6 O19 W3 152.4(2) . . ?
W7 O21 W12 151.0(3) . . ?
W1 O24 W6 151.2(3) . . ?
W2 O25 W8 151.6(3) . . ?
W11 O26 W8 121.5(2) . . ?
W3 O28 W4 121.9(2) . . ?
W12 O29 W10 152.6(3) . . ?
W4 O30 W11 152.5(3) . . ?
W10 O31 W7 151.5(3) . . ?
W5 O32 W4 151.2(3) . . ?
W9 O33 W6 121.5(3) . . ?
W5 O35 W1 121.3(2) . . ?
W5 O37 W11 151.7(2) . . ?
W1 O39 W3 150.8(2) . . ?
W2 O40 W9 151.6(3) . . ?
O41 Dy1 O43 75.36(19) . . ?
O41 Dy1 O59 91.17(17) . . ?
O43 Dy1 O59 79.64(18) . . ?
O41 Dy1 O55 154.26(19) . . ?
O43 Dy1 O55 130.31(17) . . ?
O59 Dy1 O55 92.06(17) . . ?
O41 Dy1 O42 77.0(2) . . ?
O43 Dy1 O42 143.79(17) . . ?
O59 Dy1 O42 78.04(18) . . ?
O55 Dy1 O42 78.75(18) . . ?
O41 Dy1 O51 97.7(2) . . ?
O43 Dy1 O51 77.73(18) . . ?
O59 Dy1 O51 152.69(19) . . ?
O55 Dy1 O51 91.02(18) . . ?
O42 Dy1 O51 129.11(18) . . ?
O41 Dy1 O56 150.31(19) . . ?
O43 Dy1 O56 75.77(18) . . ?
O59 Dy1 O56 76.99(16) . . ?
O55 Dy1 O56 54.72(18) . . ?
O42 Dy1 O56 125.4(2) . . ?
O51 Dy1 O56 82.77(18) . . ?
O41 Dy1 O52 83.82(17) . . ?
O43 Dy1 O52 124.28(19) . . ?
O59 Dy1 O52 152.76(19) . . ?
O55 Dy1 O52 81.68(17) . . ?
O42 Dy1 O52 74.74(18) . . ?
O51 Dy1 O52 54.41(18) . . ?
O56 Dy1 O52 118.65(16) . . ?
O41 Dy1 C15 172.3(2) . . ?
O43 Dy1 C15 103.3(2) . . ?
O59 Dy1 C15 81.16(19) . . ?
O55 Dy1 C15 27.4(2) . . ?
O42 Dy1 C15 101.0(2) . . ?
O51 Dy1 C15 89.4(2) . . ?
O56 Dy1 C15 27.6(2) . . ?
O52 Dy1 C15 102.9(2) . . ?
O41 Dy1 C1 92.9(2) . . ?
O43 Dy1 C1 102.4(2) . . ?
O59 Dy1 C1 175.8(2) . . ?
O55 Dy1 C1 83.8(2) . . ?
O42 Dy1 C1 101.8(2) . . ?
O51 Dy1 C1 27.3(2) . . ?
O56 Dy1 C1 99.91(19) . . ?
O52 Dy1 C1 27.3(2) . . ?
C15 Dy1 C1 94.8(2) . . ?
C1 O51 Dy1 93.3(5) . . ?
C1 O52 Dy1 90.8(4) . . ?
C15 O55 Dy1 93.4(5) . . ?
C15 O56 Dy1 90.2(4) . . ?
C29 O59 Dy1 132.3(4) . . ?
C9 N1 C8 124.8(6) . . ?
C9 N1 C6 117.3(6) . . ?
C8 N1 C6 117.5(6) . . ?
C22 N2 C23 125.4(6) . . ?
C22 N2 C20 117.9(6) . . ?
C23 N2 C20 116.0(6) . . ?
C36 N3 C37 125.9(6) . . ?
C36 N3 C34 118.9(6) . . ?
C37 N3 C34 115.2(6) . . ?
O51 C1 O52 120.8(7) . . ?
O51 C1 C2 119.7(8) . . ?
O52 C1 C2 119.4(7) . . ?
O51 C1 Dy1 59.4(4) . . ?
O52 C1 Dy1 61.9(4) . . ?
C2 C1 Dy1 170.6(5) . . ?
C7 C2 C3 119.2(7) . . ?
C7 C2 C1 120.8(7) . . ?
C3 C2 C1 119.9(8) . . ?
C4 C3 C2 120.6(8) . . ?
C5 C4 C3 119.2(8) . . ?
C6 C5 C4 120.3(7) . . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 N1 120.0(7) . . ?
C7 C6 N1 119.2(7) . . ?
C6 C7 C2 119.8(7) . . ?
O53 C8 N1 120.0(7) . . ?
O53 C8 C12 122.9(7) . . ?
N1 C8 C12 117.1(6) . . ?
O54 C9 N1 119.9(7) . . ?
O54 C9 C10 123.9(6) . . ?
N1 C9 C10 116.2(6) . . ?
C14 C10 C11 119.2(7) 2_564 . ?
C14 C10 C9 119.2(7) 2_564 . ?
C11 C10 C9 121.6(6) . . ?
C11 C11 C10 120.5(8) 2_564 . ?
C11 C11 C12 119.3(8) 2_564 . ?
C10 C11 C12 120.2(7) . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 C8 119.8(6) . . ?
C11 C12 C8 120.1(7) . . ?
C12 C13 C14 120.6(7) . . ?
C10 C14 C13 120.4(7) 2_564 . ?
O55 C15 O56 120.5(7) . . ?
O55 C15 C16 119.5(8) . . ?
O56 C15 C16 119.9(7) . . ?
O55 C15 Dy1 59.2(4) . . ?
O56 C15 Dy1 62.3(4) . . ?
C16 C15 Dy1 167.0(5) . . ?
C17 C16 C21 119.5(7) . . ?
C17 C16 C15 121.0(7) . . ?
C21 C16 C15 119.4(7) . . ?
C18 C17 C16 119.9(7) . . ?
C19 C18 C17 120.7(7) . . ?
C18 C19 C20 119.0(7) . . ?
C21 C20 C19 121.3(7) . . ?
C21 C20 N2 118.6(6) . . ?
C19 C20 N2 120.0(7) . . ?
C20 C21 C16 119.6(7) . . ?
O57 C22 N2 120.2(7) . . ?
O57 C22 C26 124.5(6) . . ?
N2 C22 C26 115.3(7) . . ?
O58 C23 N2 119.2(7) . . ?
O58 C23 C24 124.1(7) . . ?
N2 C23 C24 116.7(6) . . ?
C28 C24 C25 122.1(7) 2 . ?
C28 C24 C23 118.8(6) 2 . ?
C25 C24 C23 119.1(7) . . ?
C26 C25 C25 120.3(8) . 2 ?
C26 C25 C24 121.9(7) . . ?
C25 C25 C24 117.7(9) 2 . ?
C27 C26 C25 120.4(7) . . ?
C27 C26 C22 118.3(7) . . ?
C25 C26 C22 121.3(6) . . ?
C26 C27 C28 120.0(7) . . ?
C24 C28 C27 119.5(6) 2 . ?
O60 C29 O59 124.9(7) . . ?
O60 C29 C30 119.1(7) . . ?
O59 C29 C30 116.0(8) . . ?
C31 C30 C35 119.6(7) . . ?
C31 C30 C29 121.0(7) . . ?
C35 C30 C29 119.3(8) . . ?
C30 C31 C32 120.3(7) . . ?
C33 C32 C31 119.8(8) . . ?
C34 C33 C32 119.1(7) . . ?
C33 C34 C35 122.3(7) . . ?
C33 C34 N3 119.6(6) . . ?
C35 C34 N3 118.0(7) . . ?
C34 C35 C30 118.8(8) . . ?
O61 C36 N3 120.7(7) . . ?
O61 C36 C40 122.4(7) . . ?
N3 C36 C40 116.9(6) . . ?
O62 C37 N3 120.5(7) . . ?
O62 C37 C38 123.6(6) . . ?
N3 C37 C38 115.8(6) . . ?
C42 C38 C39 120.6(7) 2_656 . ?
C42 C38 C37 119.1(7) 2_656 . ?
C39 C38 C37 120.2(6) . . ?
C38 C39 C40 122.1(6) . . ?
C38 C39 C39 119.3(7) . 2_656 ?
C40 C39 C39 118.7(7) . 2_656 ?
C41 C40 C39 120.6(7) . . ?
C41 C40 C36 120.6(6) . . ?
C39 C40 C36 118.7(6) . . ?
C40 C41 C42 120.6(7) . . ?
C38 C42 C41 120.2(7) 2_656 . ?
C53 N4 C51 108.4(6) . . ?
C53 N4 C54 110.5(6) . . ?
C51 N4 C54 109.8(6) . . ?
C53 N4 C52 109.4(6) . . ?
C51 N4 C52 110.0(5) . . ?
C54 N4 C52 108.7(6) . . ?
C58 N5 C56 110.5(6) . . ?
C58 N5 C57 109.6(6) . . ?
C56 N5 C57 109.3(6) . . ?
C58 N5 C55 108.9(6) . . ?
C56 N5 C55 108.8(6) . . ?
C57 N5 C55 109.7(6) . . ?
C61 N6 C60 108.3(7) . . ?
C61 N6 C62 110.2(6) . . ?
C60 N6 C62 110.0(7) . . ?
C61 N6 C59 109.6(7) . . ?
C60 N6 C59 110.3(7) . . ?
C62 N6 C59 108.4(7) . . ?
C65 N7 C66 110.2(8) . . ?
C65 N7 C64 112.3(9) . . ?
C66 N7 C64 107.8(8) . . ?
C65 N7 C63 110.7(8) . . ?
C66 N7 C63 105.3(9) . . ?
C64 N7 C63 110.2(8) . . ?
C71 N8 C72 122.4(7) . . ?
C71 N8 C73 121.0(8) . . ?
C72 N8 C73 116.4(7) . . ?
O71 C71 N8 124.8(8) . . ?
C74 N9 C76 121.3(7) . . ?
C74 N9 C75 120.7(8) . . ?
C76 N9 C75 117.9(7) . . ?
O72 C74 N9 125.3(10) . . ?
C77 N10 C78 120.5(7) . . ?
C77 N10 C79 122.1(8) . . ?
C78 N10 C79 117.4(7) . . ?
O73 C77 N10 124.7(8) . . ?

_refine_diff_density_max         1.789
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.239

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Eu
_database_code_depnum_ccdc_archive 'CCDC 1976089'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yuan Wu'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H101 Eu N10 O62 Si W12'
_chemical_formula_sum            'C67 H101 Eu N10 O62 Si W12'
_chemical_formula_weight         4424.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4518(3)
_cell_length_b                   20.4208(6)
_cell_length_c                   21.0413(5)
_cell_angle_alpha                62.578(3)
_cell_angle_beta                 88.041(2)
_cell_angle_gamma                87.902(2)
_cell_volume                     5126.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.98(13)
_cell_measurement_reflns_used    20497
_cell_measurement_theta_min      5.2590
_cell_measurement_theta_max      70.3740

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.867
_exptl_crystal_F_000             4068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    29.466
_shelx_estimated_absorpt_T_min   0.126
_shelx_estimated_absorpt_T_max   0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.98(13)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            46500
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.015
_diffrn_reflns_theta_max         70.621
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19332
_reflns_number_gt                16866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0733P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19332
_refine_ls_number_parameters     1388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.18972(5) 0.03093(3) 1.54903(3) 0.03674(14) Uani 1 1 d . . . . .
Si1 Si 0.20465(17) 0.31426(11) 0.80718(11) 0.0264(4) Uani 1 1 d . . . . .
W1 W 0.10427(3) 0.21498(2) 0.72669(2) 0.02996(9) Uani 1 1 d . . . . .
W2 W -0.01577(3) 0.21212(2) 0.87016(2) 0.03059(9) Uani 1 1 d . . . . .
W3 W 0.33928(3) 0.15473(2) 0.82616(2) 0.03074(9) Uani 1 1 d . . . . .
W4 W -0.02001(3) 0.36649(2) 0.71187(2) 0.03064(9) Uani 1 1 d . . . . .
W5 W 0.08485(3) 0.31671(2) 0.95717(2) 0.03123(9) Uani 1 1 d . . . . .
W6 W 0.41919(3) 0.41821(2) 0.73239(2) 0.03168(9) Uani 1 1 d . . . . .
W7 W 0.33094(3) 0.32455(2) 0.65224(2) 0.03032(9) Uani 1 1 d . . . . .
W8 W 0.07539(3) 0.47147(2) 0.80046(2) 0.03162(10) Uani 1 1 d . . . . .
W9 W 0.20826(3) 0.47526(2) 0.64104(2) 0.03181(10) Uani 1 1 d . . . . .
W10 W 0.21916(3) 0.14936(2) 0.97064(2) 0.03158(10) Uani 1 1 d . . . . .
W11 W 0.42411(3) 0.24920(2) 0.90686(2) 0.03199(10) Uani 1 1 d . . . . .
W12 W 0.28898(3) 0.41766(2) 0.89014(2) 0.03214(10) Uani 1 1 d . . . . .
O1 O 0.2727(4) 0.2423(3) 0.8591(3) 0.0288(12) Uani 1 1 d . . . . .
O2 O 0.1042(5) 0.2866(3) 0.7864(3) 0.0306(12) Uani 1 1 d . . . . .
O3 O 0.2673(5) 0.3652(3) 0.7344(3) 0.0315(12) Uani 1 1 d . . . . .
O4 O 0.1743(4) 0.3633(3) 0.8479(3) 0.0322(13) Uani 1 1 d . . . . .
O5 O 0.1660(5) 0.2306(3) 0.9838(3) 0.0311(12) Uani 1 1 d . . . . .
O6 O 0.5288(5) 0.4639(3) 0.7174(3) 0.0385(14) Uani 1 1 d . . . . .
O7 O 0.4378(5) 0.3745(3) 0.6689(3) 0.0341(13) Uani 1 1 d . . . . .
O8 O 0.3500(5) 0.1755(3) 0.9847(3) 0.0355(13) Uani 1 1 d . . . . .
O9 O 0.1807(5) 0.5566(3) 0.5662(3) 0.0379(14) Uani 1 1 d . . . . .
O10 O 0.4452(5) 0.1791(3) 0.8695(3) 0.0328(13) Uani 1 1 d . . . . .
O11 O 0.1949(5) 0.3684(3) 0.9675(3) 0.0340(13) Uani 1 1 d . . . . .
O12 O -0.1126(5) 0.1594(3) 0.9198(3) 0.0381(14) Uani 1 1 d . . . . .
O13 O 0.0070(5) 0.5515(3) 0.7772(3) 0.0397(15) Uani 1 1 d . . . . .
O14 O -0.1203(5) 0.4118(4) 0.6609(4) 0.0405(15) Uani 1 1 d . . . . .
O15 O 0.0029(5) 0.2744(3) 0.9131(3) 0.0331(13) Uani 1 1 d . . . . .
O16 O 0.3596(5) 0.3255(3) 0.9223(3) 0.0333(13) Uani 1 1 d . . . . .
O17 O 0.1886(5) 0.4919(3) 0.8421(3) 0.0347(13) Uani 1 1 d . . . . .
O18 O -0.0042(5) 0.4191(3) 0.7660(3) 0.0329(13) Uani 1 1 d . . . . .
O19 O 0.0863(5) 0.4217(3) 0.6541(3) 0.0329(13) Uani 1 1 d . . . . .
O20 O 0.3582(5) 0.4614(4) 0.9257(4) 0.0409(15) Uani 1 1 d . . . . .
O21 O 0.3939(5) 0.0835(3) 0.8140(3) 0.0356(13) Uani 1 1 d . . . . .
O22 O 0.1557(5) 0.4956(3) 0.7154(3) 0.0308(12) Uani 1 1 d . . . . .
O23 O 0.5352(5) 0.2417(4) 0.9466(4) 0.0412(15) Uani 1 1 d . . . . .
O24 O 0.1965(5) 0.0757(3) 1.0533(3) 0.0369(14) Uani 1 1 d . . . . .
O25 O 0.0257(5) 0.4120(3) 0.8953(3) 0.0340(13) Uani 1 1 d . . . . .
O26 O 0.2697(4) 0.4184(3) 0.5969(3) 0.0305(12) Uani 1 1 d . . . . .
O27 O 0.3570(5) 0.4436(3) 0.8008(3) 0.0341(13) Uani 1 1 d . . . . .
O28 O -0.0866(5) 0.2915(3) 0.7943(3) 0.0334(13) Uani 1 1 d . . . . .
O29 O 0.3821(5) 0.3082(3) 0.5853(3) 0.0352(13) Uani 1 1 d . . . . .
O30 O 0.0110(5) 0.1709(3) 0.8053(3) 0.0331(13) Uani 1 1 d . . . . .
O31 O 0.0077(5) 0.2933(3) 0.6804(3) 0.0330(13) Uani 1 1 d . . . . .
O32 O 0.3391(5) 0.4948(3) 0.6600(3) 0.0332(13) Uani 1 1 d . . . . .
O33 O 0.0844(5) 0.1635(3) 0.6831(3) 0.0364(13) Uani 1 1 d . . . . .
O34 O 0.0193(5) 0.2956(4) 1.0356(3) 0.0382(14) Uani 1 1 d . . . . .
O35 O 0.4515(5) 0.3263(3) 0.8117(3) 0.0325(12) Uani 1 1 d . . . . .
O36 O 0.2034(5) 0.2798(3) 0.6664(3) 0.0334(13) Uani 1 1 d . . . . .
O37 O 0.2799(5) 0.1005(3) 0.9208(3) 0.0341(13) Uani 1 1 d . . . . .
O38 O 0.2079(5) 0.1605(3) 0.7898(3) 0.0312(12) Uani 1 1 d . . . . .
O39 O 0.0961(5) 0.1567(3) 0.9242(3) 0.0335(13) Uani 1 1 d . . . . .
O40 O 0.3680(5) 0.2376(3) 0.7363(3) 0.0301(12) Uani 1 1 d . . . . .
O41 O 0.2580(6) -0.0104(4) 1.6688(4) 0.0463(16) Uani 1 1 d . . . . .
O42 O 0.3365(6) -0.0468(4) 1.5970(4) 0.0514(18) Uani 1 1 d . . . . .
O43 O 0.3622(5) -0.1208(4) 1.9127(4) 0.0400(14) Uani 1 1 d . . . . .
O44 O 0.6405(6) 0.0129(4) 1.8141(4) 0.0460(16) Uani 1 1 d . . . . .
O45 O 0.3001(5) 0.1013(4) 1.4452(4) 0.0440(16) Uani 1 1 d . . . . .
O46 O 0.2756(6) 0.1410(4) 1.5262(4) 0.0465(17) Uani 1 1 d . . . . .
O47 O 0.5793(5) 0.3162(4) 1.4689(4) 0.0391(14) Uani 1 1 d . . . . .
O48 O 0.2942(5) 0.4516(3) 1.3825(3) 0.0371(14) Uani 1 1 d . . . . .
O49 O 0.0773(5) 0.0997(4) 1.4573(3) 0.0400(15) Uani 1 1 d . . . . .
O50 O 0.0377(6) 0.2182(4) 1.4218(4) 0.0503(18) Uani 1 1 d . . . . .
O51 O -0.0844(5) 0.2998(4) 1.1705(4) 0.0432(15) Uani 1 1 d . . . . .
O52 O 0.2302(6) 0.3838(4) 1.1398(4) 0.0467(16) Uani 1 1 d . . . . .
O61 O 0.0741(6) -0.0626(5) 1.6084(4) 0.060(2) Uani 1 1 d . . . . .
H61D H 0.076416 -0.090623 1.653309 0.072 Uiso 1 1 d R U . . .
H61E H 0.027296 -0.076433 1.591609 0.072 Uiso 1 1 d R U . . .
O62 O 0.0783(6) 0.0829(5) 1.6069(4) 0.058(2) Uani 1 1 d . . . . .
H62D H 0.094412 0.109641 1.625894 0.070 Uiso 1 1 d R U . . .
H62E H 0.018802 0.069461 1.619894 0.070 Uiso 1 1 d R U . . .
O63 O 0.1971(6) -0.0394(4) 1.4852(4) 0.0481(17) Uani 1 1 d . . . . .
H63D H 0.230248 -0.027093 1.446447 0.058 Uiso 1 1 d R U . . .
H63E H 0.175958 -0.082693 1.498967 0.058 Uiso 1 1 d R U . . .
O64 O 0.2941(6) -0.0202(4) 0.3659(4) 0.0508(18) Uani 1 1 d . . . . .
O65 O 0.3444(7) -0.3227(5) 0.9258(5) 0.069(2) Uani 1 1 d . . . . .
O66 O 0.7966(8) 0.2032(5) 0.5958(6) 0.079(3) Uani 1 1 d . . . . .
O71 O 0.2550(6) -0.1837(4) 0.8370(5) 0.061(2) Uani 1 1 d . . . . .
H71D H 0.281473 -0.158646 0.854565 0.073 Uiso 1 1 d R U . . .
H71E H 0.276353 -0.228096 0.859735 0.073 Uiso 1 1 d R U . . .
O72 O 0.0921(6) -0.1440(4) 0.7489(4) 0.0504(17) Uani 1 1 d . . . . .
H72E H 0.075294 -0.188713 0.765882 0.061 Uiso 1 1 d R U . . .
H72D H 0.144584 -0.143013 0.769822 0.061 Uiso 1 1 d R U . . .
O73 O -0.1094(9) 0.0588(7) 0.6674(6) 0.097(4) Uani 1 1 d . . . . .
H73E H -0.158695 0.036791 0.662367 0.117 Uiso 1 1 d R U . . .
H73D H -0.123915 0.104641 0.648477 0.117 Uiso 1 1 d R U . . .
N1 N 0.5045(6) -0.0568(4) 1.8658(4) 0.0351(16) Uani 1 1 d . . . . .
N2 N 0.4416(6) 0.3882(4) 1.4208(4) 0.0379(17) Uani 1 1 d . . . . .
N3 N 0.0745(6) 0.3388(4) 1.1516(4) 0.0378(17) Uani 1 1 d . . . . .
N4 N -0.2831(8) 0.2961(7) 1.3132(6) 0.064(3) Uani 1 1 d . . . . .
N5 N 0.7153(6) 0.3973(5) 0.8559(5) 0.045(2) Uani 1 1 d . . . . .
N6 N -0.0597(7) 0.0416(4) 1.1320(4) 0.0430(19) Uani 1 1 d . . . . .
N7 N -0.0670(6) 0.6435(4) 0.5253(4) 0.0347(16) Uani 1 1 d . . . . .
N8 N 0.4434(7) -0.0836(5) 0.3932(5) 0.051(2) Uani 1 1 d . . . . .
N9 N 0.5144(7) -0.3341(5) 0.9187(5) 0.047(2) Uani 1 1 d . . . . .
N10 N 0.7065(7) 0.2105(5) 0.6830(5) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.3323(8) -0.0395(6) 1.6541(5) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.4194(8) -0.0672(5) 1.7040(5) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.4960(9) -0.1080(6) 1.6937(6) 0.049(2) Uani 1 1 d . . . . .
H3A H 0.495221 -0.119317 1.655701 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5749(9) -0.1321(7) 1.7409(7) 0.056(3) Uani 1 1 d . . . . .
H4A H 0.626431 -0.160079 1.734289 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5785(9) -0.1155(6) 1.7974(6) 0.049(2) Uani 1 1 d . . . . .
H5A H 0.632266 -0.130940 1.827983 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5000(8) -0.0752(5) 1.8074(5) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.4219(8) -0.0502(5) 1.7612(5) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.370659 -0.022071 1.767985 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4251(7) -0.0819(5) 1.9160(5) 0.0344(19) Uani 1 1 d . . . . .
C9 C 0.4264(7) -0.0579(5) 1.9724(5) 0.0343(19) Uani 1 1 d . . . . .
C10 C 0.5004(8) -0.0107(5) 1.9720(5) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.5781(8) 0.0136(5) 1.9207(5) 0.039(2) Uani 1 1 d . . . . .
C12 C 0.5776(8) -0.0099(5) 1.8622(5) 0.040(2) Uani 1 1 d . . . . .
C13 C 0.3505(7) -0.0807(5) 2.0244(5) 0.0359(19) Uani 1 1 d . . . . .
H13A H 0.301150 -0.111319 2.024056 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6504(7) 0.0568(5) 1.9225(5) 0.0365(19) Uani 1 1 d . . . . .
H14A H 0.701510 0.070999 1.888190 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3065(8) 0.1502(5) 1.4648(5) 0.041(2) Uani 1 1 d . . . . .
C16 C 0.3456(7) 0.2244(5) 1.4138(6) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.3426(8) 0.2480(5) 1.3404(5) 0.040(2) Uani 1 1 d . . . . .
H17A H 0.319016 0.217352 1.322888 0.048 Uiso 1 1 calc R U . . .
C18 C 0.3758(9) 0.3188(6) 1.2932(6) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.374055 0.334842 1.244121 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4110(8) 0.3650(5) 1.3186(5) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.433641 0.411642 1.287110 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4117(7) 0.3402(5) 1.3923(5) 0.0353(19) Uani 1 1 d . . . . .
C21 C 0.3793(7) 0.2707(5) 1.4394(5) 0.0362(19) Uani 1 1 d . . . . .
H21A H 0.380243 0.255014 1.488500 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5295(7) 0.3690(5) 1.4615(5) 0.0369(19) Uani 1 1 d . . . . .
C23 C 0.5522(7) 0.4177(5) 1.4937(5) 0.0343(18) Uani 1 1 d . . . . .
C24 C 0.4868(7) 0.4780(5) 1.4845(5) 0.0352(19) Uani 1 1 d . . . . .
C25 C 0.4002(7) 0.4929(5) 1.4452(4) 0.0317(18) Uani 1 1 d . . . . .
C26 C 0.3737(7) 0.4439(5) 1.4130(4) 0.0310(17) Uani 1 1 d . . . . .
C27 C 0.6390(7) 0.4042(5) 1.5321(5) 0.0331(18) Uani 1 1 d . . . . .
H27A H 0.681311 0.365105 1.537061 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3363(7) 0.5513(5) 1.4366(5) 0.0348(18) Uani 1 1 d . . . . .
H28A H 0.278381 0.560673 1.410679 0.042 Uiso 1 1 calc R U . . .
C29 C 0.0721(8) 0.1690(5) 1.4095(5) 0.040(2) Uani 1 1 d . . . . .
C30 C 0.1038(8) 0.1849(5) 1.3343(5) 0.039(2) Uani 1 1 d . . . . .
C31 C 0.1457(7) 0.1305(6) 1.3195(5) 0.042(2) Uani 1 1 d . . . . .
H31A H 0.159109 0.083789 1.356691 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1682(8) 0.1456(5) 1.2483(5) 0.044(2) Uani 1 1 d . . . . .
H32A H 0.197033 0.109023 1.238562 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1475(7) 0.2147(5) 1.1929(5) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.161544 0.224889 1.145665 0.049 Uiso 1 1 calc R U . . .
C34 C 0.1052(8) 0.2691(5) 1.2087(5) 0.040(2) Uani 1 1 d . . . . .
C35 C 0.0836(8) 0.2551(5) 1.2790(5) 0.041(2) Uani 1 1 d . . . . .
H35A H 0.056197 0.291972 1.288792 0.049 Uiso 1 1 calc R U . . .
C36 C -0.0259(8) 0.3472(5) 1.1341(5) 0.038(2) Uani 1 1 d . . . . .
C37 C -0.0563(7) 0.4162(5) 1.0717(5) 0.0334(18) Uani 1 1 d . . . . .
C38 C 0.0147(7) 0.4685(5) 1.0315(5) 0.0329(18) Uani 1 1 d . . . . .
C39 C 0.1155(8) 0.4593(5) 1.0504(5) 0.037(2) Uani 1 1 d . . . . .
C40 C 0.1473(8) 0.3917(5) 1.1168(5) 0.039(2) Uani 1 1 d . . . . .
C41 C -0.1556(8) 0.4267(5) 1.0521(5) 0.037(2) Uani 1 1 d . . . . .
H41A H -0.202388 0.392065 1.079869 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1848(8) 0.5100(5) 1.0098(5) 0.038(2) Uani 1 1 d . . . . .
H42A H 0.251057 0.502550 1.023193 0.046 Uiso 1 1 calc R U . . .
C61 C -0.3141(13) 0.3025(15) 1.2431(12) 0.132(10) Uani 1 1 d . . . . .
H61A H -0.384882 0.310498 1.238832 0.198 Uiso 1 1 calc R U . . .
H61B H -0.281364 0.343241 1.204819 0.198 Uiso 1 1 calc R U . . .
H61C H -0.296117 0.257763 1.240670 0.198 Uiso 1 1 calc R U . . .
C62 C -0.3104(10) 0.3644(7) 1.3169(8) 0.070(4) Uani 1 1 d . . . . .
H62A H -0.381435 0.371230 1.314843 0.106 Uiso 1 1 calc R U . . .
H62B H -0.287638 0.361205 1.360968 0.106 Uiso 1 1 calc R U . . .
H62C H -0.280104 0.405371 1.277254 0.106 Uiso 1 1 calc R U . . .
C63 C -0.1767(11) 0.2842(10) 1.3161(10) 0.093(5) Uani 1 1 d . . . . .
H63A H -0.160378 0.239283 1.313645 0.139 Uiso 1 1 calc R U . . .
H63B H -0.145620 0.324801 1.276505 0.139 Uiso 1 1 calc R U . . .
H63C H -0.153154 0.280635 1.360219 0.139 Uiso 1 1 calc R U . . .
C64 C -0.3390(11) 0.2350(7) 1.3687(9) 0.077(4) Uani 1 1 d . . . . .
H64A H -0.408923 0.246872 1.363348 0.115 Uiso 1 1 calc R U . . .
H64B H -0.325492 0.190946 1.363961 0.115 Uiso 1 1 calc R U . . .
H64C H -0.319150 0.227168 1.415122 0.115 Uiso 1 1 calc R U . . .
C65 C 0.6182(8) 0.4170(6) 0.8823(6) 0.049(2) Uani 1 1 d . . . . .
H65A H 0.576106 0.445080 0.842277 0.074 Uiso 1 1 calc R U . . .
H65B H 0.585504 0.372623 0.914908 0.074 Uiso 1 1 calc R U . . .
H65C H 0.631390 0.445787 0.906341 0.074 Uiso 1 1 calc R U . . .
C66 C 0.6966(8) 0.3508(6) 0.8199(6) 0.050(3) Uani 1 1 d . . . . .
H66A H 0.654042 0.377565 0.779851 0.074 Uiso 1 1 calc R U . . .
H66B H 0.758724 0.338878 0.803313 0.074 Uiso 1 1 calc R U . . .
H66C H 0.665179 0.306202 0.853235 0.074 Uiso 1 1 calc R U . . .
C67 C 0.7808(11) 0.3542(10) 0.9167(9) 0.095(6) Uani 1 1 d . . . . .
H67A H 0.794158 0.382698 0.941016 0.142 Uiso 1 1 calc R U . . .
H67B H 0.748656 0.309511 0.949333 0.142 Uiso 1 1 calc R U . . .
H67C H 0.842201 0.342188 0.899411 0.142 Uiso 1 1 calc R U . . .
C68 C 0.7627(10) 0.4670(7) 0.8019(8) 0.071(4) Uani 1 1 d . . . . .
H68A H 0.717872 0.493498 0.763209 0.107 Uiso 1 1 calc R U . . .
H68B H 0.777336 0.497179 0.824230 0.107 Uiso 1 1 calc R U . . .
H68C H 0.823187 0.455028 0.783551 0.107 Uiso 1 1 calc R U . . .
C69 C 0.0219(8) 0.0083(6) 1.1855(5) 0.048(2) Uani 1 1 d . . . . .
H69A H 0.015773 0.026728 1.220034 0.072 Uiso 1 1 calc R U . . .
H69B H 0.016838 -0.044392 1.209385 0.072 Uiso 1 1 calc R U . . .
H69C H 0.085356 0.021468 1.161170 0.072 Uiso 1 1 calc R U . . .
C70 C -0.0530(10) 0.0146(6) 1.0772(6) 0.052(3) Uani 1 1 d . . . . .
H70A H 0.010023 0.027474 1.052317 0.078 Uiso 1 1 calc R U . . .
H70B H -0.059040 -0.038105 1.100315 0.078 Uiso 1 1 calc R U . . .
H70C H -0.105682 0.036865 1.043694 0.078 Uiso 1 1 calc R U . . .
C71 C -0.0477(9) 0.1237(5) 1.0942(5) 0.046(3) Uani 1 1 d . . . . .
H71A H -0.051813 0.142451 1.128521 0.069 Uiso 1 1 calc R U . . .
H71B H 0.015831 0.135059 1.069887 0.069 Uiso 1 1 calc R U . . .
H71C H -0.099567 0.146200 1.059961 0.069 Uiso 1 1 calc R U . . .
C72 C -0.1585(8) 0.0212(5) 1.1707(6) 0.050(3) Uani 1 1 d . . . . .
H72A H -0.163165 0.038524 1.206050 0.075 Uiso 1 1 calc R U . . .
H72B H -0.211020 0.043490 1.137024 0.075 Uiso 1 1 calc R U . . .
H72C H -0.164378 -0.031479 1.193645 0.075 Uiso 1 1 calc R U . . .
C73 C -0.0545(8) 0.6118(5) 0.6051(5) 0.041(2) Uani 1 1 d . . . . .
H73A H 0.004212 0.580657 0.619087 0.062 Uiso 1 1 calc R U . . .
H73B H -0.048130 0.651308 0.617357 0.062 Uiso 1 1 calc R U . . .
H73C H -0.111526 0.583429 0.629604 0.062 Uiso 1 1 calc R U . . .
C74 C -0.1574(7) 0.6916(5) 0.5034(5) 0.040(2) Uani 1 1 d . . . . .
H74A H -0.151430 0.730939 0.515924 0.061 Uiso 1 1 calc R U . . .
H74B H -0.164822 0.711988 0.452544 0.061 Uiso 1 1 calc R U . . .
H74C H -0.214647 0.663206 0.527480 0.061 Uiso 1 1 calc R U . . .
C75 C 0.0216(8) 0.6895(5) 0.4867(5) 0.041(2) Uani 1 1 d . . . . .
H75A H 0.080982 0.659134 0.500290 0.061 Uiso 1 1 calc R U . . .
H75B H 0.013349 0.709908 0.435954 0.061 Uiso 1 1 calc R U . . .
H75C H 0.026691 0.728807 0.499373 0.061 Uiso 1 1 calc R U . . .
C76 C -0.0739(8) 0.5817(5) 0.5065(5) 0.042(2) Uani 1 1 d . . . . .
H76A H -0.014663 0.551183 0.521125 0.063 Uiso 1 1 calc R U . . .
H76B H -0.130691 0.552645 0.530617 0.063 Uiso 1 1 calc R U . . .
H76C H -0.080866 0.601427 0.455680 0.063 Uiso 1 1 calc R U . . .
C77 C 0.3635(8) -0.0524(6) 0.3527(6) 0.047(2) Uani 1 1 d . . . . .
H77A H 0.360739 -0.055606 0.310155 0.057 Uiso 1 1 calc R U . . .
C78 C 0.5212(10) -0.1221(7) 0.3724(7) 0.061(3) Uani 1 1 d . . . . .
H78A H 0.571805 -0.140524 0.408022 0.092 Uiso 1 1 calc R U . . .
H78B H 0.493028 -0.162598 0.368513 0.092 Uiso 1 1 calc R U . . .
H78C H 0.550075 -0.088609 0.327093 0.092 Uiso 1 1 calc R U . . .
C79 C 0.4557(11) -0.0823(8) 0.4617(6) 0.067(3) Uani 1 1 d . . . . .
H79A H 0.516946 -0.107181 0.482730 0.101 Uiso 1 1 calc R U . . .
H79B H 0.456979 -0.032043 0.453581 0.101 Uiso 1 1 calc R U . . .
H79C H 0.401067 -0.106723 0.493450 0.101 Uiso 1 1 calc R U . . .
C80 C 0.4300(8) -0.2993(6) 0.9222(7) 0.052(3) Uani 1 1 d . . . . .
H80A H 0.435408 -0.253871 0.921888 0.062 Uiso 1 1 calc R U . . .
C81 C 0.6107(8) -0.3015(6) 0.9127(6) 0.052(3) Uani 1 1 d . . . . .
H81A H 0.662276 -0.334422 0.910906 0.078 Uiso 1 1 calc R U . . .
H81B H 0.613565 -0.255392 0.869798 0.078 Uiso 1 1 calc R U . . .
H81C H 0.619811 -0.293301 0.953498 0.078 Uiso 1 1 calc R U . . .
C82 C 0.5132(10) -0.4049(6) 0.9176(7) 0.061(3) Uani 1 1 d . . . . .
H82A H 0.580235 -0.421466 0.915002 0.091 Uiso 1 1 calc R U . . .
H82B H 0.480949 -0.440461 0.960449 0.091 Uiso 1 1 calc R U . . .
H82C H 0.477591 -0.399480 0.876604 0.091 Uiso 1 1 calc R U . . .
C83 C 0.7170(9) 0.2169(6) 0.6185(7) 0.057(3) Uani 1 1 d . . . . .
H83A H 0.662470 0.232312 0.588615 0.068 Uiso 1 1 calc R U . . .
C84 C 0.6115(12) 0.2255(9) 0.7089(8) 0.084(5) Uani 1 1 d . . . . .
H84A H 0.617976 0.217905 0.757080 0.126 Uiso 1 1 calc R U . . .
H84B H 0.590841 0.275625 0.678785 0.126 Uiso 1 1 calc R U . . .
H84C H 0.562829 0.192752 0.707851 0.126 Uiso 1 1 calc R U . . .
C85 C 0.7858(11) 0.1863(10) 0.7346(9) 0.086(5) Uani 1 1 d . . . . .
H85A H 0.761322 0.185761 0.778223 0.128 Uiso 1 1 calc R U . . .
H85B H 0.808395 0.137582 0.744116 0.128 Uiso 1 1 calc R U . . .
H85C H 0.840030 0.219649 0.715523 0.128 Uiso 1 1 calc R U . . .
O74A O 0.1462(10) -0.1782(6) 1.5172(6) 0.052(4) Uani 0.64(2) 1 d . . P . .
O74B O 0.0872(19) -0.1332(12) 1.4607(12) 0.058(7) Uani 0.36(2) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O61 2.348(8) . ?
Eu1 O49 2.351(7) . ?
Eu1 O63 2.373(7) . ?
Eu1 O46 2.403(7) . ?
Eu1 O62 2.408(7) . ?
Eu1 O42 2.422(8) . ?
Eu1 O41 2.459(7) . ?
Eu1 O45 2.467(7) . ?
Eu1 C15 2.767(10) . ?
Eu1 C1 2.791(10) . ?
Si1 O4 1.624(6) . ?
Si1 O3 1.626(6) . ?
Si1 O2 1.630(6) . ?
Si1 O1 1.639(6) . ?
W1 O33 1.716(6) . ?
W1 O38 1.896(6) . ?
W1 O36 1.900(6) . ?
W1 O31 1.923(6) . ?
W1 O30 1.920(6) . ?
W1 O2 2.327(6) . ?
W2 O12 1.709(7) . ?
W2 O15 1.896(6) . ?
W2 O39 1.910(6) . ?
W2 O28 1.922(6) . ?
W2 O30 1.925(6) . ?
W2 O2 2.354(6) . ?
W3 O21 1.724(6) . ?
W3 O40 1.908(5) . ?
W3 O10 1.916(6) . ?
W3 O38 1.928(6) . ?
W3 O37 1.939(6) . ?
W3 O1 2.336(6) . ?
W4 O14 1.709(7) . ?
W4 O19 1.879(6) . ?
W4 O18 1.913(6) . ?
W4 O31 1.914(5) . ?
W4 O28 1.924(6) . ?
W4 O2 2.353(6) . ?
W5 O34 1.721(6) . ?
W5 O5 1.895(5) . ?
W5 O11 1.924(6) . ?
W5 O15 1.923(6) . ?
W5 O25 1.933(6) . ?
W5 O4 2.350(6) . ?
W6 O6 1.715(7) . ?
W6 O35 1.897(6) . ?
W6 O27 1.902(6) . ?
W6 O7 1.925(6) . ?
W6 O32 1.929(6) . ?
W6 O3 2.337(6) . ?
W7 O29 1.709(6) . ?
W7 O26 1.898(6) . ?
W7 O40 1.906(5) . ?
W7 O36 1.922(7) . ?
W7 O7 1.923(6) . ?
W7 O3 2.363(5) . ?
W8 O13 1.715(6) . ?
W8 O25 1.909(6) . ?
W8 O18 1.915(6) . ?
W8 O22 1.926(6) . ?
W8 O17 1.933(6) . ?
W8 O4 2.343(6) . ?
W9 O9 1.721(6) . ?
W9 O22 1.903(5) . ?
W9 O32 1.913(6) . ?
W9 O26 1.941(5) . ?
W9 O19 1.947(6) . ?
W9 O3 2.335(6) . ?
W10 O24 1.722(6) . ?
W10 O37 1.899(6) . ?
W10 O5 1.915(5) . ?
W10 O39 1.917(7) . ?
W10 O8 1.929(6) . ?
W10 O1 2.347(6) . ?
W11 O23 1.705(7) . ?
W11 O16 1.906(6) . ?
W11 O8 1.916(6) . ?
W11 O35 1.927(6) . ?
W11 O10 1.933(6) . ?
W11 O1 2.339(6) . ?
W12 O20 1.718(7) . ?
W12 O16 1.908(6) . ?
W12 O27 1.911(6) . ?
W12 O17 1.917(6) . ?
W12 O11 1.925(6) . ?
W12 O4 2.351(6) . ?
O41 C1 1.246(12) . ?
O42 C1 1.276(11) . ?
O43 C8 1.208(12) . ?
O44 C12 1.223(12) . ?
O45 C15 1.249(12) . ?
O46 C15 1.274(12) . ?
O47 C22 1.200(11) . ?
O48 C26 1.233(11) . ?
O49 C29 1.306(12) . ?
O50 C29 1.219(12) . ?
O51 C36 1.213(12) . ?
O52 C40 1.206(12) . ?
O61 H61D 0.8499 . ?
O61 H61E 0.8500 . ?
O62 H62D 0.8501 . ?
O62 H62E 0.8501 . ?
O63 H63D 0.8499 . ?
O63 H63E 0.8500 . ?
O64 C77 1.218(13) . ?
O65 C80 1.251(14) . ?
O66 C83 1.232(14) . ?
O71 H71D 0.8499 . ?
O71 H71E 0.8502 . ?
O72 H72E 0.8502 . ?
O72 H72D 0.8500 . ?
O73 H73E 0.8501 . ?
O73 H73D 0.8500 . ?
N1 C12 1.373(13) . ?
N1 C8 1.409(12) . ?
N1 C6 1.444(11) . ?
N2 C26 1.384(12) . ?
N2 C22 1.417(12) . ?
N2 C20 1.439(12) . ?
N3 C36 1.396(13) . ?
N3 C40 1.401(13) . ?
N3 C34 1.433(12) . ?
N4 C63 1.442(16) . ?
N4 C62 1.463(15) . ?
N4 C64 1.468(17) . ?
N4 C61 1.49(2) . ?
N5 C67 1.474(15) . ?
N5 C66 1.494(12) . ?
N5 C68 1.501(15) . ?
N5 C65 1.514(13) . ?
N6 C70 1.488(12) . ?
N6 C72 1.502(13) . ?
N6 C71 1.501(11) . ?
N6 C69 1.504(13) . ?
N7 C74 1.481(12) . ?
N7 C76 1.493(11) . ?
N7 C75 1.508(12) . ?
N7 C73 1.509(11) . ?
N8 C77 1.342(14) . ?
N8 C79 1.468(14) . ?
N8 C78 1.461(15) . ?
N9 C80 1.335(14) . ?
N9 C81 1.452(14) . ?
N9 C82 1.458(14) . ?
N10 C83 1.305(16) . ?
N10 C84 1.449(16) . ?
N10 C85 1.451(16) . ?
C1 C2 1.511(14) . ?
C2 C3 1.375(15) . ?
C2 C7 1.401(12) . ?
C3 C4 1.392(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.384(14) . ?
C5 H5A 0.9300 . ?
C6 C7 1.371(14) . ?
C7 H7A 0.9300 . ?
C8 C9 1.477(11) . ?
C9 C13 1.395(13) . ?
C9 C10 1.409(14) . ?
C10 C11 1.404(14) . ?
C10 C10 1.433(17) 2_659 ?
C11 C14 1.350(14) . ?
C11 C12 1.513(12) . ?
C13 C14 1.411(13) 2_659 ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.497(14) . ?
C16 C21 1.382(12) . ?
C16 C17 1.391(13) . ?
C17 C18 1.402(14) . ?
C17 H17A 0.9300 . ?
C18 C19 1.384(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.393(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.380(13) . ?
C21 H21A 0.9300 . ?
C22 C23 1.481(12) . ?
C23 C27 1.390(13) . ?
C23 C24 1.429(13) . ?
C24 C24 1.393(18) 2_668 ?
C24 C25 1.393(13) . ?
C25 C28 1.390(12) . ?
C25 C26 1.502(11) . ?
C27 C28 1.398(13) 2_668 ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.512(13) . ?
C30 C31 1.382(13) . ?
C30 C35 1.392(13) . ?
C31 C32 1.408(14) . ?
C31 H31A 0.9300 . ?
C32 C33 1.380(14) . ?
C32 H32A 0.9300 . ?
C33 C34 1.397(13) . ?
C33 H33A 0.9300 . ?
C34 C35 1.392(13) . ?
C35 H35A 0.9300 . ?
C36 C37 1.472(13) . ?
C37 C41 1.392(13) . ?
C37 C38 1.398(13) . ?
C38 C38 1.413(18) 2_567 ?
C38 C39 1.408(13) . ?
C39 C42 1.369(13) . ?
C39 C40 1.504(13) . ?
C41 C42 1.402(13) 2_567 ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9300 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
O74A O74B 1.38(3) . ?

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
_geom_angle_publ_flag
O61 Eu1 O49 91.8(3) . . ?
O61 Eu1 O63 75.3(3) . . ?
O49 Eu1 O63 79.9(2) . . ?
O61 Eu1 O46 154.8(3) . . ?
O49 Eu1 O46 90.9(2) . . ?
O63 Eu1 O46 129.8(2) . . ?
O61 Eu1 O62 76.9(3) . . ?
O49 Eu1 O62 78.2(3) . . ?
O63 Eu1 O62 143.8(3) . . ?
O46 Eu1 O62 79.2(3) . . ?
O61 Eu1 O42 96.0(3) . . ?
O49 Eu1 O42 153.4(2) . . ?
O63 Eu1 O42 77.5(3) . . ?
O46 Eu1 O42 92.7(3) . . ?
O62 Eu1 O42 128.3(3) . . ?
O61 Eu1 O41 84.8(3) . . ?
O49 Eu1 O41 153.0(2) . . ?
O63 Eu1 O41 124.5(2) . . ?
O46 Eu1 O41 81.5(2) . . ?
O62 Eu1 O41 74.9(3) . . ?
O42 Eu1 O41 53.4(2) . . ?
O61 Eu1 O45 150.5(2) . . ?
O49 Eu1 O45 77.0(2) . . ?
O63 Eu1 O45 75.9(2) . . ?
O46 Eu1 O45 53.9(2) . . ?
O62 Eu1 O45 125.7(3) . . ?
O42 Eu1 O45 83.9(3) . . ?
O41 Eu1 O45 117.2(3) . . ?
O61 Eu1 C15 172.2(3) . . ?
O49 Eu1 C15 80.4(3) . . ?
O63 Eu1 C15 102.7(3) . . ?
O46 Eu1 C15 27.4(3) . . ?
O62 Eu1 C15 101.7(3) . . ?
O42 Eu1 C15 90.9(3) . . ?
O41 Eu1 C15 102.3(3) . . ?
O45 Eu1 C15 26.8(3) . . ?
O61 Eu1 C1 92.9(3) . . ?
O49 Eu1 C1 175.0(3) . . ?
O63 Eu1 C1 102.8(3) . . ?
O46 Eu1 C1 84.2(3) . . ?
O62 Eu1 C1 101.3(3) . . ?
O42 Eu1 C1 27.2(3) . . ?
O41 Eu1 C1 26.5(3) . . ?
O45 Eu1 C1 99.6(3) . . ?
C15 Eu1 C1 94.9(3) . . ?
O4 Si1 O3 108.7(3) . . ?
O4 Si1 O2 109.6(3) . . ?
O3 Si1 O2 109.4(3) . . ?
O4 Si1 O1 110.2(3) . . ?
O3 Si1 O1 109.7(3) . . ?
O2 Si1 O1 109.3(3) . . ?
O33 W1 O38 102.3(3) . . ?
O33 W1 O36 101.0(3) . . ?
O38 W1 O36 87.3(3) . . ?
O33 W1 O31 99.8(3) . . ?
O38 W1 O31 157.9(2) . . ?
O36 W1 O31 88.1(3) . . ?
O33 W1 O30 100.0(3) . . ?
O38 W1 O30 88.8(3) . . ?
O36 W1 O30 158.9(2) . . ?
O31 W1 O30 87.9(3) . . ?
O33 W1 O2 171.0(3) . . ?
O38 W1 O2 84.5(2) . . ?
O36 W1 O2 85.1(2) . . ?
O31 W1 O2 73.6(2) . . ?
O30 W1 O2 74.0(2) . . ?
O12 W2 O15 102.3(3) . . ?
O12 W2 O39 101.7(3) . . ?
O15 W2 O39 85.6(3) . . ?
O12 W2 O28 100.6(3) . . ?
O15 W2 O28 89.3(3) . . ?
O39 W2 O28 157.7(3) . . ?
O12 W2 O30 100.8(3) . . ?
O15 W2 O30 156.8(3) . . ?
O39 W2 O30 88.5(3) . . ?
O28 W2 O30 87.7(3) . . ?
O12 W2 O2 171.2(3) . . ?
O15 W2 O2 83.9(2) . . ?
O39 W2 O2 84.8(2) . . ?
O28 W2 O2 73.0(2) . . ?
O30 W2 O2 73.3(2) . . ?
O21 W3 O40 101.4(3) . . ?
O21 W3 O10 101.0(3) . . ?
O40 W3 O10 90.6(3) . . ?
O21 W3 O38 101.9(3) . . ?
O40 W3 O38 86.0(3) . . ?
O10 W3 O38 157.1(2) . . ?
O21 W3 O37 100.7(3) . . ?
O40 W3 O37 157.7(2) . . ?
O10 W3 O37 88.2(3) . . ?
O38 W3 O37 86.5(3) . . ?
O21 W3 O1 172.0(3) . . ?
O40 W3 O1 85.0(2) . . ?
O10 W3 O1 73.9(2) . . ?
O38 W3 O1 83.2(2) . . ?
O37 W3 O1 73.2(2) . . ?
O14 W4 O19 101.9(3) . . ?
O14 W4 O18 101.8(3) . . ?
O19 W4 O18 86.4(3) . . ?
O14 W4 O31 100.8(3) . . ?
O19 W4 O31 89.4(3) . . ?
O18 W4 O31 157.4(3) . . ?
O14 W4 O28 100.1(3) . . ?
O19 W4 O28 158.1(3) . . ?
O18 W4 O28 88.0(3) . . ?
O31 W4 O28 87.7(3) . . ?
O14 W4 O2 170.7(3) . . ?
O19 W4 O2 85.3(2) . . ?
O18 W4 O2 84.4(2) . . ?
O31 W4 O2 73.2(2) . . ?
O28 W4 O2 73.0(2) . . ?
O34 W5 O5 101.4(3) . . ?
O34 W5 O11 100.8(3) . . ?
O5 W5 O11 90.6(3) . . ?
O34 W5 O15 101.3(3) . . ?
O5 W5 O15 85.2(3) . . ?
O11 W5 O15 157.9(3) . . ?
O34 W5 O25 100.4(3) . . ?
O5 W5 O25 158.1(2) . . ?
O11 W5 O25 87.6(3) . . ?
O15 W5 O25 88.3(3) . . ?
O34 W5 O4 171.6(3) . . ?
O5 W5 O4 85.4(2) . . ?
O11 W5 O4 73.9(2) . . ?
O15 W5 O4 84.1(2) . . ?
O25 W5 O4 73.1(2) . . ?
O6 W6 O35 101.6(3) . . ?
O6 W6 O27 100.2(3) . . ?
O35 W6 O27 85.9(3) . . ?
O6 W6 O7 100.4(3) . . ?
O35 W6 O7 90.2(3) . . ?
O27 W6 O7 159.3(3) . . ?
O6 W6 O32 99.5(3) . . ?
O35 W6 O32 158.7(3) . . ?
O27 W6 O32 88.2(3) . . ?
O7 W6 O32 88.2(3) . . ?
O6 W6 O3 171.5(3) . . ?
O35 W6 O3 85.4(2) . . ?
O27 W6 O3 84.9(2) . . ?
O7 W6 O3 74.6(2) . . ?
O32 W6 O3 73.7(2) . . ?
O29 W7 O26 99.9(3) . . ?
O29 W7 O40 102.6(3) . . ?
O26 W7 O40 157.5(2) . . ?
O29 W7 O36 101.6(3) . . ?
O26 W7 O36 89.4(3) . . ?
O40 W7 O36 85.3(3) . . ?
O29 W7 O7 100.8(3) . . ?
O26 W7 O7 88.0(3) . . ?
O40 W7 O7 88.6(3) . . ?
O36 W7 O7 157.6(2) . . ?
O29 W7 O3 171.6(2) . . ?
O26 W7 O3 73.7(2) . . ?
O40 W7 O3 84.0(2) . . ?
O36 W7 O3 84.0(2) . . ?
O7 W7 O3 74.0(2) . . ?
O13 W8 O25 101.0(3) . . ?
O13 W8 O18 102.3(3) . . ?
O25 W8 O18 89.9(3) . . ?
O13 W8 O22 102.0(3) . . ?
O25 W8 O22 157.1(2) . . ?
O18 W8 O22 85.2(3) . . ?
O13 W8 O17 99.7(3) . . ?
O25 W8 O17 88.1(3) . . ?
O18 W8 O17 157.9(2) . . ?
O22 W8 O17 88.1(3) . . ?
O13 W8 O4 171.4(3) . . ?
O25 W8 O4 73.6(2) . . ?
O18 W8 O4 84.6(2) . . ?
O22 W8 O4 83.6(2) . . ?
O17 W8 O4 73.7(2) . . ?
O9 W9 O22 101.4(3) . . ?
O9 W9 O32 100.5(3) . . ?
O22 W9 O32 89.8(3) . . ?
O9 W9 O26 100.5(3) . . ?
O22 W9 O26 158.1(2) . . ?
O32 W9 O26 88.0(3) . . ?
O9 W9 O19 101.0(3) . . ?
O22 W9 O19 85.3(2) . . ?
O32 W9 O19 158.5(3) . . ?
O26 W9 O19 88.8(2) . . ?
O9 W9 O3 171.9(3) . . ?
O22 W9 O3 84.8(2) . . ?
O32 W9 O3 74.0(2) . . ?
O26 W9 O3 73.6(2) . . ?
O19 W9 O3 84.7(2) . . ?
O24 W10 O37 100.9(3) . . ?
O24 W10 O5 101.9(3) . . ?
O37 W10 O5 157.2(3) . . ?
O24 W10 O39 100.8(3) . . ?
O37 W10 O39 90.1(3) . . ?
O5 W10 O39 84.7(3) . . ?
O24 W10 O8 100.5(3) . . ?
O37 W10 O8 88.5(3) . . ?
O5 W10 O8 88.3(3) . . ?
O39 W10 O8 158.5(3) . . ?
O24 W10 O1 171.9(3) . . ?
O37 W10 O1 73.6(2) . . ?
O5 W10 O1 83.8(2) . . ?
O39 W10 O1 85.3(2) . . ?
O8 W10 O1 73.7(2) . . ?
O23 W11 O16 100.7(3) . . ?
O23 W11 O8 100.7(3) . . ?
O16 W11 O8 91.0(3) . . ?
O23 W11 O35 101.0(3) . . ?
O16 W11 O35 85.0(3) . . ?
O8 W11 O35 158.3(3) . . ?
O23 W11 O10 100.8(3) . . ?
O16 W11 O10 158.2(3) . . ?
O8 W11 O10 88.0(3) . . ?
O35 W11 O10 87.8(3) . . ?
O23 W11 O1 172.3(3) . . ?
O16 W11 O1 85.2(2) . . ?
O8 W11 O1 74.1(2) . . ?
O35 W11 O1 84.3(2) . . ?
O10 W11 O1 73.6(2) . . ?
O20 W12 O16 101.4(3) . . ?
O20 W12 O27 101.6(3) . . ?
O16 W12 O27 85.1(3) . . ?
O20 W12 O17 100.7(3) . . ?
O16 W12 O17 157.9(3) . . ?
O27 W12 O17 90.1(3) . . ?
O20 W12 O11 100.3(3) . . ?
O16 W12 O11 87.8(3) . . ?
O27 W12 O11 157.9(3) . . ?
O17 W12 O11 88.6(3) . . ?
O20 W12 O4 171.8(3) . . ?
O16 W12 O4 84.3(2) . . ?
O27 W12 O4 84.6(2) . . ?
O17 W12 O4 73.8(2) . . ?
O11 W12 O4 73.8(2) . . ?
Si1 O1 W3 124.4(3) . . ?
Si1 O1 W11 124.1(3) . . ?
W3 O1 W11 91.5(2) . . ?
Si1 O1 W10 124.4(3) . . ?
W3 O1 W10 91.40(19) . . ?
W11 O1 W10 91.1(2) . . ?
Si1 O2 W1 124.1(3) . . ?
Si1 O2 W4 124.1(3) . . ?
W1 O2 W4 91.5(2) . . ?
Si1 O2 W2 124.4(3) . . ?
W1 O2 W2 91.5(2) . . ?
W4 O2 W2 91.5(2) . . ?
Si1 O3 W9 124.9(3) . . ?
Si1 O3 W6 124.1(3) . . ?
W9 O3 W6 91.3(2) . . ?
Si1 O3 W7 124.5(3) . . ?
W9 O3 W7 91.1(2) . . ?
W6 O3 W7 90.7(2) . . ?
Si1 O4 W8 125.4(3) . . ?
Si1 O4 W5 123.3(3) . . ?
W8 O4 W5 91.4(2) . . ?
Si1 O4 W12 124.5(3) . . ?
W8 O4 W12 91.2(2) . . ?
W5 O4 W12 91.0(2) . . ?
W5 O5 W10 152.9(4) . . ?
W7 O7 W6 120.7(3) . . ?
W11 O8 W10 121.0(3) . . ?
W3 O10 W11 121.0(3) . . ?
W5 O11 W12 121.2(3) . . ?
W2 O15 W5 151.9(4) . . ?
W11 O16 W12 152.5(4) . . ?
W12 O17 W8 121.2(3) . . ?
W4 O18 W8 151.5(3) . . ?
W4 O19 W9 151.0(3) . . ?
W9 O22 W8 152.2(3) . . ?
W8 O25 W5 121.9(3) . . ?
W7 O26 W9 121.7(3) . . ?
W6 O27 W12 151.5(3) . . ?
W2 O28 W4 122.4(3) . . ?
W1 O30 W2 121.3(3) . . ?
W4 O31 W1 121.7(3) . . ?
W9 O32 W6 120.9(3) . . ?
W6 O35 W11 151.2(4) . . ?
W1 O36 W7 151.2(3) . . ?
W10 O37 W3 121.7(3) . . ?
W1 O38 W3 150.6(3) . . ?
W2 O39 W10 151.7(3) . . ?
W7 O40 W3 152.8(4) . . ?
C1 O41 Eu1 91.8(6) . . ?
C1 O42 Eu1 92.8(6) . . ?
C15 O45 Eu1 90.1(6) . . ?
C15 O46 Eu1 92.4(6) . . ?
C29 O49 Eu1 133.1(6) . . ?
Eu1 O61 H61D 121.6 . . ?
Eu1 O61 H61E 129.8 . . ?
H61D O61 H61E 108.5 . . ?
Eu1 O62 H62D 126.3 . . ?
Eu1 O62 H62E 124.5 . . ?
H62D O62 H62E 107.9 . . ?
Eu1 O63 H63D 123.6 . . ?
Eu1 O63 H63E 127.7 . . ?
H63D O63 H63E 108.1 . . ?
H71D O71 H71E 108.0 . . ?
H72E O72 H72D 107.8 . . ?
H73E O73 H73D 107.9 . . ?
C12 N1 C8 126.6(8) . . ?
C12 N1 C6 117.4(8) . . ?
C8 N1 C6 115.5(8) . . ?
C26 N2 C22 126.3(8) . . ?
C26 N2 C20 115.3(8) . . ?
C22 N2 C20 117.9(8) . . ?
C36 N3 C40 125.5(8) . . ?
C36 N3 C34 116.6(8) . . ?
C40 N3 C34 117.9(8) . . ?
C63 N4 C62 110.8(12) . . ?
C63 N4 C64 114.3(13) . . ?
C62 N4 C64 109.2(10) . . ?
C63 N4 C61 106.6(12) . . ?
C62 N4 C61 109.5(15) . . ?
C64 N4 C61 106.3(14) . . ?
C67 N5 C66 107.5(9) . . ?
C67 N5 C68 112.0(12) . . ?
C66 N5 C68 108.0(9) . . ?
C67 N5 C65 110.1(9) . . ?
C66 N5 C65 110.3(8) . . ?
C68 N5 C65 108.9(8) . . ?
C70 N6 C72 109.2(9) . . ?
C70 N6 C71 108.0(8) . . ?
C72 N6 C71 111.4(8) . . ?
C70 N6 C69 111.3(8) . . ?
C72 N6 C69 109.0(8) . . ?
C71 N6 C69 108.0(8) . . ?
C74 N7 C76 110.8(8) . . ?
C74 N7 C75 108.3(7) . . ?
C76 N7 C75 109.4(7) . . ?
C74 N7 C73 109.7(7) . . ?
C76 N7 C73 109.1(7) . . ?
C75 N7 C73 109.5(7) . . ?
C77 N8 C79 121.5(10) . . ?
C77 N8 C78 121.8(10) . . ?
C79 N8 C78 116.6(10) . . ?
C80 N9 C81 121.4(9) . . ?
C80 N9 C82 121.1(10) . . ?
C81 N9 C82 117.4(9) . . ?
C83 N10 C84 121.2(11) . . ?
C83 N10 C85 123.9(12) . . ?
C84 N10 C85 114.9(12) . . ?
O41 C1 O42 121.0(10) . . ?
O41 C1 C2 120.4(8) . . ?
O42 C1 C2 118.6(9) . . ?
O41 C1 Eu1 61.7(5) . . ?
O42 C1 Eu1 60.1(5) . . ?
C2 C1 Eu1 170.9(7) . . ?
C3 C2 C7 119.7(10) . . ?
C3 C2 C1 121.2(8) . . ?
C7 C2 C1 119.0(9) . . ?
C2 C3 C4 119.2(9) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 121.6(10) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 118.3(11) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C7 C6 C5 121.2(9) . . ?
C7 C6 N1 120.5(9) . . ?
C5 C6 N1 118.3(10) . . ?
C6 C7 C2 119.9(9) . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
O43 C8 N1 121.3(8) . . ?
O43 C8 C9 123.6(9) . . ?
N1 C8 C9 115.1(8) . . ?
C13 C9 C10 120.7(8) . . ?
C13 C9 C8 118.6(9) . . ?
C10 C9 C8 120.7(9) . . ?
C11 C10 C9 122.6(8) . . ?
C11 C10 C10 118.4(12) . 2_659 ?
C9 C10 C10 119.0(11) . 2_659 ?
C14 C11 C10 121.9(9) . . ?
C14 C11 C12 120.7(9) . . ?
C10 C11 C12 117.4(9) . . ?
O44 C12 N1 122.5(9) . . ?
O44 C12 C11 120.0(9) . . ?
N1 C12 C11 117.5(9) . . ?
C9 C13 C14 119.1(9) . 2_659 ?
C9 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 2_659 . ?
C11 C14 C13 120.9(9) . 2_659 ?
C11 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 2_659 . ?
O45 C15 O46 122.2(9) . . ?
O45 C15 C16 120.1(9) . . ?
O46 C15 C16 117.6(8) . . ?
O45 C15 Eu1 63.1(5) . . ?
O46 C15 Eu1 60.2(5) . . ?
C16 C15 Eu1 165.9(7) . . ?
C21 C16 C17 120.1(9) . . ?
C21 C16 C15 120.1(9) . . ?
C17 C16 C15 119.7(8) . . ?
C16 C17 C18 119.1(9) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C19 C18 C17 121.1(9) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C18 C19 C20 118.5(9) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
C21 C20 C19 121.1(9) . . ?
C21 C20 N2 118.5(8) . . ?
C19 C20 N2 120.3(8) . . ?
C16 C21 C20 120.1(9) . . ?
C16 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
O47 C22 N2 120.6(8) . . ?
O47 C22 C23 124.2(9) . . ?
N2 C22 C23 115.2(8) . . ?
C27 C23 C24 120.6(8) . . ?
C27 C23 C22 118.7(8) . . ?
C24 C23 C22 120.6(9) . . ?
C24 C24 C25 121.1(11) 2_668 . ?
C24 C24 C23 117.6(11) 2_668 . ?
C25 C24 C23 121.3(8) . . ?
C28 C25 C24 121.2(8) . . ?
C28 C25 C26 119.2(8) . . ?
C24 C25 C26 119.6(8) . . ?
O48 C26 N2 121.5(8) . . ?
O48 C26 C25 121.7(8) . . ?
N2 C26 C25 116.8(8) . . ?
C23 C27 C28 120.8(8) . 2_668 ?
C23 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 2_668 . ?
C25 C28 C27 118.7(9) . 2_668 ?
C25 C28 H28A 120.7 . . ?
C27 C28 H28A 120.7 2_668 . ?
O50 C29 O49 123.8(9) . . ?
O50 C29 C30 120.4(9) . . ?
O49 C29 C30 115.6(8) . . ?
C31 C30 C35 120.3(9) . . ?
C31 C30 C29 121.4(9) . . ?
C35 C30 C29 118.1(9) . . ?
C30 C31 C32 120.2(9) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C33 C32 C31 120.1(9) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 119.0(9) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C35 C34 C33 121.4(9) . . ?
C35 C34 N3 118.7(9) . . ?
C33 C34 N3 119.6(9) . . ?
C34 C35 C30 119.0(9) . . ?
C34 C35 H35A 120.5 . . ?
C30 C35 H35A 120.5 . . ?
O51 C36 N3 120.4(9) . . ?
O51 C36 C37 122.7(10) . . ?
N3 C36 C37 116.8(9) . . ?
C41 C37 C38 121.0(9) . . ?
C41 C37 C36 118.8(9) . . ?
C38 C37 C36 120.2(9) . . ?
C37 C38 C38 119.2(11) . 2_567 ?
C37 C38 C39 122.1(9) . . ?
C38 C38 C39 118.7(11) 2_567 . ?
C42 C39 C38 121.6(9) . . ?
C42 C39 C40 119.6(9) . . ?
C38 C39 C40 118.8(9) . . ?
O52 C40 N3 121.6(9) . . ?
O52 C40 C39 122.1(10) . . ?
N3 C40 C39 116.3(9) . . ?
C37 C41 C42 119.6(9) . 2_567 ?
C37 C41 H41A 120.2 . . ?
C42 C41 H41A 120.2 2_567 . ?
C39 C42 C41 119.8(10) . 2_567 ?
C39 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 2_567 . ?
N4 C61 H61A 109.5 . . ?
N4 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N4 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N4 C62 H62A 109.5 . . ?
N4 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N4 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N4 C63 H63A 109.5 . . ?
N4 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N4 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N4 C64 H64A 109.5 . . ?
N4 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N4 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N5 C65 H65A 109.5 . . ?
N5 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N5 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N5 C66 H66A 109.5 . . ?
N5 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N5 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N5 C67 H67A 109.5 . . ?
N5 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N5 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C68 H68A 109.5 . . ?
N5 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N5 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N6 C69 H69A 109.5 . . ?
N6 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N6 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N6 C70 H70A 109.5 . . ?
N6 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N6 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N6 C71 H71A 109.5 . . ?
N6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N6 C72 H72A 109.5 . . ?
N6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N7 C73 H73A 109.5 . . ?
N7 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N7 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N7 C74 H74A 109.5 . . ?
N7 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N7 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N7 C75 H75A 109.5 . . ?
N7 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N7 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N7 C76 H76A 109.5 . . ?
N7 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N7 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O64 C77 N8 126.8(10) . . ?
O64 C77 H77A 116.6 . . ?
N8 C77 H77A 116.6 . . ?
N8 C78 H78A 109.5 . . ?
N8 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N8 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N8 C79 H79A 109.5 . . ?
N8 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N8 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O65 C80 N9 125.4(11) . . ?
O65 C80 H80A 117.3 . . ?
N9 C80 H80A 117.3 . . ?
N9 C81 H81A 109.5 . . ?
N9 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N9 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N9 C82 H82A 109.5 . . ?
N9 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N9 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O66 C83 N10 122.3(13) . . ?
O66 C83 H83A 118.9 . . ?
N10 C83 H83A 118.9 . . ?
N10 C84 H84A 109.5 . . ?
N10 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N10 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N10 C85 H85A 109.5 . . ?
N10 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N10 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?

_refine_diff_density_max         2.373
_refine_diff_density_min         -2.049
_refine_diff_density_rms         0.282

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Er
_database_code_depnum_ccdc_archive 'CCDC 1976084'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yuan Wu'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H101 Er N10 O62 Si W12'
_chemical_formula_sum            'C67 H101 Er N10 O62 Si W12'
_chemical_formula_weight         4440.12

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4347(3)
_cell_length_b                   20.3834(4)
_cell_length_c                   20.9600(5)
_cell_angle_alpha                62.557(2)
_cell_angle_beta                 88.406(2)
_cell_angle_gamma                88.249(2)
_cell_volume                     5090.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(11)
_cell_measurement_reflns_used    26143
_cell_measurement_theta_min      3.7910
_cell_measurement_theta_max      30.1450

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.897
_exptl_crystal_F_000             4078
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    14.428
_shelx_estimated_absorpt_T_min   0.193
_shelx_estimated_absorpt_T_max   0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.22561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(11)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            65719
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.857
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21083
_reflns_number_gt                18080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21083
_refine_ls_number_parameters     1383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.81215(2) -0.53306(2) 0.45258(2) 0.01558(7) Uani 1 1 d . . . . .
Si1 Si 0.79472(11) -0.81454(7) 0.19272(8) 0.0049(3) Uani 1 1 d . . . . .
W1 W 0.79189(2) -0.97590(2) 0.35919(2) 0.01137(6) Uani 1 1 d . . . . .
W2 W 0.70959(2) -0.91798(2) 0.10942(2) 0.01204(6) Uani 1 1 d . . . . .
W3 W 0.92357(2) -0.97179(2) 0.19934(2) 0.01119(6) Uani 1 1 d . . . . .
W4 W 0.58052(2) -0.91889(2) 0.26767(2) 0.01135(6) Uani 1 1 d . . . . .
W5 W 1.02000(2) -0.86673(2) 0.28827(2) 0.01057(5) Uani 1 1 d . . . . .
W6 W 0.66986(2) -0.82523(2) 0.34807(2) 0.01037(5) Uani 1 1 d . . . . .
W7 W 0.89636(2) -0.71526(2) 0.27351(2) 0.00969(5) Uani 1 1 d . . . . .
W8 W 0.66097(2) -0.65516(2) 0.17384(2) 0.01064(6) Uani 1 1 d . . . . .
W9 W 1.01535(2) -0.71208(2) 0.12967(2) 0.01053(5) Uani 1 1 d . . . . .
W10 W 0.77991(2) -0.64936(2) 0.02886(2) 0.01182(6) Uani 1 1 d . . . . .
W11 W 0.57495(2) -0.74954(2) 0.09280(2) 0.01192(6) Uani 1 1 d . . . . .
W12 W 0.91372(2) -0.81673(2) 0.04241(2) 0.01132(6) Uani 1 1 d . . . . .
O1 O 0.8250(3) -0.86301(19) 0.1511(2) 0.0098(8) Uani 1 1 d . . . . .
O2 O 0.7268(3) -0.74322(19) 0.1408(2) 0.0109(9) Uani 1 1 d . . . . .
O3 O 0.7321(3) -0.86563(19) 0.2657(2) 0.0103(8) Uani 1 1 d . . . . .
O4 O 0.8955(3) -0.7865(2) 0.2136(2) 0.0107(8) Uani 1 1 d . . . . .
O5 O 0.9162(3) -0.6634(2) 0.3166(2) 0.0152(9) Uani 1 1 d . . . . .
O6 O 0.9125(3) -0.92224(19) 0.3460(2) 0.0103(8) Uani 1 1 d . . . . .
O7 O 0.7975(3) -0.7807(2) 0.3339(2) 0.0114(9) Uani 1 1 d . . . . .
O8 O 0.9785(3) -0.7956(2) -0.0352(2) 0.0176(10) Uani 1 1 d . . . . .
O9 O 1.0039(3) -0.91947(19) 0.2340(2) 0.0108(9) Uani 1 1 d . . . . .
O10 O 0.6390(3) -0.8251(2) 0.0769(2) 0.0128(9) Uani 1 1 d . . . . .
O11 O 0.9966(3) -0.7740(2) 0.0859(2) 0.0123(9) Uani 1 1 d . . . . .
O12 O 0.4632(3) -0.7411(2) 0.0526(2) 0.0181(10) Uani 1 1 d . . . . .
O13 O 0.9737(3) -0.9118(2) 0.1045(2) 0.0139(9) Uani 1 1 d . . . . .
O14 O 0.7189(3) -0.6005(2) 0.0790(2) 0.0135(9) Uani 1 1 d . . . . .
O15 O 0.5481(3) -0.8271(2) 0.1881(2) 0.0116(9) Uani 1 1 d . . . . .
O16 O 0.8438(3) -0.9964(2) 0.2844(2) 0.0131(9) Uani 1 1 d . . . . .
O17 O 0.6189(3) -0.8086(2) 0.4145(2) 0.0156(9) Uani 1 1 d . . . . .
O18 O 0.7911(3) -0.66096(19) 0.2110(2) 0.0106(8) Uani 1 1 d . . . . .
O19 O 0.8035(3) -0.8686(2) 0.0321(2) 0.0128(9) Uani 1 1 d . . . . .
O20 O 0.9901(3) -0.67104(19) 0.1945(2) 0.0110(9) Uani 1 1 d . . . . .
O21 O 0.5634(3) -0.87513(19) 0.3308(2) 0.0104(8) Uani 1 1 d . . . . .
O22 O 0.6433(3) -0.9443(2) 0.1991(2) 0.0133(9) Uani 1 1 d . . . . .
O23 O 0.9914(3) -1.0516(2) 0.2228(2) 0.0164(10) Uani 1 1 d . . . . .
O24 O 0.6400(3) -0.9623(2) 0.0745(2) 0.0213(10) Uani 1 1 d . . . . .
O25 O 0.9029(3) -0.6563(2) 0.0751(2) 0.0118(9) Uani 1 1 d . . . . .
O26 O 0.9932(3) -0.7940(2) 0.3203(2) 0.0141(9) Uani 1 1 d . . . . .
O27 O 0.7328(3) -0.9194(2) 0.4033(2) 0.0127(9) Uani 1 1 d . . . . .
O28 O 1.1208(3) -0.9118(2) 0.3392(2) 0.0169(9) Uani 1 1 d . . . . .
O29 O 1.1125(3) -0.6590(2) 0.0802(2) 0.0152(9) Uani 1 1 d . . . . .
O30 O 0.5551(3) -0.6806(2) 0.1308(2) 0.0135(9) Uani 1 1 d . . . . .
O31 O 0.6326(3) -0.7379(2) 0.2636(2) 0.0100(8) Uani 1 1 d . . . . .
O32 O 0.6074(3) -0.5845(2) 0.1858(2) 0.0160(10) Uani 1 1 d . . . . .
O33 O 0.6615(3) -0.9952(2) 0.3400(2) 0.0131(9) Uani 1 1 d . . . . .
O34 O 0.8193(3) -1.0567(2) 0.4339(2) 0.0183(10) Uani 1 1 d . . . . .
O35 O 0.8020(3) -0.5760(2) -0.0541(2) 0.0185(10) Uani 1 1 d . . . . .
O36 O 1.0864(3) -0.7914(2) 0.2054(2) 0.0122(9) Uani 1 1 d . . . . .
O37 O 0.8099(3) -0.9917(2) 0.1577(2) 0.0159(9) Uani 1 1 d . . . . .
O38 O 0.8319(3) -0.73073(19) 0.0148(2) 0.0113(9) Uani 1 1 d . . . . .
O39 O 0.6491(3) -0.6760(2) 0.0148(2) 0.0141(9) Uani 1 1 d . . . . .
O40 O 0.4709(3) -0.9647(2) 0.2826(2) 0.0164(9) Uani 1 1 d . . . . .
O41 O 0.9189(4) -0.5856(3) 0.3983(3) 0.0344(13) Uani 1 1 d . . . . .
H41A H 0.902671 -0.611583 0.378315 0.041 Uiso 1 1 d R U . . .
H41B H 0.978411 -0.571743 0.385425 0.041 Uiso 1 1 d R U . . .
O42 O 0.9255(4) -0.4423(2) 0.3934(2) 0.0315(12) Uani 1 1 d . . . . .
H42A H 0.922632 -0.413640 0.348487 0.038 Uiso 1 1 d R U . . .
H42B H 0.971892 -0.428120 0.410637 0.038 Uiso 1 1 d R U . . .
O43 O 0.8058(4) -0.4637(2) 0.5133(2) 0.0236(11) Uani 1 1 d . . . . .
H43D H 0.823703 -0.419205 0.497404 0.028 Uiso 1 1 d R U . . .
H43E H 0.772383 -0.475445 0.551934 0.028 Uiso 1 1 d R U . . .
O44 O 0.9077(4) -0.3578(2) 0.2527(2) 0.0309(12) Uani 1 1 d . . . . .
H44D H 0.854612 -0.358788 0.232079 0.037 Uiso 1 1 d R U . . .
H44E H 0.925022 -0.312958 0.235239 0.037 Uiso 1 1 d R U . . .
O45 O 0.7447(4) -0.3166(3) 0.1656(3) 0.0419(15) Uani 1 1 d . . . . .
H45D H 0.718442 -0.342006 0.148072 0.050 Uiso 1 1 d R U . . .
H45E H 0.723342 -0.272216 0.142412 0.050 Uiso 1 1 d R U . . .
O46 O 1.1064(5) -0.5609(3) 0.3359(3) 0.0559(17) Uani 1 1 d . . . . .
H46D H 1.155933 -0.538863 0.341029 0.067 Uiso 1 1 d R U . . .
H46E H 1.121533 -0.606643 0.353619 0.067 Uiso 1 1 d R U . . .
O47A O 0.8485(5) -0.3227(3) 0.4818(3) 0.030(2) Uani 0.775(11) 1 d . . P . .
O47B O 0.9123(15) -0.3718(10) 0.5431(10) 0.020(6) Uiso 0.225(11) 1 d . . P . .
O51 O 0.9653(4) -0.7161(2) 0.5778(2) 0.0268(12) Uani 1 1 d . . . . .
O52 O 0.9246(3) -0.5978(2) 0.5421(2) 0.0180(10) Uani 1 1 d . . . . .
O53 O 0.7693(3) -0.8821(2) 0.8585(2) 0.0205(10) Uani 1 1 d . . . . .
O54 O 1.0851(3) -0.7986(2) 0.8296(2) 0.0219(10) Uani 1 1 d . . . . .
O55 O 0.7288(3) -0.6407(2) 0.4746(2) 0.0203(10) Uani 1 1 d . . . . .
O56 O 0.7056(4) -0.6007(2) 0.5550(2) 0.0217(10) Uani 1 1 d . . . . .
O57 O 0.7061(3) -0.9502(2) 0.6171(2) 0.0179(10) Uani 1 1 d . . . . .
O58 O 0.4226(3) -0.8151(2) 0.5297(2) 0.0188(10) Uani 1 1 d . . . . .
O59 O 0.6644(4) -0.4609(3) 0.4082(3) 0.0281(12) Uani 1 1 d . . . . .
O60 O 0.7468(4) -0.4919(2) 0.3339(2) 0.0235(11) Uani 1 1 d . . . . .
O61 O 0.3617(4) -0.5170(2) 0.1883(2) 0.0243(11) Uani 1 1 d . . . . .
O62 O 0.6380(3) -0.3798(2) 0.0885(2) 0.0192(10) Uani 1 1 d . . . . .
O63 O 0.7062(4) -0.4779(3) 0.6310(3) 0.0318(12) Uani 1 1 d . . . . .
O64 O 0.6544(4) -0.1772(3) 0.0732(3) 0.0423(14) Uani 1 1 d . . . . .
O65 O 1.2018(4) -0.7019(3) 0.4030(3) 0.0458(15) Uani 1 1 d . . . . .
N1 N 0.9258(4) -0.8384(3) 0.8486(3) 0.0178(12) Uani 1 1 d . . . . .
N2 N 0.5589(4) -0.8875(2) 0.5789(3) 0.0134(11) Uani 1 1 d . . . . .
N3 N 0.4964(4) -0.4444(3) 0.1359(3) 0.0160(12) Uani 1 1 d . . . . .
N4 N 0.2853(5) -0.7979(4) 0.6897(4) 0.0413(18) Uani 1 1 d . . . . .
N5 N 0.9354(4) -0.8550(3) 0.5250(3) 0.0155(11) Uani 1 1 d . . . . .
N6 N 0.9415(4) -0.4586(3) 0.1331(3) 0.0207(12) Uani 1 1 d . . . . .
N7 N 0.2837(4) -0.8990(3) 0.1452(3) 0.0269(14) Uani 1 1 d . . . . .
N8 N 0.5587(5) -0.4143(3) 0.6040(3) 0.0305(14) Uani 1 1 d . . . . .
N9 N 0.4859(5) -0.1678(3) 0.0817(3) 0.0279(14) Uani 1 1 d . . . . .
N10 N 1.2948(5) -0.7109(3) 0.3161(3) 0.0301(14) Uani 1 1 d . . . . .
C1 C 0.9301(5) -0.6664(3) 0.5896(3) 0.0192(14) Uani 1 1 d . . . . .
C2 C 0.8986(5) -0.6833(3) 0.6648(3) 0.0161(13) Uani 1 1 d . . . . .
C3 C 0.9174(5) -0.7537(3) 0.7208(3) 0.0187(14) Uani 1 1 d . . . . .
H3A H 0.943848 -0.790933 0.711185 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8965(5) -0.7675(3) 0.7904(3) 0.0159(13) Uani 1 1 d . . . . .
C5 C 0.8532(5) -0.7143(3) 0.8068(4) 0.0182(14) Uani 1 1 d . . . . .
H5A H 0.838472 -0.725095 0.854176 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8326(5) -0.6451(3) 0.7513(3) 0.0197(15) Uani 1 1 d . . . . .
H6A H 0.802688 -0.608995 0.761262 0.024 Uiso 1 1 calc R U . . .
C7 C 0.8565(5) -0.6287(3) 0.6800(3) 0.0197(15) Uani 1 1 d . . . . .
H7A H 0.844245 -0.581522 0.642934 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8528(5) -0.8914(3) 0.8822(3) 0.0156(13) Uani 1 1 d . . . . .
C9 C 1.0277(5) -0.8467(3) 0.8652(3) 0.0153(13) Uani 1 1 d . . . . .
C10 C 1.0580(5) -0.9155(3) 0.9279(3) 0.0131(13) Uani 1 1 d . . . . .
C11 C 0.9858(5) -0.9682(3) 0.9689(3) 0.0124(12) Uani 1 1 d . . . . .
C12 C 0.8853(5) -0.9583(3) 0.9480(3) 0.0141(13) Uani 1 1 d . . . . .
C13 C 0.8154(5) -1.0096(3) 0.9900(3) 0.0170(14) Uani 1 1 d . . . . .
H13A H 0.748769 -1.001619 0.977014 0.020 Uiso 1 1 calc R U . . .
C14 C 0.8435(5) -1.0727(3) 1.0512(3) 0.0187(14) Uani 1 1 d . . . . .
H14A H 0.796078 -1.107239 1.078378 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6986(5) -0.6502(3) 0.5355(3) 0.0156(13) Uani 1 1 d . . . . .
C16 C 0.6568(5) -0.7232(3) 0.5861(3) 0.0153(13) Uani 1 1 d . . . . .
C17 C 0.6589(5) -0.7480(3) 0.6601(3) 0.0165(13) Uani 1 1 d . . . . .
H17A H 0.682212 -0.717463 0.678115 0.020 Uiso 1 1 calc R U . . .
C18 C 0.6263(5) -0.8183(4) 0.7068(4) 0.0234(15) Uani 1 1 d . . . . .
H18A H 0.629208 -0.834730 0.756159 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5897(5) -0.8639(3) 0.6815(3) 0.0178(14) Uani 1 1 d . . . . .
H19A H 0.566044 -0.910430 0.713086 0.021 Uiso 1 1 calc R U . . .
C20 C 0.5888(5) -0.8387(3) 0.6067(3) 0.0142(13) Uani 1 1 d . . . . .
C21 C 0.6226(5) -0.7698(3) 0.5603(3) 0.0156(13) Uani 1 1 d . . . . .
H21A H 0.622528 -0.754144 0.510991 0.019 Uiso 1 1 calc R U . . .
C22 C 0.6282(5) -0.9443(3) 0.5868(3) 0.0123(12) Uani 1 1 d . . . . .
C23 C 0.4729(5) -0.8681(3) 0.5375(3) 0.0141(13) Uani 1 1 d . . . . .
C24 C 0.4472(4) -0.9177(3) 0.5058(3) 0.0114(12) Uani 1 1 d . . . . .
C25 C 0.5129(5) -0.9773(3) 0.5155(3) 0.0123(12) Uani 1 1 d . . . . .
C26 C 0.5999(5) -0.9923(3) 0.5553(3) 0.0139(13) Uani 1 1 d . . . . .
C27 C 0.6630(5) -1.0511(3) 0.5637(3) 0.0137(13) Uani 1 1 d . . . . .
H27A H 0.721266 -1.060377 0.589711 0.016 Uiso 1 1 calc R U . . .
C28 C 0.6381(5) -1.0959(3) 0.5328(3) 0.0156(13) Uani 1 1 d . . . . .
H28A H 0.679821 -1.135449 0.538458 0.019 Uiso 1 1 calc R U . . .
C29 C 0.6698(5) -0.4649(3) 0.3495(3) 0.0175(14) Uani 1 1 d . . . . .
C30 C 0.5852(5) -0.4380(3) 0.2997(3) 0.0196(14) Uani 1 1 d . . . . .
C31 C 0.5061(6) -0.3987(4) 0.3116(4) 0.0295(18) Uani 1 1 d . . . . .
H31A H 0.507412 -0.388652 0.350551 0.035 Uiso 1 1 calc R U . . .
C32 C 0.4264(6) -0.3746(4) 0.2661(4) 0.0336(19) Uani 1 1 d . . . . .
H32A H 0.374240 -0.348296 0.274363 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4233(5) -0.3894(4) 0.2082(4) 0.0251(16) Uani 1 1 d . . . . .
H33A H 0.369151 -0.373585 0.177553 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5015(5) -0.4281(3) 0.1963(3) 0.0193(15) Uani 1 1 d . . . . .
C35 C 0.5810(5) -0.4530(3) 0.2416(3) 0.0162(14) Uani 1 1 d . . . . .
H35A H 0.632193 -0.480038 0.233351 0.019 Uiso 1 1 calc R U . . .
C36 C 0.4230(5) -0.4926(3) 0.1386(3) 0.0176(14) Uani 1 1 d . . . . .
C37 C 0.5743(5) -0.4192(3) 0.0851(3) 0.0151(14) Uani 1 1 d . . . . .
C38 C 0.5743(5) -0.4423(3) 0.0284(3) 0.0120(13) Uani 1 1 d . . . . .
C39 C 0.4997(4) -0.4886(3) 0.0273(3) 0.0128(13) Uani 1 1 d . . . . .
C40 C 0.4223(5) -0.5136(3) 0.0799(3) 0.0151(14) Uani 1 1 d . . . . .
C41 C 0.3505(5) -0.5589(3) 0.0779(3) 0.0165(14) Uani 1 1 d . . . . .
H41Q H 0.300341 -0.575121 0.112924 0.020 Uiso 1 1 calc R U . . .
C42 C 0.3517(5) -0.5811(3) 0.0240(3) 0.0162(14) Uani 1 1 d . . . . .
H42Q H 0.302293 -0.611747 0.023389 0.019 Uiso 1 1 calc R U . . .
C43 C 0.3180(9) -0.8134(8) 0.7640(6) 0.100(5) Uani 1 1 d . . . . .
H43A H 0.388951 -0.820826 0.767224 0.150 Uiso 1 1 calc R U . . .
H43B H 0.299563 -0.772185 0.772468 0.150 Uiso 1 1 calc R U . . .
H43C H 0.286168 -0.857055 0.799336 0.150 Uiso 1 1 calc R U . . .
C44 C 0.1773(7) -0.7869(6) 0.6865(6) 0.065(3) Uani 1 1 d . . . . .
H44A H 0.160000 -0.743565 0.691854 0.097 Uiso 1 1 calc R U . . .
H44B H 0.154352 -0.780601 0.641065 0.097 Uiso 1 1 calc R U . . .
H44C H 0.146471 -0.829177 0.724641 0.097 Uiso 1 1 calc R U . . .
C45 C 0.3408(7) -0.7346(4) 0.6345(6) 0.065(3) Uani 1 1 d . . . . .
H45A H 0.410969 -0.745655 0.639754 0.097 Uiso 1 1 calc R U . . .
H45B H 0.321064 -0.725824 0.587498 0.097 Uiso 1 1 calc R U . . .
H45C H 0.326311 -0.691303 0.640424 0.097 Uiso 1 1 calc R U . . .
C46 C 0.3111(7) -0.8642(4) 0.6815(5) 0.045(2) Uani 1 1 d . . . . .
H46A H 0.382104 -0.871667 0.683549 0.067 Uiso 1 1 calc R U . . .
H46B H 0.280136 -0.906380 0.719628 0.067 Uiso 1 1 calc R U . . .
H46C H 0.288017 -0.857804 0.636052 0.067 Uiso 1 1 calc R U . . .
C47 C 0.9264(5) -0.9173(3) 0.5070(4) 0.0234(15) Uani 1 1 d . . . . .
H47A H 0.869884 -0.946372 0.532078 0.035 Uiso 1 1 calc R U . . .
H47B H 0.917789 -0.897893 0.456110 0.035 Uiso 1 1 calc R U . . .
H47C H 0.985686 -0.947787 0.521104 0.035 Uiso 1 1 calc R U . . .
C48 C 0.8437(5) -0.8071(3) 0.5030(4) 0.0222(15) Uani 1 1 d . . . . .
H48A H 0.786821 -0.835835 0.527643 0.033 Uiso 1 1 calc R U . . .
H48B H 0.849817 -0.767288 0.515022 0.033 Uiso 1 1 calc R U . . .
H48C H 0.835532 -0.787176 0.452014 0.033 Uiso 1 1 calc R U . . .
C49 C 0.9462(5) -0.8862(3) 0.6047(3) 0.0174(14) Uani 1 1 d . . . . .
H49A H 0.889234 -0.915288 0.628711 0.026 Uiso 1 1 calc R U . . .
H49B H 1.005350 -0.916879 0.619525 0.026 Uiso 1 1 calc R U . . .
H49C H 0.951120 -0.846570 0.617068 0.026 Uiso 1 1 calc R U . . .
C50 C 1.0224(5) -0.8098(3) 0.4865(3) 0.0174(14) Uani 1 1 d . . . . .
H50A H 1.027716 -0.769874 0.498393 0.026 Uiso 1 1 calc R U . . .
H50B H 1.081815 -0.840136 0.500646 0.026 Uiso 1 1 calc R U . . .
H50C H 1.013918 -0.790243 0.435652 0.026 Uiso 1 1 calc R U . . .
C51 C 0.9517(6) -0.3758(3) 0.0945(4) 0.0289(17) Uani 1 1 d . . . . .
H51A H 0.899861 -0.354253 0.059821 0.043 Uiso 1 1 calc R U . . .
H51B H 0.946342 -0.356714 0.128689 0.043 Uiso 1 1 calc R U . . .
H51C H 1.015400 -0.363637 0.070467 0.043 Uiso 1 1 calc R U . . .
C52 C 0.9501(6) -0.4864(4) 0.0779(4) 0.0308(18) Uani 1 1 d . . . . .
H52A H 0.898052 -0.464400 0.043522 0.046 Uiso 1 1 calc R U . . .
H52B H 1.013671 -0.473406 0.053803 0.046 Uiso 1 1 calc R U . . .
H52C H 0.944130 -0.539221 0.101310 0.046 Uiso 1 1 calc R U . . .
C53 C 1.0212(6) -0.4921(4) 0.1866(4) 0.0292(17) Uani 1 1 d . . . . .
H53A H 1.084979 -0.479348 0.162719 0.044 Uiso 1 1 calc R U . . .
H53B H 1.015265 -0.473689 0.221291 0.044 Uiso 1 1 calc R U . . .
H53C H 1.015156 -0.544854 0.210508 0.044 Uiso 1 1 calc R U . . .
C54 C 0.8426(5) -0.4786(3) 0.1705(4) 0.0275(17) Uani 1 1 d . . . . .
H54A H 0.790627 -0.456970 0.135880 0.041 Uiso 1 1 calc R U . . .
H54B H 0.836681 -0.531379 0.194391 0.041 Uiso 1 1 calc R U . . .
H54C H 0.836790 -0.460214 0.205175 0.041 Uiso 1 1 calc R U . . .
C55 C 0.2179(7) -0.8557(5) 0.0828(5) 0.057(3) Uani 1 1 d . . . . .
H55A H 0.251256 -0.811863 0.049210 0.086 Uiso 1 1 calc R U . . .
H55B H 0.202829 -0.885232 0.059652 0.086 Uiso 1 1 calc R U . . .
H55C H 0.157209 -0.842045 0.099368 0.086 Uiso 1 1 calc R U . . .
C56 C 0.2365(6) -0.9679(4) 0.1996(5) 0.050(3) Uani 1 1 d . . . . .
H56A H 0.222965 -0.999178 0.178021 0.076 Uiso 1 1 calc R U . . .
H56B H 0.280806 -0.993331 0.239082 0.076 Uiso 1 1 calc R U . . .
H56C H 0.175327 -0.955590 0.216721 0.076 Uiso 1 1 calc R U . . .
C57 C 0.3790(5) -0.9177(4) 0.1179(4) 0.0279(17) Uani 1 1 d . . . . .
H57A H 0.409133 -0.873004 0.082848 0.042 Uiso 1 1 calc R U . . .
H57B H 0.423636 -0.943137 0.157225 0.042 Uiso 1 1 calc R U . . .
H57C H 0.365462 -0.948806 0.096201 0.042 Uiso 1 1 calc R U . . .
C58 C 0.3039(5) -0.8514(4) 0.1798(4) 0.0292(17) Uani 1 1 d . . . . .
H58A H 0.334435 -0.806668 0.145329 0.044 Uiso 1 1 calc R U . . .
H58B H 0.242474 -0.839621 0.197043 0.044 Uiso 1 1 calc R U . . .
H58C H 0.347953 -0.877363 0.219405 0.044 Uiso 1 1 calc R U . . .
C59 C 0.6354(5) -0.4451(4) 0.6448(4) 0.0254(16) Uani 1 1 d . . . . .
H59A H 0.637611 -0.442438 0.687846 0.030 Uiso 1 1 calc R U . . .
C60 C 0.5458(7) -0.4163(5) 0.5347(4) 0.052(2) Uani 1 1 d . . . . .
H60A H 0.485070 -0.390663 0.512904 0.078 Uiso 1 1 calc R U . . .
H60B H 0.601034 -0.392719 0.503056 0.078 Uiso 1 1 calc R U . . .
H60C H 0.542978 -0.466714 0.543348 0.078 Uiso 1 1 calc R U . . .
C61 C 0.4799(6) -0.3747(4) 0.6246(4) 0.0363(19) Uani 1 1 d . . . . .
H61A H 0.429807 -0.355827 0.588304 0.054 Uiso 1 1 calc R U . . .
H61B H 0.450196 -0.408259 0.669743 0.054 Uiso 1 1 calc R U . . .
H61C H 0.508597 -0.334480 0.628994 0.054 Uiso 1 1 calc R U . . .
C62 C 0.5699(6) -0.2020(4) 0.0783(4) 0.0304(17) Uani 1 1 d . . . . .
H62A H 0.564964 -0.248110 0.079810 0.036 Uiso 1 1 calc R U . . .
C63 C 0.4881(6) -0.0970(3) 0.0827(4) 0.0341(19) Uani 1 1 d . . . . .
H63A H 0.421195 -0.080292 0.085276 0.051 Uiso 1 1 calc R U . . .
H63B H 0.524137 -0.102455 0.123842 0.051 Uiso 1 1 calc R U . . .
H63C H 0.520335 -0.061436 0.039660 0.051 Uiso 1 1 calc R U . . .
C64 C 0.3902(5) -0.2021(4) 0.0893(4) 0.0284(16) Uani 1 1 d . . . . .
H64A H 0.338061 -0.169624 0.090842 0.043 Uiso 1 1 calc R U . . .
H64B H 0.380624 -0.211556 0.049042 0.043 Uiso 1 1 calc R U . . .
H64C H 0.388741 -0.247908 0.132934 0.043 Uiso 1 1 calc R U . . .
C65 C 1.2814(6) -0.7161(3) 0.3812(4) 0.0337(19) Uani 1 1 d . . . . .
H65A H 1.335262 -0.731222 0.412012 0.040 Uiso 1 1 calc R U . . .
C66 C 1.2113(7) -0.6851(5) 0.2647(5) 0.060(3) Uani 1 1 d . . . . .
H66A H 1.232861 -0.684441 0.220393 0.089 Uiso 1 1 calc R U . . .
H66B H 1.156509 -0.718045 0.284805 0.089 Uiso 1 1 calc R U . . .
H66C H 1.190428 -0.636181 0.255782 0.089 Uiso 1 1 calc R U . . .
C67 C 1.3890(7) -0.7254(5) 0.2915(5) 0.050(2) Uani 1 1 d . . . . .
H67A H 1.383217 -0.718613 0.243334 0.076 Uiso 1 1 calc R U . . .
H67B H 1.437168 -0.691910 0.292341 0.076 Uiso 1 1 calc R U . . .
H67C H 1.410118 -0.775330 0.322447 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O42 2.287(5) . ?
Er1 O43 2.295(4) . ?
Er1 O52 2.302(4) . ?
Er1 O41 2.331(5) . ?
Er1 O55 2.339(4) . ?
Er1 O59 2.373(4) . ?
Er1 O56 2.405(5) . ?
Er1 O60 2.411(4) . ?
Er1 C15 2.702(6) . ?
Er1 C29 2.749(6) . ?
Si1 O2 1.627(4) . ?
Si1 O3 1.626(4) . ?
Si1 O1 1.629(4) . ?
Si1 O4 1.631(4) . ?
W1 O34 1.709(4) . ?
W1 O33 1.901(4) . ?
W1 O16 1.909(4) . ?
W1 O27 1.923(4) . ?
W1 O6 1.925(4) . ?
W1 O3 2.336(4) . ?
W2 O24 1.710(4) . ?
W2 O22 1.903(4) . ?
W2 O37 1.910(4) . ?
W2 O10 1.920(4) . ?
W2 O19 1.922(4) . ?
W2 O1 2.347(4) . ?
W3 O23 1.707(4) . ?
W3 O13 1.908(4) . ?
W3 O9 1.913(4) . ?
W3 O16 1.918(4) . ?
W3 O37 1.923(4) . ?
W3 O1 2.349(3) . ?
W4 O40 1.711(4) . ?
W4 O15 1.894(4) . ?
W4 O22 1.907(4) . ?
W4 O21 1.912(4) . ?
W4 O33 1.928(4) . ?
W4 O3 2.327(4) . ?
W5 O28 1.709(4) . ?
W5 O6 1.889(4) . ?
W5 O26 1.911(4) . ?
W5 O9 1.910(4) . ?
W5 O36 1.926(4) . ?
W5 O4 2.355(4) . ?
W6 O17 1.700(4) . ?
W6 O27 1.910(4) . ?
W6 O31 1.909(4) . ?
W6 O21 1.915(4) . ?
W6 O7 1.916(4) . ?
W6 O3 2.355(4) . ?
W7 O5 1.707(4) . ?
W7 O7 1.898(4) . ?
W7 O18 1.901(4) . ?
W7 O26 1.929(4) . ?
W7 O20 1.928(4) . ?
W7 O4 2.318(3) . ?
W8 O32 1.708(3) . ?
W8 O31 1.898(4) . ?
W8 O30 1.911(4) . ?
W8 O18 1.912(4) . ?
W8 O14 1.931(4) . ?
W8 O2 2.345(3) . ?
W9 O29 1.710(4) . ?
W9 O11 1.896(4) . ?
W9 O20 1.914(4) . ?
W9 O36 1.915(4) . ?
W9 O25 1.917(4) . ?
W9 O4 2.349(4) . ?
W10 O35 1.718(4) . ?
W10 O14 1.906(4) . ?
W10 O25 1.907(4) . ?
W10 O38 1.922(3) . ?
W10 O39 1.925(4) . ?
W10 O2 2.351(4) . ?
W11 O12 1.708(4) . ?
W11 O10 1.898(3) . ?
W11 O39 1.912(4) . ?
W11 O30 1.918(3) . ?
W11 O15 1.925(4) . ?
W11 O2 2.333(4) . ?
W12 O8 1.700(4) . ?
W12 O38 1.897(3) . ?
W12 O11 1.918(4) . ?
W12 O19 1.919(4) . ?
W12 O13 1.933(4) . ?
W12 O1 2.331(4) . ?
O47A O47B 1.487(19) . ?
O51 C1 1.227(7) . ?
O52 C1 1.290(7) . ?
O53 C8 1.214(7) . ?
O54 C9 1.206(7) . ?
O55 C15 1.256(7) . ?
O56 C15 1.260(7) . ?
O57 C22 1.213(7) . ?
O58 C23 1.204(7) . ?
O59 C29 1.270(7) . ?
O60 C29 1.261(7) . ?
O61 C36 1.228(8) . ?
O62 C37 1.218(8) . ?
O63 C59 1.248(8) . ?
O64 C62 1.238(9) . ?
O65 C65 1.230(9) . ?
N1 C8 1.395(8) . ?
N1 C9 1.408(8) . ?
N1 C4 1.449(7) . ?
N2 C23 1.398(8) . ?
N2 C22 1.414(7) . ?
N2 C20 1.437(7) . ?
N3 C36 1.395(8) . ?
N3 C37 1.400(8) . ?
N3 C34 1.454(7) . ?
N4 C44 1.461(11) . ?
N4 C46 1.469(8) . ?
N4 C45 1.480(11) . ?
N4 C43 1.514(12) . ?
N5 C50 1.481(8) . ?
N5 C47 1.492(7) . ?
N5 C48 1.492(7) . ?
N5 C49 1.498(7) . ?
N6 C53 1.479(8) . ?
N6 C54 1.492(9) . ?
N6 C52 1.504(8) . ?
N6 C51 1.508(7) . ?
N7 C56 1.487(10) . ?
N7 C58 1.489(8) . ?
N7 C57 1.498(8) . ?
N7 C55 1.491(9) . ?
N8 C59 1.305(9) . ?
N8 C61 1.483(9) . ?
N8 C60 1.488(9) . ?
N9 C62 1.326(9) . ?
N9 C64 1.453(9) . ?
N9 C63 1.454(8) . ?
N10 C65 1.326(9) . ?
N10 C67 1.427(10) . ?
N10 C66 1.484(10) . ?
C1 C2 1.502(9) . ?
C2 C7 1.391(8) . ?
C2 C3 1.394(8) . ?
C3 C4 1.373(9) . ?
C4 C5 1.389(8) . ?
C5 C6 1.378(9) . ?
C6 C7 1.404(9) . ?
C8 C12 1.489(8) . ?
C9 C10 1.468(8) . ?
C10 C14 1.383(9) 2_737 ?
C10 C11 1.415(9) . ?
C11 C11 1.401(12) 2_737 ?
C11 C12 1.411(8) . ?
C12 C13 1.384(9) . ?
C13 C14 1.385(9) . ?
C15 C16 1.489(8) . ?
C16 C21 1.385(8) . ?
C16 C17 1.393(8) . ?
C17 C18 1.387(9) . ?
C18 C19 1.374(8) . ?
C19 C20 1.409(8) . ?
C20 C21 1.371(8) . ?
C22 C26 1.474(8) . ?
C23 C24 1.496(8) . ?
C24 C28 1.366(8) 2_636 ?
C24 C25 1.419(7) . ?
C25 C25 1.408(11) 2_636 ?
C25 C26 1.397(8) . ?
C26 C27 1.392(8) . ?
C27 C28 1.394(8) . ?
C29 C30 1.477(9) . ?
C30 C35 1.388(8) . ?
C30 C31 1.397(9) . ?
C31 C32 1.375(10) . ?
C32 C33 1.381(9) . ?
C33 C34 1.379(8) . ?
C34 C35 1.369(9) . ?
C36 C40 1.478(8) . ?
C37 C38 1.466(8) . ?
C38 C42 1.381(9) 2_645 ?
C38 C39 1.406(8) . ?
C39 C39 1.419(11) 2_645 ?
C39 C40 1.416(9) . ?
C40 C41 1.370(9) . ?
C41 C42 1.396(8) . ?

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
_geom_angle_publ_flag
O42 Er1 O43 75.67(16) . . ?
O42 Er1 O52 90.70(16) . . ?
O43 Er1 O52 79.55(14) . . ?
O42 Er1 O41 77.08(17) . . ?
O43 Er1 O41 144.07(17) . . ?
O52 Er1 O41 77.81(16) . . ?
O42 Er1 O55 153.70(15) . . ?
O43 Er1 O55 130.52(15) . . ?
O52 Er1 O55 92.15(15) . . ?
O41 Er1 O55 78.00(16) . . ?
O42 Er1 O59 98.45(18) . . ?
O43 Er1 O59 77.67(15) . . ?
O52 Er1 O59 152.44(15) . . ?
O41 Er1 O59 129.53(16) . . ?
O55 Er1 O59 90.96(16) . . ?
O42 Er1 O56 150.35(14) . . ?
O43 Er1 O56 75.48(14) . . ?
O52 Er1 O56 77.49(15) . . ?
O41 Er1 O56 125.32(16) . . ?
O55 Er1 O56 55.18(14) . . ?
O59 Er1 O56 81.93(16) . . ?
O42 Er1 O60 83.61(16) . . ?
O43 Er1 O60 124.02(14) . . ?
O52 Er1 O60 152.86(14) . . ?
O41 Er1 O60 75.05(16) . . ?
O55 Er1 O60 82.00(15) . . ?
O59 Er1 O60 54.58(15) . . ?
O56 Er1 O60 118.68(16) . . ?
O42 Er1 C15 172.07(18) . . ?
O43 Er1 C15 103.25(17) . . ?
O52 Er1 C15 81.39(17) . . ?
O41 Er1 C15 100.53(18) . . ?
O55 Er1 C15 27.68(16) . . ?
O59 Er1 C15 88.91(18) . . ?
O56 Er1 C15 27.79(15) . . ?
O60 Er1 C15 103.19(17) . . ?
O42 Er1 C29 93.35(18) . . ?
O43 Er1 C29 102.48(16) . . ?
O52 Er1 C29 175.81(17) . . ?
O41 Er1 C29 102.06(17) . . ?
O55 Er1 C29 83.75(17) . . ?
O59 Er1 C29 27.46(16) . . ?
O56 Er1 C29 99.38(18) . . ?
O60 Er1 C29 27.30(16) . . ?
C15 Er1 C29 94.55(19) . . ?
O2 Si1 O3 109.5(2) . . ?
O2 Si1 O1 109.7(2) . . ?
O3 Si1 O1 109.3(2) . . ?
O2 Si1 O4 109.4(2) . . ?
O3 Si1 O4 109.5(2) . . ?
O1 Si1 O4 109.5(2) . . ?
O34 W1 O33 100.70(19) . . ?
O34 W1 O16 101.43(17) . . ?
O33 W1 O16 89.72(17) . . ?
O34 W1 O27 100.26(17) . . ?
O33 W1 O27 88.54(17) . . ?
O16 W1 O27 158.19(16) . . ?
O34 W1 O6 101.22(19) . . ?
O33 W1 O6 158.08(16) . . ?
O16 W1 O6 85.35(16) . . ?
O27 W1 O6 88.20(16) . . ?
O34 W1 O3 171.54(17) . . ?
O33 W1 O3 73.73(15) . . ?
O16 W1 O3 85.09(14) . . ?
O27 W1 O3 73.56(14) . . ?
O6 W1 O3 84.56(15) . . ?
O24 W2 O22 101.5(2) . . ?
O24 W2 O37 100.69(18) . . ?
O22 W2 O37 89.66(17) . . ?
O24 W2 O10 101.78(18) . . ?
O22 W2 O10 85.50(16) . . ?
O37 W2 O10 157.53(17) . . ?
O24 W2 O19 100.79(19) . . ?
O22 W2 O19 157.54(16) . . ?
O37 W2 O19 88.50(17) . . ?
O10 W2 O19 87.69(16) . . ?
O24 W2 O1 171.77(17) . . ?
O22 W2 O1 84.62(16) . . ?
O37 W2 O1 73.68(15) . . ?
O10 W2 O1 84.01(15) . . ?
O19 W2 O1 73.39(15) . . ?
O23 W3 O13 101.11(18) . . ?
O23 W3 O9 102.17(18) . . ?
O13 W3 O9 89.47(17) . . ?
O23 W3 O16 101.67(18) . . ?
O13 W3 O16 157.21(15) . . ?
O9 W3 O16 85.39(17) . . ?
O23 W3 O37 100.12(18) . . ?
O13 W3 O37 88.55(18) . . ?
O9 W3 O37 157.58(15) . . ?
O16 W3 O37 87.84(17) . . ?
O23 W3 O1 171.37(16) . . ?
O13 W3 O1 73.40(15) . . ?
O9 W3 O1 84.65(14) . . ?
O16 W3 O1 84.01(14) . . ?
O37 W3 O1 73.39(14) . . ?
O40 W4 O15 101.50(18) . . ?
O40 W4 O22 100.59(18) . . ?
O15 W4 O22 86.02(16) . . ?
O40 W4 O21 100.77(18) . . ?
O15 W4 O21 90.17(15) . . ?
O22 W4 O21 158.64(17) . . ?
O40 W4 O33 99.88(18) . . ?
O15 W4 O33 158.47(17) . . ?
O22 W4 O33 87.68(16) . . ?
O21 W4 O33 88.24(16) . . ?
O40 W4 O3 171.56(16) . . ?
O15 W4 O3 85.42(15) . . ?
O22 W4 O3 84.56(15) . . ?
O21 W4 O3 74.17(15) . . ?
O33 W4 O3 73.49(15) . . ?
O28 W5 O6 102.44(18) . . ?
O28 W5 O26 100.64(17) . . ?
O6 W5 O26 89.37(16) . . ?
O28 W5 O9 101.57(17) . . ?
O6 W5 O9 86.18(16) . . ?
O26 W5 O9 157.79(16) . . ?
O28 W5 O36 99.94(19) . . ?
O6 W5 O36 157.56(16) . . ?
O26 W5 O36 87.94(16) . . ?
O9 W5 O36 87.94(16) . . ?
O28 W5 O4 170.46(17) . . ?
O6 W5 O4 84.95(15) . . ?
O26 W5 O4 73.16(14) . . ?
O9 W5 O4 84.77(14) . . ?
O36 W5 O4 72.95(15) . . ?
O17 W6 O27 100.79(17) . . ?
O17 W6 O31 102.10(17) . . ?
O27 W6 O31 157.07(15) . . ?
O17 W6 O21 101.02(18) . . ?
O27 W6 O21 88.39(16) . . ?
O31 W6 O21 88.55(16) . . ?
O17 W6 O7 101.95(18) . . ?
O27 W6 O7 88.68(17) . . ?
O31 W6 O7 85.34(17) . . ?
O21 W6 O7 156.99(16) . . ?
O17 W6 O3 171.79(16) . . ?
O27 W6 O3 73.32(14) . . ?
O31 W6 O3 84.03(14) . . ?
O21 W6 O3 73.45(15) . . ?
O7 W6 O3 83.85(15) . . ?
O5 W7 O7 101.37(18) . . ?
O5 W7 O18 101.56(17) . . ?
O7 W7 O18 86.73(17) . . ?
O5 W7 O26 100.21(17) . . ?
O7 W7 O26 87.85(17) . . ?
O18 W7 O26 158.19(15) . . ?
O5 W7 O20 100.03(18) . . ?
O7 W7 O20 158.59(15) . . ?
O18 W7 O20 89.66(16) . . ?
O26 W7 O20 87.73(16) . . ?
O5 W7 O4 171.33(17) . . ?
O7 W7 O4 84.82(15) . . ?
O18 W7 O4 84.73(14) . . ?
O26 W7 O4 73.75(14) . . ?
O20 W7 O4 73.83(14) . . ?
O32 W8 O31 101.54(17) . . ?
O32 W8 O30 101.51(18) . . ?
O31 W8 O30 90.24(17) . . ?
O32 W8 O18 101.54(18) . . ?
O31 W8 O18 85.51(17) . . ?
O30 W8 O18 156.94(15) . . ?
O32 W8 O14 100.30(17) . . ?
O31 W8 O14 157.98(14) . . ?
O30 W8 O14 88.15(18) . . ?
O18 W8 O14 87.41(17) . . ?
O32 W8 O2 171.98(16) . . ?
O31 W8 O2 84.89(14) . . ?
O30 W8 O2 73.44(14) . . ?
O18 W8 O2 83.60(14) . . ?
O14 W8 O2 73.61(14) . . ?
O29 W9 O11 102.12(18) . . ?
O29 W9 O20 100.34(17) . . ?
O11 W9 O20 157.52(18) . . ?
O29 W9 O36 100.32(18) . . ?
O11 W9 O36 89.26(16) . . ?
O20 W9 O36 87.84(15) . . ?
O29 W9 O25 101.84(18) . . ?
O11 W9 O25 85.64(16) . . ?
O20 W9 O25 88.69(15) . . ?
O36 W9 O25 157.84(18) . . ?
O29 W9 O4 170.88(16) . . ?
O11 W9 O4 84.51(15) . . ?
O20 W9 O4 73.31(15) . . ?
O36 W9 O4 73.26(15) . . ?
O25 W9 O4 84.78(15) . . ?
O35 W10 O14 101.14(17) . . ?
O35 W10 O25 100.93(19) . . ?
O14 W10 O25 90.32(16) . . ?
O35 W10 O38 101.45(17) . . ?
O14 W10 O38 157.40(16) . . ?
O25 W10 O38 85.29(16) . . ?
O35 W10 O39 100.32(19) . . ?
O14 W10 O39 88.36(17) . . ?
O25 W10 O39 158.55(16) . . ?
O38 W10 O39 87.75(16) . . ?
O35 W10 O2 172.02(17) . . ?
O14 W10 O2 73.86(14) . . ?
O25 W10 O2 85.48(15) . . ?
O38 W10 O2 83.69(14) . . ?
O39 W10 O2 73.59(15) . . ?
O12 W11 O10 101.31(17) . . ?
O12 W11 O39 100.41(19) . . ?
O10 W11 O39 90.48(16) . . ?
O12 W11 O30 100.65(17) . . ?
O10 W11 O30 157.84(17) . . ?
O39 W11 O30 88.52(17) . . ?
O12 W11 O15 101.34(19) . . ?
O10 W11 O15 85.17(16) . . ?
O39 W11 O15 158.25(17) . . ?
O30 W11 O15 87.60(16) . . ?
O12 W11 O2 172.03(16) . . ?
O10 W11 O2 84.82(15) . . ?
O39 W11 O2 74.25(15) . . ?
O30 W11 O2 73.60(15) . . ?
O15 W11 O2 84.12(15) . . ?
O8 W12 O38 101.14(18) . . ?
O8 W12 O11 100.65(19) . . ?
O38 W12 O11 85.82(16) . . ?
O8 W12 O19 101.07(19) . . ?
O38 W12 O19 90.09(16) . . ?
O11 W12 O19 158.28(17) . . ?
O8 W12 O13 100.22(17) . . ?
O38 W12 O13 158.53(16) . . ?
O11 W12 O13 88.16(16) . . ?
O19 W12 O13 87.91(17) . . ?
O8 W12 O1 171.75(15) . . ?
O38 W12 O1 85.49(15) . . ?
O11 W12 O1 84.61(15) . . ?
O19 W12 O1 73.80(15) . . ?
O13 W12 O1 73.43(15) . . ?
Si1 O1 W12 123.9(2) . . ?
Si1 O1 W2 124.2(2) . . ?
W12 O1 W2 91.43(13) . . ?
Si1 O1 W3 124.9(2) . . ?
W12 O1 W3 91.51(13) . . ?
W2 O1 W3 91.02(12) . . ?
Si1 O2 W11 124.7(2) . . ?
Si1 O2 W8 124.3(2) . . ?
W11 O2 W8 91.25(13) . . ?
Si1 O2 W10 124.5(2) . . ?
W11 O2 W10 91.01(13) . . ?
W8 O2 W10 90.97(12) . . ?
Si1 O3 W4 124.2(2) . . ?
Si1 O3 W1 124.6(2) . . ?
W4 O3 W1 91.42(13) . . ?
Si1 O3 W6 124.46(19) . . ?
W4 O3 W6 90.95(14) . . ?
W1 O3 W6 91.17(13) . . ?
Si1 O4 W7 124.2(2) . . ?
Si1 O4 W9 124.4(2) . . ?
W7 O4 W9 91.66(13) . . ?
Si1 O4 W5 123.83(19) . . ?
W7 O4 W5 91.60(13) . . ?
W9 O4 W5 91.39(14) . . ?
W5 O6 W1 151.5(2) . . ?
W7 O7 W6 151.3(2) . . ?
W5 O9 W3 151.4(2) . . ?
W11 O10 W2 152.3(2) . . ?
W9 O11 W12 151.6(2) . . ?
W3 O13 W12 121.6(2) . . ?
W10 O14 W8 121.54(19) . . ?
W4 O15 W11 151.4(2) . . ?
W1 O16 W3 151.9(2) . . ?
W7 O18 W8 151.2(2) . . ?
W12 O19 W2 121.37(19) . . ?
W9 O20 W7 121.20(19) . . ?
W4 O21 W6 121.4(2) . . ?
W2 O22 W4 151.5(2) . . ?
W10 O25 W9 151.5(2) . . ?
W5 O26 W7 121.5(2) . . ?
W6 O27 W1 121.9(2) . . ?
W8 O30 W11 121.7(2) . . ?
W8 O31 W6 152.8(2) . . ?
W1 O33 W4 121.3(2) . . ?
W9 O36 W5 122.4(2) . . ?
W2 O37 W3 121.87(19) . . ?
W12 O38 W10 151.7(2) . . ?
W11 O39 W10 121.1(2) . . ?
C1 O52 Er1 132.1(4) . . ?
C15 O55 Er1 92.5(3) . . ?
C15 O56 Er1 89.4(4) . . ?
C29 O59 Er1 93.0(4) . . ?
C29 O60 Er1 91.5(4) . . ?
C8 N1 C9 126.4(5) . . ?
C8 N1 C4 118.4(5) . . ?
C9 N1 C4 115.2(5) . . ?
C23 N2 C22 126.0(5) . . ?
C23 N2 C20 117.4(4) . . ?
C22 N2 C20 115.8(5) . . ?
C36 N3 C37 124.9(5) . . ?
C36 N3 C34 117.4(5) . . ?
C37 N3 C34 117.0(5) . . ?
C44 N4 C46 109.1(7) . . ?
C44 N4 C45 114.1(7) . . ?
C46 N4 C45 108.8(6) . . ?
C44 N4 C43 108.1(8) . . ?
C46 N4 C43 106.7(8) . . ?
C45 N4 C43 109.8(8) . . ?
C50 N5 C47 109.9(5) . . ?
C50 N5 C48 108.8(5) . . ?
C47 N5 C48 109.9(5) . . ?
C50 N5 C49 110.7(5) . . ?
C47 N5 C49 108.8(5) . . ?
C48 N5 C49 108.7(5) . . ?
C53 N6 C54 109.2(5) . . ?
C53 N6 C52 110.2(5) . . ?
C54 N6 C52 109.6(5) . . ?
C53 N6 C51 109.7(5) . . ?
C54 N6 C51 110.2(5) . . ?
C52 N6 C51 107.9(5) . . ?
C56 N7 C58 108.5(6) . . ?
C56 N7 C57 109.8(5) . . ?
C58 N7 C57 110.0(5) . . ?
C56 N7 C55 112.4(7) . . ?
C58 N7 C55 107.6(5) . . ?
C57 N7 C55 108.6(6) . . ?
C59 N8 C61 121.3(6) . . ?
C59 N8 C60 122.2(6) . . ?
C61 N8 C60 116.5(6) . . ?
C62 N9 C64 120.9(6) . . ?
C62 N9 C63 120.6(7) . . ?
C64 N9 C63 118.4(6) . . ?
C65 N10 C67 122.3(7) . . ?
C65 N10 C66 119.8(7) . . ?
C67 N10 C66 117.9(7) . . ?
O51 C1 O52 124.2(6) . . ?
O51 C1 C2 119.4(6) . . ?
O52 C1 C2 116.1(5) . . ?
C7 C2 C3 119.6(6) . . ?
C7 C2 C1 121.1(5) . . ?
C3 C2 C1 119.2(5) . . ?
C4 C3 C2 119.4(5) . . ?
C3 C4 C5 122.0(6) . . ?
C3 C4 N1 119.0(5) . . ?
C5 C4 N1 118.9(5) . . ?
C6 C5 C4 118.6(6) . . ?
C5 C6 C7 120.5(5) . . ?
C2 C7 C6 119.8(5) . . ?
O53 C8 N1 121.2(6) . . ?
O53 C8 C12 123.6(6) . . ?
N1 C8 C12 115.2(5) . . ?
O54 C9 N1 120.5(6) . . ?
O54 C9 C10 123.1(6) . . ?
N1 C9 C10 116.4(6) . . ?
C14 C10 C11 119.9(5) 2_737 . ?
C14 C10 C9 120.1(6) 2_737 . ?
C11 C10 C9 120.0(6) . . ?
C11 C11 C12 119.1(7) 2_737 . ?
C11 C11 C10 119.8(7) 2_737 . ?
C12 C11 C10 121.1(5) . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 C8 119.4(6) . . ?
C11 C12 C8 120.4(6) . . ?
C12 C13 C14 120.7(6) . . ?
C10 C14 C13 120.3(6) 2_737 . ?
O56 C15 O55 121.7(6) . . ?
O56 C15 C16 119.9(5) . . ?
O55 C15 C16 118.4(5) . . ?
O56 C15 Er1 62.9(3) . . ?
O55 C15 Er1 59.9(3) . . ?
C16 C15 Er1 167.7(4) . . ?
C21 C16 C17 119.1(6) . . ?
C21 C16 C15 120.2(5) . . ?
C17 C16 C15 120.6(5) . . ?
C18 C17 C16 120.0(6) . . ?
C19 C18 C17 121.1(6) . . ?
C18 C19 C20 118.4(6) . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 N2 119.6(5) . . ?
C19 C20 N2 119.6(5) . . ?
C20 C21 C16 120.6(6) . . ?
O57 C22 N2 119.9(5) . . ?
O57 C22 C26 124.1(5) . . ?
N2 C22 C26 116.0(5) . . ?
O58 C23 N2 120.9(5) . . ?
O58 C23 C24 123.0(6) . . ?
N2 C23 C24 116.1(5) . . ?
C28 C24 C25 121.4(5) 2_636 . ?
C28 C24 C23 119.5(5) 2_636 . ?
C25 C24 C23 119.1(5) . . ?
C25 C25 C26 120.1(6) 2_636 . ?
C25 C25 C24 117.8(7) 2_636 . ?
C26 C25 C24 122.1(5) . . ?
C27 C26 C22 118.8(5) . . ?
C27 C26 C25 120.8(5) . . ?
C22 C26 C25 120.4(5) . . ?
C26 C27 C28 119.4(6) . . ?
C24 C28 C27 120.6(5) 2_636 . ?
O60 C29 O59 120.1(6) . . ?
O60 C29 C30 120.2(5) . . ?
O59 C29 C30 119.7(6) . . ?
O60 C29 Er1 61.2(3) . . ?
O59 C29 Er1 59.5(3) . . ?
C30 C29 Er1 171.8(5) . . ?
C35 C30 C31 118.6(6) . . ?
C35 C30 C29 121.1(5) . . ?
C31 C30 C29 120.3(6) . . ?
C32 C31 C30 120.5(6) . . ?
C31 C32 C33 120.3(6) . . ?
C34 C33 C32 119.1(6) . . ?
C35 C34 C33 121.3(6) . . ?
C35 C34 N3 120.2(5) . . ?
C33 C34 N3 118.4(6) . . ?
C34 C35 C30 120.2(5) . . ?
O61 C36 N3 121.2(6) . . ?
O61 C36 C40 121.3(6) . . ?
N3 C36 C40 117.5(6) . . ?
O62 C37 N3 120.7(5) . . ?
O62 C37 C38 122.5(6) . . ?
N3 C37 C38 116.8(5) . . ?
C42 C38 C37 120.0(6) 2_645 . ?
C42 C38 C39 119.7(5) 2_645 . ?
C37 C38 C39 120.3(6) . . ?
C39 C39 C40 118.3(7) 2_645 . ?
C39 C39 C38 120.3(7) 2_645 . ?
C40 C39 C38 121.5(5) . . ?
C41 C40 C36 120.7(6) . . ?
C41 C40 C39 120.5(6) . . ?
C36 C40 C39 118.8(6) . . ?
C40 C41 C42 120.9(6) . . ?
C38 C42 C41 120.4(6) 2_645 . ?
O63 C59 N8 125.6(6) . . ?
O64 C62 N9 125.0(6) . . ?
O65 C65 N10 123.6(8) . . ?

_refine_diff_density_max         1.427
_refine_diff_density_min         -2.275
_refine_diff_density_rms         0.232

