# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_WCM_MZ28_Tb
_database_code_depnum_ccdc_archive 'CCDC 1951517'
loop_
_audit_author_name
_audit_author_address
'Patricio Hermosilla-Ibanez'
;Universidad de Santiago de Chile
Chile
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C16 H36 N)3 [(C24H16N4)Tb [HPW11O39)](H2O)'
_chemical_formula_sum            'C72 H127 Tb N7 O40 P W11'
_chemical_formula_weight         3942.94


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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.604(2)
_cell_length_b                   15.5757(13)
_cell_length_c                   28.605(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.252(2)
_cell_angle_gamma                90
_cell_volume                     10432.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      4.401
_cell_measurement_theta_max      50.179

_exptl_crystal_description       Polyhedron
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_F_000             7276
_exptl_transmission_factor_min   0.084
_exptl_transmission_factor_max   0.314
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    12.835
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86559
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25719
_reflns_number_gt                15199
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND 3.2k (Brandenburg, 2014)'
_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)+(0.1050P)²+74.9455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23364
_refine_ls_number_parameters     907
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1651
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.012
_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
C101 C 0.5366(9) 0.5944(11) 0.8312(4) 0.080 Uiso 1 1 d D U . . .
H10A H 0.554814 0.647602 0.823689 0.096 Uiso 1 1 calc R U . . .
H10B H 0.497504 0.607273 0.835808 0.096 Uiso 1 1 calc R U . . .
O1 O 0.2681(5) 0.9786(6) 0.5153(3) 0.050(3) Uani 1 1 d . . . . .
O2 O 0.1993(5) 1.0931(6) 0.4682(3) 0.048(3) Uani 1 1 d . . . . .
O3 O 0.2786(5) 1.1281(6) 0.4141(4) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.3048(5) 1.1503(7) 0.5115(4) 0.064(3) Uani 1 1 d . . . . .
O5 O 0.4500(5) 0.9278(8) 0.4908(4) 0.070(3) Uani 1 1 d . . . . .
O6 O 0.1747(4) 1.1068(6) 0.3757(3) 0.045(2) Uani 1 1 d . . . . .
O7 O 0.1096(4) 0.9696(6) 0.3739(3) 0.048(2) Uani 1 1 d . . . . .
O8 O 0.1359(4) 0.9497(6) 0.4655(3) 0.045(2) Uani 1 1 d . . . . .
O9 O 0.1252(4) 0.8823(6) 0.2884(3) 0.043(2) Uani 1 1 d . . . . .
O10 O 0.1017(4) 0.8075(6) 0.4205(4) 0.046(2) Uani 1 1 d . . . . .
O11 O 0.2047(5) 0.6670(6) 0.4054(4) 0.052(3) Uani 1 1 d . . . . .
O12 O 0.1235(4) 0.7164(6) 0.3365(3) 0.045(2) Uani 1 1 d . . . . .
O13 O 0.2063(4) 0.7620(6) 0.2843(3) 0.047(2) Uani 1 1 d . . . . .
O14 O 0.0785(5) 0.8183(7) 0.5125(4) 0.059(3) Uani 1 1 d . . . . .
O15 O 0.1945(5) 0.8593(6) 0.5329(3) 0.048(3) Uani 1 1 d . . . . .
O16 O 0.1667(5) 0.7153(6) 0.4853(3) 0.048(2) Uani 1 1 d . . . . .
O17 O 0.2735(4) 0.7397(6) 0.5237(3) 0.045(2) Uani 1 1 d . . . . .
O18 O 0.2993(5) 0.8685(7) 0.5906(4) 0.066(3) Uani 1 1 d . . . . .
O19 O 0.2095(4) 0.9978(6) 0.3122(3) 0.040(2) Uani 1 1 d . . . . .
O20 O 0.3146(5) 1.0232(6) 0.3497(3) 0.049(3) Uani 1 1 d . . . . .
O21 O 0.4022(4) 0.9407(7) 0.3960(4) 0.056(3) Uani 1 1 d . . . . .
O22 O 0.4017(4) 0.7889(7) 0.4398(4) 0.059(3) Uani 1 1 d . . . . .
O23 O 0.3767(5) 0.7997(7) 0.3475(4) 0.056(3) Uani 1 1 d . . . . .
O24 O 0.2848(4) 0.7027(6) 0.3541(4) 0.051(3) Uani 1 1 d . . . . .
O25 O 0.3099(5) 0.6916(6) 0.4443(4) 0.054(3) Uani 1 1 d . . . . .
O26 O 0.2307(4) 0.9739(6) 0.4115(3) 0.043(2) Uani 1 1 d . . . . .
O27 O 0.2277(4) 0.8315(5) 0.4518(3) 0.037(2) Uani 1 1 d . . . . .
O28 O 0.2054(4) 0.8404(5) 0.3632(3) 0.033(2) Uani 1 1 d . . . . .
O29 O 0.3053(4) 0.8628(6) 0.4030(3) 0.041(2) Uani 1 1 d . . . . .
O30 O 0.3415(5) 0.8640(7) 0.5040(4) 0.058(3) Uani 1 1 d . . . . .
O31 O 0.2426(5) 0.5765(7) 0.4887(4) 0.060(3) Uani 1 1 d . . . . .
O32 O 0.0828(5) 1.1045(7) 0.4317(4) 0.055(3) Uani 1 1 d . . . . .
O33 O 0.2000(5) 0.9107(7) 0.2267(3) 0.054(3) Uani 1 1 d . . . . .
O34 O 0.2858(4) 0.8840(6) 0.3016(3) 0.048(2) Uani 1 1 d . . . . .
O35 O 0.1974(5) 0.5937(6) 0.3144(4) 0.055(3) Uani 1 1 d . . . . .
O36 O 0.3464(4) 1.0109(6) 0.4620(4) 0.049(3) Uani 1 1 d . . . . .
O37 O 0.2510(5) 1.1684(7) 0.3178(4) 0.056(3) Uani 1 1 d . . . . .
O38 O 0.3972(5) 0.9478(8) 0.2985(4) 0.063(3) Uani 1 1 d . . . . .
O39 O 0.3951(5) 0.6355(8) 0.3873(5) 0.077(4) Uani 1 1 d . . . . .
O1W O 0.9694(10) 0.7508(12) 0.5355(10) 0.173(10) Uani 1 1 d . . . . .
W1 W 0.19963(3) 0.69340(4) 0.33841(2) 0.04497(16) Uani 1 1 d . . . . .
W2 W 0.20034(3) 0.88567(4) 0.28437(2) 0.04018(15) Uani 1 1 d . . . . .
W3 W 0.13503(3) 0.82745(4) 0.48053(2) 0.04570(16) Uani 1 1 d . . . . .
W4 W 0.14044(3) 1.04120(4) 0.42307(2) 0.04455(16) Uani 1 1 d . . . . .
W5 W 0.24641(3) 1.08187(4) 0.35412(2) 0.04204(15) Uani 1 1 d . . . . .
W6 W 0.27955(3) 1.07179(4) 0.47340(2) 0.04845(17) Uani 1 1 d . . . . .
W7 W 0.35321(3) 0.91697(4) 0.33781(2) 0.04784(16) Uani 1 1 d . . . . .
W8 W 0.38790(3) 0.90571(4) 0.45771(2) 0.05087(17) Uani 1 1 d . . . . .
W9 W 0.27390(3) 0.86186(4) 0.53270(2) 0.04640(16) Uani 1 1 d . . . . .
W10 W 0.35229(3) 0.72395(4) 0.39381(3) 0.05298(18) Uani 1 1 d . . . . .
W11 W 0.23961(3) 0.67947(4) 0.46813(2) 0.04648(17) Uani 1 1 d . . . . .
Tb1 Tb 0.06939(3) 0.84073(4) 0.34375(2) 0.04038(17) Uani 1 1 d . . . . .
P1 P 0.24178(14) 0.87691(19) 0.40661(11) 0.0297(7) Uani 1 1 d . . . . .
N11 N -0.0107(5) 0.9222(8) 0.3828(4) 0.046(3) Uani 1 1 d . . . . .
N20 N 0.0045(5) 0.9438(8) 0.2902(4) 0.045(3) Uani 1 1 d . . . . .
N31 N -0.0072(7) 0.7272(9) 0.3563(5) 0.075(5) Uani 1 1 d D . . . .
N40 N 0.0232(5) 0.7556(8) 0.2692(5) 0.060(4) Uani 1 1 d D . . . .
N201 N 0.1940(8) 0.3834(10) 0.3998(6) 0.077(5) Uani 1 1 d . U . . .
N301 N 0.3196(6) 0.8584(10) 0.1535(5) 0.129(8) Uani 1 1 d D U . . .
C12 C -0.0165(8) 0.9151(12) 0.4288(6) 0.063(5) Uani 1 1 d . . . . .
H12 H 0.008358 0.879323 0.447574 0.075 Uiso 1 1 calc R U . . .
C13 C -0.0589(8) 0.9598(15) 0.4496(7) 0.077(6) Uani 1 1 d . . . . .
H13 H -0.060586 0.956650 0.481898 0.093 Uiso 1 1 calc R U . . .
C14 C -0.0959(9) 1.0060(13) 0.4221(7) 0.073(5) Uani 1 1 d . U . . .
H14 H -0.125627 1.032459 0.434949 0.087 Uiso 1 1 calc R U . . .
C15 C -0.1304(10) 1.0692(14) 0.3437(8) 0.087(6) Uani 1 1 d . U . . .
H15 H -0.161120 1.095259 0.355432 0.105 Uiso 1 1 calc R U . . .
C16 C -0.1238(10) 1.0821(13) 0.2994(8) 0.080(6) Uani 1 1 d . U . . .
H16 H -0.147985 1.120071 0.281500 0.096 Uiso 1 1 calc R U . . .
C17 C -0.0693(8) 1.0479(12) 0.2318(7) 0.073(6) Uani 1 1 d . . . . .
H17 H -0.093133 1.082870 0.211626 0.088 Uiso 1 1 calc R U . . .
C18 C -0.0236(8) 1.0062(10) 0.2145(6) 0.064(5) Uani 1 1 d . . . . .
H18 H -0.016938 1.011410 0.183326 0.077 Uiso 1 1 calc R U . . .
C19 C 0.0103(7) 0.9576(10) 0.2461(6) 0.052(4) Uani 1 1 d . . . . .
H19 H 0.041249 0.931019 0.234908 0.062 Uiso 1 1 calc R U . . .
C21 C -0.0485(6) 0.9731(9) 0.3561(5) 0.044(3) Uani 1 1 d . . . . .
C22 C -0.0922(8) 1.0165(11) 0.3752(6) 0.059(4) Uani 1 1 d . U . . .
C23 C -0.0799(8) 1.0386(12) 0.2780(7) 0.069(5) Uani 1 1 d . . . . .
C24 C -0.0406(6) 0.9854(9) 0.3074(5) 0.047(4) Uani 1 1 d . . . . .
C32 C -0.0191(9) 0.7111(14) 0.4003(6) 0.087(6) Uani 1 1 d D U . . .
H32 H 0.003617 0.734859 0.425963 0.104 Uiso 1 1 calc R U . . .
C33 C -0.0653(10) 0.6587(16) 0.4075(9) 0.120(9) Uani 1 1 d D U . . .
H33 H -0.073920 0.648625 0.437829 0.144 Uiso 1 1 calc R U . . .
C34 C -0.0985(12) 0.6216(17) 0.3686(7) 0.115(9) Uani 1 1 d D U . . .
H34 H -0.129445 0.587166 0.373249 0.138 Uiso 1 1 calc R U . . .
C35 C -0.1200(10) 0.6004(15) 0.2829(7) 0.102(8) Uani 1 1 d D U . . .
H35 H -0.153041 0.569873 0.286398 0.123 Uiso 1 1 calc R U . . .
C36 C -0.1028(9) 0.6127(14) 0.2386(8) 0.100(7) Uani 1 1 d D U . . .
H36 H -0.122577 0.586474 0.212246 0.120 Uiso 1 1 calc R U . . .
C37 C -0.0371(9) 0.6816(14) 0.1902(7) 0.095(7) Uani 1 1 d D U . . .
H37 H -0.059997 0.661591 0.163594 0.114 Uiso 1 1 calc R U . . .
C38 C 0.0131(8) 0.7258(13) 0.1842(6) 0.083(6) Uani 1 1 d D U . . .
H38 H 0.027373 0.730361 0.155458 0.100 Uiso 1 1 calc R U . . .
C39 C 0.0395(9) 0.7625(13) 0.2262(5) 0.078(6) Uani 1 1 d D U . . .
H39 H 0.072014 0.795253 0.223873 0.094 Uiso 1 1 calc R U . . .
C41 C -0.0402(7) 0.6931(11) 0.3185(5) 0.066(5) Uani 1 1 d D U . . .
C42 C -0.0855(9) 0.6357(15) 0.3228(7) 0.106(8) Uani 1 1 d D U . . .
C43 C -0.0544(8) 0.6661(13) 0.2341(6) 0.085(6) Uani 1 1 d D U . . .
C44 C -0.0244(6) 0.7078(10) 0.2729(5) 0.059(4) Uani 1 1 d D U . . .
N101 N 0.5671(7) 0.5582(11) 0.8751(5) 0.080 Uiso 1 1 d D U . . .
C111 C 0.5596(8) 0.6018(9) 0.9229(7) 0.080 Uiso 1 1 d D U . . .
H11A H 0.524310 0.581855 0.933320 0.096 Uiso 1 1 calc R U . . .
H11B H 0.590818 0.584429 0.946392 0.096 Uiso 1 1 calc R U . . .
C112 C 0.5584(10) 0.6997(8) 0.9197(7) 0.080 Uiso 1 1 d D U . . .
H11C H 0.525761 0.718514 0.898051 0.096 Uiso 1 1 calc R U . . .
H11D H 0.592880 0.720817 0.908486 0.096 Uiso 1 1 calc R U . . .
C113 C 0.5539(9) 0.7343(10) 0.9702(7) 0.080 Uiso 1 1 d D U . . .
H11E H 0.588685 0.725350 0.991638 0.096 Uiso 1 1 calc R U . . .
H11F H 0.521434 0.710992 0.983606 0.096 Uiso 1 1 calc R U . . .
C114 C 0.5452(9) 0.8297(8) 0.9549(6) 0.080 Uiso 1 1 d D U . . .
H11G H 0.544372 0.834035 0.921382 0.120 Uiso 1 1 calc R U . . .
H11H H 0.576177 0.863667 0.970141 0.120 Uiso 1 1 calc R U . . .
H11I H 0.509820 0.850344 0.963877 0.120 Uiso 1 1 calc R U . . .
C121 C 0.6366(6) 0.5703(10) 0.8728(7) 0.080 Uiso 1 1 d D U . . .
H12A H 0.650441 0.544739 0.903029 0.096 Uiso 1 1 calc R U . . .
H12B H 0.641405 0.525114 0.850340 0.096 Uiso 1 1 calc R U . . .
C122 C 0.6898(5) 0.6235(9) 0.8662(7) 0.080 Uiso 1 1 d D U . . .
H12C H 0.683485 0.678634 0.880365 0.096 Uiso 1 1 calc R U . . .
H12D H 0.686771 0.633875 0.832512 0.096 Uiso 1 1 calc R U . . .
C123 C 0.7540(6) 0.6038(11) 0.8812(7) 0.080 Uiso 1 1 d D U . . .
H12E H 0.778599 0.650959 0.874612 0.096 Uiso 1 1 calc R U . . .
H12F H 0.761948 0.586980 0.914015 0.096 Uiso 1 1 calc R U . . .
C131 C 0.5671(6) 0.4602(11) 0.8923(7) 0.080 Uiso 1 1 d D U . . .
H13A H 0.588420 0.424185 0.873052 0.096 Uiso 1 1 calc R U . . .
H13B H 0.583661 0.455180 0.924951 0.096 Uiso 1 1 calc R U . . .
C132 C 0.5044(6) 0.4351(9) 0.8863(8) 0.080 Uiso 1 1 d D U . . .
H13C H 0.486708 0.450712 0.855053 0.096 Uiso 1 1 calc R U . . .
H13D H 0.484868 0.465402 0.909216 0.096 Uiso 1 1 calc R U . . .
C133 C 0.4994(6) 0.3371(9) 0.8936(8) 0.080 Uiso 1 1 d D U . . .
H13E H 0.520656 0.319810 0.923324 0.096 Uiso 1 1 calc R U . . .
H13F H 0.514248 0.306079 0.868312 0.096 Uiso 1 1 calc R U . . .
C201 C 0.1561(9) 0.4538(13) 0.4064(8) 0.080 Uiso 1 1 d . U . . .
H20A H 0.158351 0.494598 0.381106 0.096 Uiso 1 1 calc R U . . .
H20B H 0.170497 0.482392 0.435634 0.096 Uiso 1 1 calc R U . . .
C202 C 0.0922(9) 0.4324(13) 0.4081(8) 0.080 Uiso 1 1 d . U . . .
H20C H 0.089094 0.387407 0.431063 0.096 Uiso 1 1 calc R U . . .
H20D H 0.075439 0.411309 0.377514 0.096 Uiso 1 1 calc R U . . .
C203 C 0.0586(9) 0.5134(13) 0.4215(6) 0.080 Uiso 1 1 d D U . . .
H20E H 0.068636 0.561715 0.402760 0.096 Uiso 1 1 calc R U . . .
H20F H 0.018014 0.502955 0.413585 0.096 Uiso 1 1 calc R U . . .
C204 C 0.0707(9) 0.5372(13) 0.4739(6) 0.080 Uiso 1 1 d D U . . .
H20G H 0.050112 0.498979 0.491995 0.120 Uiso 1 1 calc R U . . .
H20H H 0.058546 0.595160 0.478277 0.120 Uiso 1 1 calc R U . . .
H20I H 0.110852 0.532340 0.484128 0.120 Uiso 1 1 calc R U . . .
C211 C 0.1775(10) 0.3318(13) 0.3546(7) 0.080 Uiso 1 1 d . U . . .
H21A H 0.201580 0.281306 0.355391 0.096 Uiso 1 1 calc R U . . .
H21B H 0.138334 0.312380 0.354007 0.096 Uiso 1 1 calc R U . . .
C212 C 0.1822(9) 0.3783(12) 0.3116(6) 0.080 Uiso 1 1 d D U . . .
H21C H 0.222090 0.389280 0.308760 0.096 Uiso 1 1 calc R U . . .
H21D H 0.162695 0.433034 0.312078 0.096 Uiso 1 1 calc R U . . .
C213 C 0.1553(9) 0.3246(13) 0.2695(5) 0.080 Uiso 1 1 d D U . . .
H21E H 0.163605 0.264873 0.277157 0.096 Uiso 1 1 calc R U . . .
H21F H 0.114273 0.331481 0.267640 0.096 Uiso 1 1 calc R U . . .
C214 C 0.1715(9) 0.3404(13) 0.2200(6) 0.080 Uiso 1 1 d D U . . .
H21G H 0.180169 0.400101 0.216524 0.120 Uiso 1 1 calc R U . . .
H21H H 0.140195 0.324471 0.196968 0.120 Uiso 1 1 calc R U . . .
H21I H 0.204423 0.306499 0.215641 0.120 Uiso 1 1 calc R U . . .
C221 C 0.2525(9) 0.4247(13) 0.3979(8) 0.080 Uiso 1 1 d . U . . .
H22A H 0.250188 0.461914 0.370504 0.096 Uiso 1 1 calc R U . . .
H22B H 0.261697 0.460322 0.425627 0.096 Uiso 1 1 calc R U . . .
C222 C 0.2986(7) 0.3630(13) 0.3955(8) 0.080 Uiso 1 1 d D U . . .
H22C H 0.291967 0.332345 0.365840 0.096 Uiso 1 1 calc R U . . .
H22D H 0.297983 0.321352 0.420692 0.096 Uiso 1 1 calc R U . . .
C223 C 0.3583(8) 0.4050(13) 0.3999(6) 0.080 Uiso 1 1 d D U . . .
H22E H 0.361285 0.453873 0.421056 0.096 Uiso 1 1 calc R U . . .
H22F H 0.388533 0.364282 0.409836 0.096 Uiso 1 1 calc R U . . .
C224 C 0.3583(9) 0.4323(13) 0.3482(6) 0.080 Uiso 1 1 d D U . . .
H22G H 0.356828 0.382193 0.328583 0.120 Uiso 1 1 calc R U . . .
H22H H 0.392458 0.464090 0.345110 0.120 Uiso 1 1 calc R U . . .
H22I H 0.325555 0.467705 0.338747 0.120 Uiso 1 1 calc R U . . .
C231 C 0.1952(10) 0.3193(13) 0.4430(7) 0.080 Uiso 1 1 d . U . . .
H23A H 0.156683 0.299214 0.444924 0.096 Uiso 1 1 calc R U . . .
H23B H 0.218224 0.269740 0.437162 0.096 Uiso 1 1 calc R U . . .
C232 C 0.2179(9) 0.3566(12) 0.4883(6) 0.080 Uiso 1 1 d D U . . .
H23C H 0.202640 0.413921 0.491082 0.096 Uiso 1 1 calc R U . . .
H23D H 0.259158 0.360490 0.490756 0.096 Uiso 1 1 calc R U . . .
C234 C 0.2325(9) 0.3376(13) 0.5733(6) 0.080 Uiso 1 1 d D U . . .
H23E H 0.271697 0.319486 0.576666 0.120 Uiso 1 1 calc R U . . .
H23F H 0.215021 0.318314 0.599928 0.120 Uiso 1 1 calc R U . . .
H23G H 0.230743 0.399090 0.571510 0.120 Uiso 1 1 calc R U . . .
C301 C 0.3234(9) 0.9345(8) 0.1860(7) 0.080 Uiso 1 1 d D U . . .
H30A H 0.359397 0.927989 0.206240 0.096 Uiso 1 1 calc R U . . .
H30B H 0.293733 0.925894 0.206109 0.096 Uiso 1 1 calc R U . . .
C302 C 0.3201(10) 1.0291(9) 0.1724(6) 0.080 Uiso 1 1 d D U . . .
H30C H 0.284746 1.042174 0.152482 0.096 Uiso 1 1 calc R U . . .
H30D H 0.352166 1.046108 0.156380 0.096 Uiso 1 1 calc R U . . .
C303 C 0.3223(10) 1.0727(10) 0.2211(6) 0.080 Uiso 1 1 d D U . . .
H30E H 0.295616 1.046467 0.239915 0.096 Uiso 1 1 calc R U . . .
H30F H 0.360431 1.070633 0.238222 0.096 Uiso 1 1 calc R U . . .
C304 C 0.3047(9) 1.1652(10) 0.2072(7) 0.080 Uiso 1 1 d D U . . .
H30G H 0.319802 1.180382 0.178660 0.120 Uiso 1 1 calc R U . . .
H30H H 0.319515 1.203690 0.231944 0.120 Uiso 1 1 calc R U . . .
H30I H 0.263801 1.169222 0.202240 0.120 Uiso 1 1 calc R U . . .
C311 C 0.3358(6) 0.8875(12) 0.1064(5) 0.080 Uiso 1 1 d D U . . .
H31A H 0.314058 0.939386 0.098379 0.096 Uiso 1 1 calc R U . . .
H31B H 0.320736 0.844339 0.083755 0.096 Uiso 1 1 calc R U . . .
C312 C 0.3971(7) 0.9065(13) 0.0957(5) 0.080 Uiso 1 1 d D U . . .
H31C H 0.406078 0.966737 0.101236 0.096 Uiso 1 1 calc R U . . .
H31D H 0.424416 0.872457 0.116007 0.096 Uiso 1 1 calc R U . . .
C313 C 0.4004(7) 0.8839(11) 0.0437(5) 0.080 Uiso 1 1 d D U . . .
H31E H 0.409551 0.823558 0.040897 0.096 Uiso 1 1 calc R U . . .
H31F H 0.363833 0.894666 0.025085 0.096 Uiso 1 1 calc R U . . .
C321 C 0.2571(6) 0.8335(12) 0.1402(6) 0.080 Uiso 1 1 d D U . . .
H32A H 0.242937 0.818440 0.169530 0.096 Uiso 1 1 calc R U . . .
H32B H 0.257458 0.780770 0.122250 0.096 Uiso 1 1 calc R U . . .
C322 C 0.2106(6) 0.8905(10) 0.1130(7) 0.080 Uiso 1 1 d D U . . .
H32C H 0.202410 0.941669 0.130371 0.096 Uiso 1 1 calc R U . . .
H32D H 0.218999 0.905789 0.081773 0.096 Uiso 1 1 calc R U . . .
C323 C 0.1636(7) 0.8217(11) 0.1123(7) 0.080 Uiso 1 1 d D U . . .
H32E H 0.169432 0.776912 0.089881 0.096 Uiso 1 1 calc R U . . .
H32F H 0.164217 0.795983 0.143253 0.096 Uiso 1 1 calc R U . . .
C324 C 0.1068(7) 0.8670(13) 0.0980(7) 0.080 Uiso 1 1 d D U . . .
H32G H 0.090819 0.884664 0.125695 0.120 Uiso 1 1 calc R U . . .
H32H H 0.080861 0.828304 0.079989 0.120 Uiso 1 1 calc R U . . .
H32I H 0.112799 0.916438 0.079195 0.120 Uiso 1 1 calc R U . . .
C331 C 0.3596(8) 0.7870(9) 0.1734(5) 0.080 Uiso 1 1 d D U . . .
H33A H 0.396511 0.810464 0.185920 0.096 Uiso 1 1 calc R U . . .
H33B H 0.365177 0.745752 0.148982 0.096 Uiso 1 1 calc R U . . .
C332 C 0.3314(7) 0.7440(9) 0.2126(5) 0.080 Uiso 1 1 d D U . . .
H33C H 0.293013 0.730727 0.198155 0.096 Uiso 1 1 calc R U . . .
H33D H 0.327349 0.789577 0.234976 0.096 Uiso 1 1 calc R U . . .
C333 C 0.3498(8) 0.6650(9) 0.2432(6) 0.080 Uiso 1 1 d D U . . .
H33E H 0.348466 0.677839 0.276260 0.096 Uiso 1 1 calc R U . . .
H33F H 0.388409 0.648106 0.239157 0.096 Uiso 1 1 calc R U . . .
C334 C 0.3071(8) 0.5921(9) 0.2267(7) 0.080 Uiso 1 1 d D U . . .
H33G H 0.270555 0.616448 0.215595 0.120 Uiso 1 1 calc R U . . .
H33H H 0.303449 0.554189 0.252625 0.120 Uiso 1 1 calc R U . . .
H33I H 0.321021 0.560458 0.201682 0.120 Uiso 1 1 calc R U . . .
C233 C 0.2004(9) 0.2986(12) 0.5276(5) 0.080 Uiso 1 1 d D U . . .
H23H H 0.212056 0.239708 0.523462 0.096 Uiso 1 1 calc R U . . .
H23I H 0.159415 0.300224 0.528248 0.096 Uiso 1 1 calc R U . . .
C134 C 0.4345(7) 0.3183(11) 0.8933(7) 0.080 Uiso 1 1 d D U . . .
H13G H 0.419662 0.353704 0.916399 0.120 Uiso 1 1 calc R U . . .
H13H H 0.429316 0.258907 0.900771 0.120 Uiso 1 1 calc R U . . .
H13I H 0.414632 0.330587 0.862695 0.120 Uiso 1 1 calc R U . . .
C103 C 0.5145(9) 0.5876(9) 0.7454(6) 0.080 Uiso 1 1 d D U . . .
H10C H 0.531791 0.561252 0.719985 0.096 Uiso 1 1 calc R U . . .
H10D H 0.474225 0.573252 0.739361 0.096 Uiso 1 1 calc R U . . .
C104 C 0.5160(9) 0.6855(9) 0.7342(5) 0.080 Uiso 1 1 d D U . . .
H10E H 0.501476 0.717281 0.758835 0.120 Uiso 1 1 calc R U . . .
H10F H 0.492793 0.696645 0.704764 0.120 Uiso 1 1 calc R U . . .
H10G H 0.554610 0.702676 0.731991 0.120 Uiso 1 1 calc R U . . .
C102 C 0.5367(9) 0.5310(8) 0.7895(5) 0.080 Uiso 1 1 d D U . . .
H10H H 0.511416 0.482849 0.792667 0.096 Uiso 1 1 calc R U . . .
H10I H 0.574874 0.509542 0.787349 0.096 Uiso 1 1 calc R U . . .
C124 C 0.7568(6) 0.5275(11) 0.8471(7) 0.080 Uiso 1 1 d D U . . .
H12G H 0.719071 0.514648 0.832008 0.120 Uiso 1 1 calc R U . . .
H12H H 0.772165 0.478226 0.864396 0.120 Uiso 1 1 calc R U . . .
H12I H 0.780852 0.542322 0.823649 0.120 Uiso 1 1 calc R U . . .
C314 C 0.4467(8) 0.9391(12) 0.0254(6) 0.080 Uiso 1 1 d D U . . .
H31G H 0.457165 0.985084 0.047180 0.120 Uiso 1 1 calc R U . . .
H31H H 0.432353 0.962492 -0.004798 0.120 Uiso 1 1 calc R U . . .
H31I H 0.479665 0.904320 0.022498 0.120 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
C101 N101 1.478(9) . ?
C101 C102 1.548(10) . ?
O1 W9 1.886(10) . ?
O1 W6 1.923(10) . ?
O2 W6 1.909(11) . ?
O2 W4 1.950(10) . ?
O3 W6 1.908(11) . ?
O3 W5 1.925(11) . ?
O4 W6 1.695(11) . ?
O5 W8 1.677(11) . ?
O6 W5 1.913(10) . ?
O6 W4 1.952(10) . ?
O7 W4 1.869(9) . ?
O7 Tb1 2.339(10) . ?
O8 W4 1.884(9) . ?
O8 W3 1.952(9) . ?
O9 W2 1.794(10) . ?
O9 Tb1 2.277(10) . ?
O10 W3 1.824(10) . ?
O10 Tb1 2.290(10) . ?
O11 W11 1.888(10) . ?
O11 W1 1.948(10) . ?
O12 W1 1.825(10) . ?
O12 Tb1 2.344(9) . ?
O13 W1 1.904(10) . ?
O13 W2 1.931(10) . ?
O14 W3 1.716(11) . ?
O15 W9 1.876(11) . ?
O15 W3 1.982(10) . ?
O16 W3 1.898(10) . ?
O16 W11 1.932(11) . ?
O17 W9 1.921(10) . ?
O17 W11 1.929(9) . ?
O18 W9 1.693(11) . ?
O19 W5 1.911(9) . ?
O19 W2 1.920(8) . ?
O20 W5 1.869(11) . ?
O20 W7 1.940(10) . ?
O21 W8 1.917(12) . ?
O21 W7 1.939(11) . ?
O22 W8 1.928(11) . ?
O22 W10 1.931(11) . ?
O23 W10 1.917(12) . ?
O23 W7 1.919(10) . ?
O24 W10 1.867(10) . ?
O24 W1 2.008(10) . ?
O25 W11 1.880(12) . ?
O25 W10 1.926(12) . ?
O26 P1 1.542(9) . ?
O26 W5 2.412(9) . ?
O26 W4 2.435(10) . ?
O26 W6 2.505(9) . ?
O27 P1 1.546(9) . ?
O27 W11 2.424(8) . ?
O27 W3 2.432(9) . ?
O27 W9 2.477(9) . ?
O28 P1 1.527(8) . ?
O28 W2 2.352(8) . ?
O28 W1 2.397(8) . ?
O29 P1 1.532(10) . ?
O29 W8 2.434(9) . ?
O29 W7 2.448(10) . ?
O29 W10 2.460(9) . ?
O30 W9 1.884(12) . ?
O30 W8 1.935(12) . ?
O31 W11 1.707(10) . ?
O32 W4 1.723(11) . ?
O33 W2 1.695(10) . ?
O34 W7 1.856(10) . ?
O34 W2 2.017(10) . ?
O35 W1 1.696(10) . ?
O36 W6 1.905(10) . ?
O36 W8 1.920(10) . ?
O37 W5 1.713(10) . ?
O38 W7 1.694(11) . ?
O39 W10 1.731(11) . ?
Tb1 N31 2.585(14) . ?
Tb1 N20 2.585(11) . ?
Tb1 N40 2.627(13) . ?
Tb1 N11 2.638(12) . ?
N11 C12 1.35(2) . ?
N11 C21 1.355(18) . ?
N20 C19 1.304(19) . ?
N20 C24 1.386(19) . ?
N31 C32 1.347(9) . ?
N31 C41 1.358(9) . ?
N40 C39 1.341(9) . ?
N40 C44 1.362(9) . ?
N201 C201 1.44(2) . ?
N201 C211 1.53(2) . ?
N201 C221 1.53(3) . ?
N201 C231 1.59(2) . ?
N301 C301 1.502(9) . ?
N301 C311 1.515(9) . ?
N301 C331 1.522(9) . ?
N301 C321 1.527(9) . ?
C12 C13 1.41(2) . ?
C13 C14 1.31(3) . ?
C14 C22 1.36(2) . ?
C15 C16 1.31(3) . ?
C15 C22 1.45(3) . ?
C16 C23 1.44(3) . ?
C17 C23 1.38(3) . ?
C17 C18 1.40(3) . ?
C18 C19 1.36(2) . ?
C21 C22 1.40(2) . ?
C21 C24 1.44(2) . ?
C23 C24 1.43(2) . ?
C32 C33 1.398(10) . ?
C33 C34 1.403(10) . ?
C34 C42 1.399(10) . ?
C35 C36 1.390(10) . ?
C35 C42 1.425(10) . ?
C36 C43 1.433(10) . ?
C37 C43 1.387(10) . ?
C37 C38 1.400(10) . ?
C38 C39 1.403(10) . ?
C41 C42 1.411(10) . ?
C41 C44 1.421(9) . ?
C43 C44 1.399(9) . ?
N101 C111 1.56(2) . ?
N101 C131 1.60(2) . ?
N101 C121 1.66(2) . ?
C111 C112 1.529(9) . ?
C112 C113 1.56(2) . ?
C113 C114 1.555(9) . ?
C121 C122 1.536(9) . ?
C122 C123 1.552(7) . ?
C123 C124 1.544(9) . ?
C131 C132 1.518(9) . ?
C132 C133 1.547(9) . ?
C133 C134 1.558(9) . ?
C201 C202 1.55(3) . ?
C202 C203 1.56(3) . ?
C203 C204 1.535(10) . ?
C211 C212 1.44(3) . ?
C212 C213 1.535(10) . ?
C213 C214 1.532(9) . ?
C221 C222 1.46(3) . ?
C222 C223 1.544(10) . ?
C223 C224 1.537(9) . ?
C231 C232 1.46(3) . ?
C232 C233 1.539(10) . ?
C234 C233 1.548(10) . ?
C301 C302 1.525(9) . ?
C302 C303 1.544(10) . ?
C303 C304 1.537(10) . ?
C311 C312 1.545(9) . ?
C312 C313 1.540(9) . ?
C313 C314 1.533(9) . ?
C321 C322 1.544(9) . ?
C322 C323 1.540(10) . ?
C323 C324 1.525(10) . ?
C331 C332 1.528(9) . ?
C332 C333 1.541(9) . ?
C333 C334 1.551(9) . ?
C103 C104 1.559(9) . ?
C103 C102 1.573(9) . ?

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
N101 C101 C102 111.3(13) . . ?
W9 O1 W6 151.8(6) . . ?
W6 O2 W4 126.6(5) . . ?
W6 O3 W5 125.5(5) . . ?
W5 O6 W4 125.4(5) . . ?
W4 O7 Tb1 153.0(5) . . ?
W4 O8 W3 151.9(6) . . ?
W2 O9 Tb1 135.8(5) . . ?
W3 O10 Tb1 156.4(5) . . ?
W11 O11 W1 151.5(6) . . ?
W1 O12 Tb1 134.8(5) . . ?
W1 O13 W2 123.1(5) . . ?
W9 O15 W3 128.0(5) . . ?
W3 O16 W11 127.0(5) . . ?
W9 O17 W11 125.9(5) . . ?
W5 O19 W2 154.4(6) . . ?
W5 O20 W7 148.9(6) . . ?
W8 O21 W7 125.5(6) . . ?
W8 O22 W10 124.6(5) . . ?
W10 O23 W7 125.4(6) . . ?
W10 O24 W1 154.4(6) . . ?
W11 O25 W10 149.8(6) . . ?
P1 O26 W5 125.4(5) . . ?
P1 O26 W4 126.5(6) . . ?
W5 O26 W4 90.2(3) . . ?
P1 O26 W6 126.4(5) . . ?
W5 O26 W6 87.7(3) . . ?
W4 O26 W6 88.5(3) . . ?
P1 O27 W11 125.1(5) . . ?
P1 O27 W3 126.3(5) . . ?
W11 O27 W3 89.8(3) . . ?
P1 O27 W9 125.3(5) . . ?
W11 O27 W9 88.8(3) . . ?
W3 O27 W9 89.9(3) . . ?
P1 O28 W2 128.6(5) . . ?
P1 O28 W1 127.0(5) . . ?
W2 O28 W1 90.5(3) . . ?
P1 O29 W8 128.9(5) . . ?
P1 O29 W7 123.5(5) . . ?
W8 O29 W7 89.2(3) . . ?
P1 O29 W10 126.2(5) . . ?
W8 O29 W10 88.6(3) . . ?
W7 O29 W10 87.9(3) . . ?
W9 O30 W8 152.7(6) . . ?
W7 O34 W2 153.3(5) . . ?
W6 O36 W8 151.1(6) . . ?
O35 W1 O12 100.8(5) . . ?
O35 W1 O13 100.7(5) . . ?
O12 W1 O13 92.7(4) . . ?
O35 W1 O11 101.5(5) . . ?
O12 W1 O11 90.5(5) . . ?
O13 W1 O11 156.5(4) . . ?
O35 W1 O24 97.8(5) . . ?
O12 W1 O24 161.1(4) . . ?
O13 W1 O24 87.6(4) . . ?
O11 W1 O24 82.0(5) . . ?
O35 W1 O28 173.0(4) . . ?
O12 W1 O28 80.8(4) . . ?
O13 W1 O28 72.4(3) . . ?
O11 W1 O28 85.2(3) . . ?
O24 W1 O28 81.2(3) . . ?
O33 W2 O9 100.7(5) . . ?
O33 W2 O19 100.4(5) . . ?
O9 W2 O19 93.4(4) . . ?
O33 W2 O13 102.7(5) . . ?
O9 W2 O13 92.5(4) . . ?
O19 W2 O13 154.6(4) . . ?
O33 W2 O34 97.1(5) . . ?
O9 W2 O34 162.1(4) . . ?
O19 W2 O34 81.6(4) . . ?
O13 W2 O34 85.2(4) . . ?
O33 W2 O28 175.1(4) . . ?
O9 W2 O28 82.0(4) . . ?
O19 W2 O28 83.4(3) . . ?
O13 W2 O28 73.0(3) . . ?
O34 W2 O28 80.4(4) . . ?
O14 W3 O10 102.4(5) . . ?
O14 W3 O16 102.1(5) . . ?
O10 W3 O16 91.8(4) . . ?
O14 W3 O8 103.2(5) . . ?
O10 W3 O8 88.5(4) . . ?
O16 W3 O8 154.0(4) . . ?
O14 W3 O15 98.1(5) . . ?
O10 W3 O15 159.2(4) . . ?
O16 W3 O15 86.6(4) . . ?
O8 W3 O15 84.0(4) . . ?
O14 W3 O27 167.2(4) . . ?
O10 W3 O27 89.2(4) . . ?
O16 W3 O27 71.7(4) . . ?
O8 W3 O27 82.3(4) . . ?
O15 W3 O27 70.6(4) . . ?
O32 W4 O7 102.1(5) . . ?
O32 W4 O8 103.3(5) . . ?
O7 W4 O8 89.2(4) . . ?
O32 W4 O2 100.3(5) . . ?
O7 W4 O2 157.4(4) . . ?
O8 W4 O2 88.9(4) . . ?
O32 W4 O6 101.8(4) . . ?
O7 W4 O6 86.9(4) . . ?
O8 W4 O6 154.9(4) . . ?
O2 W4 O6 85.4(4) . . ?
O32 W4 O26 170.5(4) . . ?
O7 W4 O26 84.5(4) . . ?
O8 W4 O26 83.3(4) . . ?
O2 W4 O26 72.9(4) . . ?
O6 W4 O26 71.6(3) . . ?
O37 W5 O20 102.9(5) . . ?
O37 W5 O19 102.5(5) . . ?
O20 W5 O19 87.2(4) . . ?
O37 W5 O6 99.3(5) . . ?
O20 W5 O6 157.7(4) . . ?
O19 W5 O6 89.4(4) . . ?
O37 W5 O3 101.5(5) . . ?
O20 W5 O3 89.8(4) . . ?
O19 W5 O3 155.9(4) . . ?
O6 W5 O3 84.3(4) . . ?
O37 W5 O26 171.2(4) . . ?
O20 W5 O26 85.0(4) . . ?
O19 W5 O26 81.5(4) . . ?
O6 W5 O26 72.8(4) . . ?
O3 W5 O26 74.4(4) . . ?
O4 W6 O36 103.8(5) . . ?
O4 W6 O3 101.8(5) . . ?
O36 W6 O3 89.6(4) . . ?
O4 W6 O2 100.9(5) . . ?
O36 W6 O2 155.3(4) . . ?
O3 W6 O2 87.2(4) . . ?
O4 W6 O1 102.1(5) . . ?
O36 W6 O1 85.2(4) . . ?
O3 W6 O1 156.1(4) . . ?
O2 W6 O1 87.9(4) . . ?
O4 W6 O26 170.6(5) . . ?
O36 W6 O26 83.9(4) . . ?
O3 W6 O26 72.4(4) . . ?
O2 W6 O26 71.8(4) . . ?
O1 W6 O26 83.8(4) . . ?
O38 W7 O34 105.2(5) . . ?
O38 W7 O23 100.1(5) . . ?
O34 W7 O23 91.6(4) . . ?
O38 W7 O21 99.6(5) . . ?
O34 W7 O21 155.1(5) . . ?
O23 W7 O21 85.9(4) . . ?
O38 W7 O20 102.5(5) . . ?
O34 W7 O20 86.9(4) . . ?
O23 W7 O20 157.0(5) . . ?
O21 W7 O20 85.9(4) . . ?
O38 W7 O29 169.7(4) . . ?
O34 W7 O29 83.3(4) . . ?
O23 W7 O29 73.5(4) . . ?
O21 W7 O29 72.2(4) . . ?
O20 W7 O29 83.6(4) . . ?
O5 W8 O21 102.7(6) . . ?
O5 W8 O36 101.8(5) . . ?
O21 W8 O36 88.0(5) . . ?
O5 W8 O22 100.3(5) . . ?
O21 W8 O22 88.2(5) . . ?
O36 W8 O22 157.8(4) . . ?
O5 W8 O30 102.3(6) . . ?
O21 W8 O30 155.0(4) . . ?
O36 W8 O30 84.6(4) . . ?
O22 W8 O30 89.7(5) . . ?
O5 W8 O29 172.4(5) . . ?
O21 W8 O29 72.9(4) . . ?
O36 W8 O29 84.4(4) . . ?
O22 W8 O29 73.7(4) . . ?
O30 W8 O29 82.6(4) . . ?
O18 W9 O15 103.2(5) . . ?
O18 W9 O30 102.2(6) . . ?
O15 W9 O30 154.6(4) . . ?
O18 W9 O1 101.8(5) . . ?
O15 W9 O1 88.9(4) . . ?
O30 W9 O1 84.6(5) . . ?
O18 W9 O17 100.8(5) . . ?
O15 W9 O17 89.5(4) . . ?
O30 W9 O17 87.1(4) . . ?
O1 W9 O17 157.1(4) . . ?
O18 W9 O27 170.5(5) . . ?
O15 W9 O27 71.1(4) . . ?
O30 W9 O27 83.9(4) . . ?
O1 W9 O27 85.9(4) . . ?
O17 W9 O27 72.0(3) . . ?
O39 W10 O24 104.9(5) . . ?
O39 W10 O23 100.7(6) . . ?
O24 W10 O23 89.8(5) . . ?
O39 W10 O25 103.7(6) . . ?
O24 W10 O25 85.7(5) . . ?
O23 W10 O25 155.5(4) . . ?
O39 W10 O22 100.4(6) . . ?
O24 W10 O22 154.7(4) . . ?
O23 W10 O22 86.6(5) . . ?
O25 W10 O22 87.3(5) . . ?
O39 W10 O29 171.0(5) . . ?
O24 W10 O29 81.9(4) . . ?
O23 W10 O29 73.2(4) . . ?
O25 W10 O29 82.3(4) . . ?
O22 W10 O29 73.0(4) . . ?
O31 W11 O25 102.7(5) . . ?
O31 W11 O11 103.0(5) . . ?
O25 W11 O11 88.0(5) . . ?
O31 W11 O17 100.3(5) . . ?
O25 W11 O17 87.6(4) . . ?
O11 W11 O17 156.7(4) . . ?
O31 W11 O16 100.5(5) . . ?
O25 W11 O16 156.7(4) . . ?
O11 W11 O16 88.6(5) . . ?
O17 W11 O16 86.5(4) . . ?
O31 W11 O27 169.6(5) . . ?
O25 W11 O27 85.3(4) . . ?
O11 W11 O27 83.7(4) . . ?
O17 W11 O27 73.1(3) . . ?
O16 W11 O27 71.4(3) . . ?
O9 Tb1 O10 125.4(3) . . ?
O9 Tb1 O7 76.6(3) . . ?
O10 Tb1 O7 76.7(3) . . ?
O9 Tb1 O12 78.7(4) . . ?
O10 Tb1 O12 77.2(3) . . ?
O7 Tb1 O12 122.8(3) . . ?
O9 Tb1 N31 140.0(4) . . ?
O10 Tb1 N31 82.3(4) . . ?
O7 Tb1 N31 142.6(4) . . ?
O12 Tb1 N31 81.1(4) . . ?
O9 Tb1 N20 76.3(4) . . ?
O10 Tb1 N20 144.0(4) . . ?
O7 Tb1 N20 82.4(4) . . ?
O12 Tb1 N20 138.6(4) . . ?
N31 Tb1 N20 97.7(5) . . ?
O9 Tb1 N40 78.3(3) . . ?
O10 Tb1 N40 135.8(4) . . ?
O7 Tb1 N40 147.1(4) . . ?
O12 Tb1 N40 71.7(4) . . ?
N31 Tb1 N40 62.7(4) . . ?
N20 Tb1 N40 71.3(4) . . ?
O9 Tb1 N11 131.7(4) . . ?
O10 Tb1 N11 82.7(4) . . ?
O7 Tb1 N11 73.2(4) . . ?
O12 Tb1 N11 149.6(4) . . ?
N31 Tb1 N11 73.7(5) . . ?
N20 Tb1 N11 63.2(4) . . ?
N40 Tb1 N11 109.9(4) . . ?
O28 P1 O29 110.3(5) . . ?
O28 P1 O26 110.7(5) . . ?
O29 P1 O26 108.9(5) . . ?
O28 P1 O27 110.5(5) . . ?
O29 P1 O27 107.9(5) . . ?
O26 P1 O27 108.4(5) . . ?
C12 N11 C21 117.2(13) . . ?
C12 N11 Tb1 122.8(10) . . ?
C21 N11 Tb1 120.0(9) . . ?
C19 N20 C24 116.5(13) . . ?
C19 N20 Tb1 123.2(11) . . ?
C24 N20 Tb1 120.2(9) . . ?
C32 N31 C41 120.3(16) . . ?
C32 N31 Tb1 119.2(12) . . ?
C41 N31 Tb1 119.9(11) . . ?
C39 N40 C44 116.7(14) . . ?
C39 N40 Tb1 124.5(10) . . ?
C44 N40 Tb1 118.4(10) . . ?
C201 N201 C211 114.4(17) . . ?
C201 N201 C221 105.2(16) . . ?
C211 N201 C221 109.0(16) . . ?
C201 N201 C231 109.1(16) . . ?
C211 N201 C231 107.8(15) . . ?
C221 N201 C231 111.4(16) . . ?
C301 N301 C311 108.2(15) . . ?
C301 N301 C331 111.0(9) . . ?
C311 N301 C331 109.6(8) . . ?
C301 N301 C321 109.6(14) . . ?
C311 N301 C321 101.5(12) . . ?
C331 N301 C321 116.3(14) . . ?
N11 C12 C13 122.6(16) . . ?
C14 C13 C12 117.9(18) . . ?
C13 C14 C22 122(2) . . ?
C16 C15 C22 123(2) . . ?
C15 C16 C23 121(2) . . ?
C23 C17 C18 121.9(16) . . ?
C19 C18 C17 116.1(17) . . ?
N20 C19 C18 127.5(17) . . ?
N11 C21 C22 121.8(14) . . ?
N11 C21 C24 117.7(13) . . ?
C22 C21 C24 120.4(14) . . ?
C14 C22 C21 117.9(17) . . ?
C14 C22 C15 124.6(19) . . ?
C21 C22 C15 117.5(17) . . ?
C17 C23 C24 116.0(18) . . ?
C17 C23 C16 125.7(17) . . ?
C24 C23 C16 118.1(18) . . ?
N20 C24 C23 122.1(15) . . ?
N20 C24 C21 118.7(13) . . ?
C23 C24 C21 119.2(15) . . ?
N31 C32 C33 120(2) . . ?
C32 C33 C34 119(2) . . ?
C42 C34 C33 121(2) . . ?
C36 C35 C42 118(2) . . ?
C35 C36 C43 119(2) . . ?
C43 C37 C38 123(2) . . ?
C37 C38 C39 113(2) . . ?
N40 C39 C38 127.2(18) . . ?
N31 C41 C42 123.0(14) . . ?
N31 C41 C44 118.5(14) . . ?
C42 C41 C44 118.2(13) . . ?
C34 C42 C41 116.0(19) . . ?
C34 C42 C35 121.2(18) . . ?
C41 C42 C35 122.5(18) . . ?
C37 C43 C44 117.4(17) . . ?
C37 C43 C36 120.8(16) . . ?
C44 C43 C36 121.8(17) . . ?
N40 C44 C43 122.2(13) . . ?
N40 C44 C41 118.2(13) . . ?
C43 C44 C41 119.3(13) . . ?
C101 N101 C111 119.0(14) . . ?
C101 N101 C131 127.2(15) . . ?
C111 N101 C131 98.1(12) . . ?
C101 N101 C121 107.5(15) . . ?
C111 N101 C121 101.9(12) . . ?
C131 N101 C121 99.1(11) . . ?
C112 C111 N101 112.6(13) . . ?
C111 C112 C113 107.0(14) . . ?
C112 C113 C114 95.3(10) . . ?
C122 C121 N101 153.3(13) . . ?
C121 C122 C123 130.1(14) . . ?
C124 C123 C122 95.5(7) . . ?
C132 C131 N101 104.4(13) . . ?
C131 C132 C133 109.2(13) . . ?
C132 C133 C134 106.1(8) . . ?
N201 C201 C202 117.5(18) . . ?
C201 C202 C203 111.1(17) . . ?
C204 C203 C202 113.4(17) . . ?
C212 C211 N201 114.7(16) . . ?
C211 C212 C213 109.0(16) . . ?
C214 C213 C212 120.7(16) . . ?
C222 C221 N201 114.0(16) . . ?
C221 C222 C223 113.3(18) . . ?
C224 C223 C222 98.7(15) . . ?
C232 C231 N201 114.2(16) . . ?
C231 C232 C233 108.3(16) . . ?
N301 C301 C302 127.4(15) . . ?
C301 C302 C303 101.5(12) . . ?
C304 C303 C302 101.6(13) . . ?
N301 C311 C312 125.6(12) . . ?
C313 C312 C311 108.1(8) . . ?
C314 C313 C312 109.0(9) . . ?
N301 C321 C322 125.7(14) . . ?
C323 C322 C321 94.1(12) . . ?
C324 C323 C322 106.8(14) . . ?
N301 C331 C332 106.7(12) . . ?
C331 C332 C333 130.6(15) . . ?
C332 C333 C334 106.6(8) . . ?
C232 C233 C234 103.8(15) . . ?
C104 C103 C102 134.4(12) . . ?
C101 C102 C103 103.1(9) . . ?

_refine_diff_density_max         3.087
_refine_diff_density_min         -3.938
_refine_diff_density_rms         0.315



####################################################################### 
# 
# 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_WCM_MZ29_Ho
_database_code_depnum_ccdc_archive 'CCDC 1951518'
loop_
_audit_author_name
_audit_author_address
'Patricio Hermosilla-Ibanez'
;Universidad de Santiago de Chile
Chile
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C16 H36 N)3 [(C24H16N4)Ho [HPW11O39)](H2O)'
_chemical_formula_sum            'C72 H127 Ho N7 O40 P W11'
_chemical_formula_weight         3948.94

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.5545(17)
_cell_length_b                   15.5860(11)
_cell_length_c                   28.588(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.2360(10)
_cell_angle_gamma                90
_cell_volume                     10411.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      4.402
_cell_measurement_theta_max      42.178

_exptl_crystal_description       Polyhedron
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.517
_exptl_crystal_F_000             7284
_exptl_transmission_factor_min   0.096
_exptl_transmission_factor_max   0.354
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    12.941
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86617
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         28.025
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25207
_reflns_number_gt                13185
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND 3.2k (Brandenburg, 2014)'
_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)+(0.1086P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23309
_refine_ls_number_parameters     907
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2146
_refine_ls_wR_factor_gt          0.1778
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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
C101 C 0.5372(10) 0.5957(12) 0.8330(5) 0.080 Uiso 1 1 d D U . . .
H10A H 0.551333 0.653171 0.828374 0.096 Uiso 1 1 calc R U . . .
H10B H 0.497270 0.600834 0.837780 0.096 Uiso 1 1 calc R U . . .
O1 O 0.2679(5) 0.9792(8) 0.5147(4) 0.052(3) Uani 1 1 d . . . . .
O2 O 0.1989(6) 1.0931(7) 0.4678(4) 0.052(3) Uani 1 1 d . . . . .
O3 O 0.2786(5) 1.1277(7) 0.4135(4) 0.050(3) Uani 1 1 d . . . . .
O4 O 0.3036(6) 1.1488(8) 0.5115(5) 0.066(4) Uani 1 1 d . . . . .
O5 O 0.4499(5) 0.9292(9) 0.4899(5) 0.065(4) Uani 1 1 d . . . . .
O6 O 0.1735(5) 1.1050(7) 0.3754(4) 0.045(3) Uani 1 1 d . . . . .
O7 O 0.1093(5) 0.9693(7) 0.3739(4) 0.050(3) Uani 1 1 d . . . . .
O8 O 0.1354(5) 0.9493(7) 0.4650(4) 0.044(3) Uani 1 1 d . . . . .
O9 O 0.1238(5) 0.8811(7) 0.2892(3) 0.039(3) Uani 1 1 d . . . . .
O10 O 0.1011(5) 0.8089(7) 0.4198(4) 0.045(3) Uani 1 1 d . . . . .
O11 O 0.2049(5) 0.6681(7) 0.4051(4) 0.046(3) Uani 1 1 d . . . . .
O12 O 0.1231(5) 0.7178(6) 0.3368(4) 0.047(3) Uani 1 1 d . . . . .
O13 O 0.2061(5) 0.7606(8) 0.2836(4) 0.053(3) Uani 1 1 d . . . . .
O14 O 0.0782(5) 0.8195(8) 0.5114(4) 0.057(3) Uani 1 1 d . . . . .
O15 O 0.1943(6) 0.8591(7) 0.5325(4) 0.048(3) Uani 1 1 d . . . . .
O16 O 0.1661(6) 0.7154(7) 0.4849(4) 0.055(3) Uani 1 1 d . . . . .
O17 O 0.2733(5) 0.7401(7) 0.5245(4) 0.044(3) Uani 1 1 d . . . . .
O18 O 0.2999(6) 0.8680(8) 0.5897(4) 0.062(4) Uani 1 1 d . . . . .
O19 O 0.2083(5) 0.9970(7) 0.3118(4) 0.042(3) Uani 1 1 d . . . . .
O20 O 0.3137(5) 1.0234(8) 0.3492(4) 0.052(3) Uani 1 1 d . . . . .
O21 O 0.4020(5) 0.9400(8) 0.3957(4) 0.051(3) Uani 1 1 d . . . . .
O22 O 0.4014(5) 0.7904(8) 0.4410(5) 0.061(4) Uani 1 1 d . . . . .
O23 O 0.3769(5) 0.7991(8) 0.3473(5) 0.059(4) Uani 1 1 d . . . . .
O24 O 0.2836(5) 0.7029(7) 0.3531(4) 0.051(3) Uani 1 1 d . . . . .
O25 O 0.3097(5) 0.6923(7) 0.4441(4) 0.052(3) Uani 1 1 d . . . . .
O26 O 0.2312(5) 0.9748(7) 0.4116(3) 0.039(3) Uani 1 1 d . . . . .
O27 O 0.2268(5) 0.8325(6) 0.4514(3) 0.037(3) Uani 1 1 d . . . . .
O28 O 0.2061(5) 0.8414(6) 0.3631(3) 0.034(2) Uani 1 1 d . . . . .
O29 O 0.3051(5) 0.8628(7) 0.4026(4) 0.044(3) Uani 1 1 d . . . . .
O30 O 0.3412(5) 0.8647(8) 0.5039(4) 0.057(4) Uani 1 1 d . . . . .
O31 O 0.2415(6) 0.5759(7) 0.4879(4) 0.053(3) Uani 1 1 d . . . . .
O32 O 0.0821(6) 1.1043(8) 0.4319(4) 0.060(4) Uani 1 1 d . . . . .
O33 O 0.1990(6) 0.9102(9) 0.2268(4) 0.057(4) Uani 1 1 d . . . . .
O34 O 0.2854(5) 0.8849(7) 0.3015(4) 0.049(3) Uani 1 1 d . . . . .
O35 O 0.1969(6) 0.5934(7) 0.3139(4) 0.055(3) Uani 1 1 d . . . . .
O36 O 0.3467(5) 1.0111(7) 0.4617(4) 0.049(3) Uani 1 1 d . . . . .
O37 O 0.2517(6) 1.1682(7) 0.3176(4) 0.055(3) Uani 1 1 d . . . . .
O38 O 0.3970(6) 0.9464(9) 0.2978(4) 0.063(4) Uani 1 1 d . . . . .
O39 O 0.3956(6) 0.6352(9) 0.3865(5) 0.075(4) Uani 1 1 d . . . . .
O1W O 0.9685(11) 0.7505(14) 0.5364(10) 0.176(11) Uani 1 1 d . . . . .
W1 W 0.19907(4) 0.69383(4) 0.33833(3) 0.0460(2) Uani 1 1 d . . . . .
W2 W 0.19975(3) 0.88571(5) 0.28439(2) 0.04109(18) Uani 1 1 d . . . . .
W3 W 0.13457(3) 0.82725(5) 0.47998(3) 0.0464(2) Uani 1 1 d . . . . .
W4 W 0.14012(3) 1.04116(4) 0.42295(3) 0.0455(2) Uani 1 1 d . . . . .
W5 W 0.24620(3) 1.08192(4) 0.35388(3) 0.04276(19) Uani 1 1 d . . . . .
W6 W 0.27948(4) 1.07162(5) 0.47313(3) 0.0491(2) Uani 1 1 d . . . . .
W7 W 0.35303(3) 0.91691(5) 0.33753(3) 0.0486(2) Uani 1 1 d . . . . .
W8 W 0.38787(3) 0.90545(5) 0.45740(3) 0.0513(2) Uani 1 1 d . . . . .
W9 W 0.27355(4) 0.86189(5) 0.53246(2) 0.0471(2) Uani 1 1 d . . . . .
W10 W 0.35206(4) 0.72391(5) 0.39348(3) 0.0537(2) Uani 1 1 d . . . . .
W11 W 0.23950(4) 0.67936(4) 0.46794(3) 0.0474(2) Uani 1 1 d . . . . .
Ho1 Ho 0.06897(4) 0.84115(5) 0.34381(3) 0.0408(2) Uani 1 1 d . . . . .
P1 P 0.24167(18) 0.8770(2) 0.40652(14) 0.0318(9) Uani 1 1 d . . . . .
N11 N -0.0091(6) 0.9212(10) 0.3836(6) 0.050(4) Uani 1 1 d . . . . .
N20 N 0.0048(6) 0.9419(9) 0.2907(5) 0.045(4) Uani 1 1 d . . . . .
N31 N -0.0067(8) 0.7296(11) 0.3570(6) 0.077(5) Uani 1 1 d D . . . .
N40 N 0.0226(6) 0.7556(10) 0.2696(5) 0.061(5) Uani 1 1 d D . . . .
N201 N 0.1955(9) 0.3840(12) 0.3996(7) 0.078(5) Uani 1 1 d . U . . .
N301 N 0.3180(7) 0.8565(11) 0.1535(5) 0.117(8) Uani 1 1 d D U . . .
C12 C -0.0156(10) 0.9114(15) 0.4300(8) 0.074(7) Uani 1 1 d . . . . .
H12 H 0.007900 0.873688 0.448714 0.088 Uiso 1 1 calc R U . . .
C13 C -0.0574(10) 0.9581(17) 0.4493(7) 0.078(7) Uani 1 1 d . . . . .
H13 H -0.059226 0.954602 0.481517 0.094 Uiso 1 1 calc R U . . .
C14 C -0.0956(11) 1.0085(15) 0.4222(8) 0.078(7) Uani 1 1 d . U . . .
H14 H -0.123573 1.038103 0.435851 0.094 Uiso 1 1 calc R U . . .
C15 C -0.1289(11) 1.0691(15) 0.3439(8) 0.081(7) Uani 1 1 d . U . . .
H15 H -0.158879 1.097476 0.355566 0.098 Uiso 1 1 calc R U . . .
C16 C -0.1223(11) 1.0805(15) 0.2995(8) 0.076(7) Uani 1 1 d . U . . .
H16 H -0.146821 1.118026 0.281585 0.091 Uiso 1 1 calc R U . . .
C17 C -0.0672(9) 1.0472(15) 0.2334(8) 0.076(7) Uani 1 1 d . . . . .
H17 H -0.089973 1.084382 0.213680 0.091 Uiso 1 1 calc R U . . .
C18 C -0.0237(9) 1.0060(12) 0.2148(7) 0.058(5) Uani 1 1 d . . . . .
H18 H -0.017708 1.010967 0.183369 0.070 Uiso 1 1 calc R U . . .
C19 C 0.0107(9) 0.9560(11) 0.2475(7) 0.053(5) Uani 1 1 d . . . . .
H19 H 0.041938 0.929670 0.236540 0.063 Uiso 1 1 calc R U . . .
C21 C -0.0483(8) 0.9736(11) 0.3565(6) 0.045(4) Uani 1 1 d . . . . .
C22 C -0.0926(9) 1.0153(12) 0.3753(7) 0.055(5) Uani 1 1 d . U . . .
C23 C -0.0797(10) 1.0384(14) 0.2777(7) 0.065(6) Uani 1 1 d . . . . .
C24 C -0.0397(7) 0.9864(10) 0.3065(6) 0.042(4) Uani 1 1 d . . . . .
C32 C -0.0173(10) 0.7115(17) 0.4010(8) 0.090(8) Uani 1 1 d D . . . .
H32 H 0.006205 0.732844 0.427036 0.108 Uiso 1 1 calc R U . . .
C33 C -0.0644(11) 0.6599(17) 0.4069(10) 0.105(9) Uani 1 1 d D U . . .
H33 H -0.072976 0.650963 0.437378 0.126 Uiso 1 1 calc R U . . .
C34 C -0.0994(12) 0.6210(18) 0.3698(8) 0.118(10) Uani 1 1 d D U . . .
H34 H -0.129406 0.584750 0.374879 0.142 Uiso 1 1 calc R U . . .
C35 C -0.1199(12) 0.5991(18) 0.2857(8) 0.113(10) Uani 1 1 d D U . . .
H35 H -0.150445 0.563237 0.289776 0.136 Uiso 1 1 calc R U . . .
C36 C -0.1040(10) 0.6162(16) 0.2412(9) 0.103(9) Uani 1 1 d D U . . .
H36 H -0.125795 0.592600 0.214925 0.124 Uiso 1 1 calc R U . . .
C37 C -0.0378(10) 0.6791(16) 0.1899(8) 0.098(8) Uani 1 1 d D U . . .
H37 H -0.059217 0.655508 0.163466 0.117 Uiso 1 1 calc R U . . .
C38 C 0.0125(10) 0.7253(15) 0.1850(8) 0.091(8) Uani 1 1 d D U . . .
H38 H 0.026230 0.731951 0.156121 0.109 Uiso 1 1 calc R U . . .
C39 C 0.0405(10) 0.7609(14) 0.2271(6) 0.077(7) Uani 1 1 d D U . . .
H39 H 0.074291 0.790728 0.225134 0.093 Uiso 1 1 calc R U . . .
C41 C -0.0403(8) 0.6955(13) 0.3196(5) 0.068(6) Uani 1 1 d D U . . .
C42 C -0.0863(10) 0.6400(17) 0.3245(8) 0.109(9) Uani 1 1 d D U . . .
C43 C -0.0556(10) 0.6686(15) 0.2342(6) 0.090(8) Uani 1 1 d D U . . .
C44 C -0.0253(7) 0.7079(11) 0.2738(5) 0.054(5) Uani 1 1 d D U . . .
N101 N 0.5692(8) 0.5600(12) 0.8764(6) 0.080 Uiso 1 1 d D U . . .
C111 C 0.5610(9) 0.5959(9) 0.9229(7) 0.080 Uiso 1 1 d D U . . .
H11A H 0.590762 0.573657 0.946306 0.096 Uiso 1 1 calc R U . . .
H11B H 0.524532 0.576357 0.931200 0.096 Uiso 1 1 calc R U . . .
C112 C 0.5625(11) 0.6940(8) 0.9249(8) 0.080 Uiso 1 1 d D U . . .
H11C H 0.598015 0.710656 0.913562 0.096 Uiso 1 1 calc R U . . .
H11D H 0.532003 0.713177 0.901190 0.096 Uiso 1 1 calc R U . . .
C113 C 0.5582(11) 0.7465(11) 0.9660(7) 0.080 Uiso 1 1 d D U . . .
H11E H 0.592632 0.743463 0.988402 0.096 Uiso 1 1 calc R U . . .
H11F H 0.525347 0.730795 0.981511 0.096 Uiso 1 1 calc R U . . .
C114 C 0.5506(10) 0.8364(8) 0.9423(7) 0.080 Uiso 1 1 d D U . . .
H11G H 0.585414 0.868567 0.949068 0.120 Uiso 1 1 calc R U . . .
H11H H 0.519984 0.866518 0.954345 0.120 Uiso 1 1 calc R U . . .
H11I H 0.541689 0.829622 0.908768 0.120 Uiso 1 1 calc R U . . .
C121 C 0.6401(6) 0.5676(11) 0.8745(8) 0.080 Uiso 1 1 d D U . . .
H12A H 0.653745 0.549292 0.906391 0.096 Uiso 1 1 calc R U . . .
H12B H 0.645499 0.517631 0.855362 0.096 Uiso 1 1 calc R U . . .
C122 C 0.6919(6) 0.6212(9) 0.8642(8) 0.080 Uiso 1 1 d D U . . .
H12C H 0.683512 0.679065 0.873731 0.096 Uiso 1 1 calc R U . . .
H12D H 0.689323 0.622674 0.830045 0.096 Uiso 1 1 calc R U . . .
C123 C 0.7565(7) 0.6083(12) 0.8814(7) 0.080 Uiso 1 1 d D U . . .
H12E H 0.779892 0.654897 0.871987 0.096 Uiso 1 1 calc R U . . .
H12F H 0.764037 0.599426 0.915192 0.096 Uiso 1 1 calc R U . . .
C131 C 0.5639(8) 0.4638(13) 0.8892(8) 0.080 Uiso 1 1 d D U . . .
H13A H 0.582522 0.429592 0.867204 0.096 Uiso 1 1 calc R U . . .
H13B H 0.584072 0.454200 0.920469 0.096 Uiso 1 1 calc R U . . .
C132 C 0.5023(7) 0.4331(11) 0.8882(8) 0.080 Uiso 1 1 d D U . . .
H13C H 0.480125 0.449151 0.858608 0.096 Uiso 1 1 calc R U . . .
H13D H 0.485018 0.459573 0.913692 0.096 Uiso 1 1 calc R U . . .
C133 C 0.5024(8) 0.3350(11) 0.8938(8) 0.080 Uiso 1 1 d D U . . .
H13E H 0.525490 0.316239 0.922473 0.096 Uiso 1 1 calc R U . . .
H13F H 0.514537 0.305803 0.866779 0.096 Uiso 1 1 calc R U . . .
C201 C 0.1560(10) 0.4542(15) 0.4078(8) 0.080 Uiso 1 1 d . U . . .
H20A H 0.158457 0.497034 0.383551 0.096 Uiso 1 1 calc R U . . .
H20B H 0.170085 0.480600 0.437739 0.096 Uiso 1 1 calc R U . . .
C202 C 0.0918(10) 0.4332(15) 0.4086(8) 0.080 Uiso 1 1 d . U . . .
H20C H 0.088273 0.388643 0.431779 0.096 Uiso 1 1 calc R U . . .
H20D H 0.075821 0.411334 0.378001 0.096 Uiso 1 1 calc R U . . .
C203 C 0.0565(11) 0.5154(15) 0.4211(6) 0.080 Uiso 1 1 d D U . . .
H20E H 0.066623 0.564291 0.402882 0.096 Uiso 1 1 calc R U . . .
H20F H 0.015800 0.504781 0.413313 0.096 Uiso 1 1 calc R U . . .
C204 C 0.0702(10) 0.5348(15) 0.4742(6) 0.080 Uiso 1 1 d D U . . .
H20G H 0.052312 0.492589 0.491887 0.120 Uiso 1 1 calc R U . . .
H20H H 0.056102 0.590724 0.480662 0.120 Uiso 1 1 calc R U . . .
H20I H 0.110928 0.533082 0.482994 0.120 Uiso 1 1 calc R U . . .
C211 C 0.1769(11) 0.3309(15) 0.3554(8) 0.080 Uiso 1 1 d . U . . .
H21A H 0.200333 0.279684 0.356056 0.096 Uiso 1 1 calc R U . . .
H21B H 0.137450 0.312958 0.355595 0.096 Uiso 1 1 calc R U . . .
C212 C 0.1817(10) 0.3780(14) 0.3123(7) 0.080 Uiso 1 1 d D U . . .
H21C H 0.221705 0.389095 0.309885 0.096 Uiso 1 1 calc R U . . .
H21D H 0.162396 0.432878 0.313436 0.096 Uiso 1 1 calc R U . . .
C213 C 0.1552(10) 0.3279(14) 0.2689(6) 0.080 Uiso 1 1 d D U . . .
H21E H 0.114066 0.333510 0.267738 0.096 Uiso 1 1 calc R U . . .
H21F H 0.164134 0.267944 0.275216 0.096 Uiso 1 1 calc R U . . .
C214 C 0.1694(11) 0.3462(15) 0.2190(6) 0.080 Uiso 1 1 d D U . . .
H21G H 0.184194 0.403460 0.217590 0.120 Uiso 1 1 calc R U . . .
H21H H 0.135347 0.340755 0.196890 0.120 Uiso 1 1 calc R U . . .
H21I H 0.197571 0.305956 0.211124 0.120 Uiso 1 1 calc R U . . .
C221 C 0.2508(10) 0.4231(15) 0.3971(8) 0.080 Uiso 1 1 d . U . . .
H22A H 0.247897 0.458349 0.368930 0.096 Uiso 1 1 calc R U . . .
H22B H 0.259044 0.461226 0.423945 0.096 Uiso 1 1 calc R U . . .
C222 C 0.2989(8) 0.3661(15) 0.3964(8) 0.080 Uiso 1 1 d D U . . .
H22C H 0.293224 0.334716 0.366837 0.096 Uiso 1 1 calc R U . . .
H22D H 0.297529 0.324530 0.421444 0.096 Uiso 1 1 calc R U . . .
C223 C 0.3600(9) 0.4041(15) 0.4016(6) 0.080 Uiso 1 1 d D U . . .
H22E H 0.363813 0.453884 0.422132 0.096 Uiso 1 1 calc R U . . .
H22F H 0.388930 0.361924 0.412584 0.096 Uiso 1 1 calc R U . . .
C224 C 0.3617(10) 0.4283(15) 0.3496(6) 0.080 Uiso 1 1 d D U . . .
H22G H 0.329994 0.465333 0.339260 0.120 Uiso 1 1 calc R U . . .
H22H H 0.359097 0.377215 0.330737 0.120 Uiso 1 1 calc R U . . .
H22I H 0.396876 0.457448 0.346495 0.120 Uiso 1 1 calc R U . . .
C231 C 0.1921(11) 0.3193(15) 0.4430(8) 0.080 Uiso 1 1 d . U . . .
H23A H 0.152224 0.306078 0.445053 0.096 Uiso 1 1 calc R U . . .
H23B H 0.211076 0.266089 0.436591 0.096 Uiso 1 1 calc R U . . .
C232 C 0.2188(11) 0.3538(15) 0.4896(8) 0.080 Uiso 1 1 d . U . . .
H23C H 0.260181 0.352189 0.491560 0.096 Uiso 1 1 calc R U . . .
H23D H 0.207009 0.412763 0.493483 0.096 Uiso 1 1 calc R U . . .
C234 C 0.2314(10) 0.3317(14) 0.5734(7) 0.080 Uiso 1 1 d D U . . .
H23E H 0.268453 0.352632 0.568369 0.120 Uiso 1 1 calc R U . . .
H23F H 0.235667 0.285333 0.595670 0.120 Uiso 1 1 calc R U . . .
H23G H 0.209919 0.377191 0.585505 0.120 Uiso 1 1 calc R U . . .
C301 C 0.3239(10) 0.9309(9) 0.1866(7) 0.080 Uiso 1 1 d D U . . .
H30A H 0.362442 0.928344 0.203141 0.096 Uiso 1 1 calc R U . . .
H30B H 0.298217 0.920067 0.209921 0.096 Uiso 1 1 calc R U . . .
C302 C 0.3139(11) 1.0240(10) 0.1706(6) 0.080 Uiso 1 1 d D U . . .
H30C H 0.276708 1.031059 0.152214 0.096 Uiso 1 1 calc R U . . .
H30D H 0.343374 1.043500 0.152315 0.096 Uiso 1 1 calc R U . . .
C303 C 0.3172(11) 1.0718(11) 0.2182(6) 0.080 Uiso 1 1 d D U . . .
H30E H 0.285986 1.053920 0.235159 0.096 Uiso 1 1 calc R U . . .
H30F H 0.353028 1.058942 0.237514 0.096 Uiso 1 1 calc R U . . .
C304 C 0.3129(10) 1.1683(11) 0.2077(8) 0.080 Uiso 1 1 d D U . . .
H30G H 0.336814 1.182439 0.183957 0.120 Uiso 1 1 calc R U . . .
H30H H 0.325295 1.199998 0.235930 0.120 Uiso 1 1 calc R U . . .
H30I H 0.273940 1.182939 0.196562 0.120 Uiso 1 1 calc R U . . .
C311 C 0.3329(7) 0.8852(13) 0.1062(6) 0.080 Uiso 1 1 d D U . . .
H31A H 0.311164 0.937124 0.098002 0.096 Uiso 1 1 calc R U . . .
H31B H 0.318015 0.841849 0.083496 0.096 Uiso 1 1 calc R U . . .
C312 C 0.3951(7) 0.9035(15) 0.0972(5) 0.080 Uiso 1 1 d D U . . .
H31C H 0.419710 0.855564 0.107715 0.096 Uiso 1 1 calc R U . . .
H31D H 0.409525 0.954517 0.114180 0.096 Uiso 1 1 calc R U . . .
C313 C 0.3939(7) 0.9170(15) 0.0433(5) 0.080 Uiso 1 1 d D U . . .
H31E H 0.366439 0.878305 0.026212 0.096 Uiso 1 1 calc R U . . .
H31F H 0.382715 0.975440 0.034886 0.096 Uiso 1 1 calc R U . . .
C321 C 0.2554(7) 0.8329(13) 0.1414(8) 0.080 Uiso 1 1 d D U . . .
H32A H 0.241829 0.819364 0.171195 0.096 Uiso 1 1 calc R U . . .
H32B H 0.255049 0.779294 0.124108 0.096 Uiso 1 1 calc R U . . .
C322 C 0.2082(8) 0.8886(12) 0.1142(8) 0.080 Uiso 1 1 d D U . . .
H32C H 0.199015 0.938619 0.131993 0.096 Uiso 1 1 calc R U . . .
H32D H 0.217507 0.905898 0.083465 0.096 Uiso 1 1 calc R U . . .
C323 C 0.1610(8) 0.8200(13) 0.1110(8) 0.080 Uiso 1 1 d D U . . .
H32E H 0.166449 0.778773 0.086510 0.096 Uiso 1 1 calc R U . . .
H32F H 0.162298 0.789663 0.140711 0.096 Uiso 1 1 calc R U . . .
C324 C 0.1035(8) 0.8654(14) 0.0994(8) 0.080 Uiso 1 1 d D U . . .
H32G H 0.089238 0.881592 0.128136 0.120 Uiso 1 1 calc R U . . .
H32H H 0.076769 0.827349 0.081801 0.120 Uiso 1 1 calc R U . . .
H32I H 0.108396 0.915733 0.080977 0.120 Uiso 1 1 calc R U . . .
C331 C 0.3555(9) 0.7819(9) 0.1721(6) 0.080 Uiso 1 1 d D U . . .
H33A H 0.393672 0.801769 0.183879 0.096 Uiso 1 1 calc R U . . .
H33B H 0.358430 0.740143 0.147329 0.096 Uiso 1 1 calc R U . . .
C332 C 0.3265(9) 0.7421(10) 0.2120(7) 0.080 Uiso 1 1 d D U . . .
H33C H 0.289047 0.723008 0.197803 0.096 Uiso 1 1 calc R U . . .
H33D H 0.319888 0.788844 0.233068 0.096 Uiso 1 1 calc R U . . .
C333 C 0.3519(8) 0.6675(11) 0.2438(7) 0.080 Uiso 1 1 d D U . . .
H33E H 0.355745 0.684170 0.276790 0.096 Uiso 1 1 calc R U . . .
H33F H 0.389240 0.651318 0.235864 0.096 Uiso 1 1 calc R U . . .
C334 C 0.3087(9) 0.5915(10) 0.2343(8) 0.080 Uiso 1 1 d D U . . .
H33G H 0.272191 0.613281 0.220736 0.120 Uiso 1 1 calc R U . . .
H33H H 0.304682 0.562993 0.263480 0.120 Uiso 1 1 calc R U . . .
H33I H 0.322740 0.551652 0.212903 0.120 Uiso 1 1 calc R U . . .
C233 C 0.1994(10) 0.2995(15) 0.5263(7) 0.080 Uiso 1 1 d D U . . .
H23H H 0.208478 0.239838 0.521144 0.096 Uiso 1 1 calc R U . . .
H23I H 0.158328 0.304810 0.526231 0.096 Uiso 1 1 calc R U . . .
C134 C 0.4373(8) 0.3250(15) 0.8963(8) 0.080 Uiso 1 1 d D U . . .
H13G H 0.422947 0.376135 0.909377 0.120 Uiso 1 1 calc R U . . .
H13H H 0.431015 0.276850 0.916009 0.120 Uiso 1 1 calc R U . . .
H13I H 0.417774 0.315677 0.865219 0.120 Uiso 1 1 calc R U . . .
C103 C 0.5169(11) 0.5887(11) 0.7404(7) 0.080 Uiso 1 1 d D U . . .
H10C H 0.543269 0.575436 0.717900 0.096 Uiso 1 1 calc R U . . .
H10D H 0.481049 0.560633 0.729022 0.096 Uiso 1 1 calc R U . . .
C104 C 0.5056(10) 0.6865(10) 0.7370(6) 0.080 Uiso 1 1 d D U . . .
H10E H 0.525925 0.714493 0.764024 0.120 Uiso 1 1 calc R U . . .
H10F H 0.465371 0.697180 0.736101 0.120 Uiso 1 1 calc R U . . .
H10G H 0.518624 0.708520 0.708852 0.120 Uiso 1 1 calc R U . . .
C102 C 0.5406(10) 0.5436(13) 0.7875(6) 0.080 Uiso 1 1 d D U . . .
H10H H 0.519693 0.490408 0.789731 0.096 Uiso 1 1 calc R U . . .
H10I H 0.580311 0.528726 0.786066 0.096 Uiso 1 1 calc R U . . .
C124 C 0.7629(7) 0.5256(11) 0.8532(8) 0.080 Uiso 1 1 d D U . . .
H12G H 0.729207 0.517013 0.831073 0.120 Uiso 1 1 calc R U . . .
H12H H 0.767949 0.477653 0.874385 0.120 Uiso 1 1 calc R U . . .
H12I H 0.795669 0.530455 0.836457 0.120 Uiso 1 1 calc R U . . .
C314 C 0.4540(8) 0.8990(14) 0.0305(6) 0.080 Uiso 1 1 d D U . . .
H31G H 0.453359 0.901142 -0.003103 0.120 Uiso 1 1 calc R U . . .
H31H H 0.466200 0.843045 0.041747 0.120 Uiso 1 1 calc R U . . .
H31I H 0.480145 0.941380 0.044915 0.120 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
C101 N101 1.476(9) . ?
C101 C102 1.545(10) . ?
O1 W9 1.897(12) . ?
O1 W6 1.909(12) . ?
O2 W6 1.914(13) . ?
O2 W4 1.941(12) . ?
O3 W6 1.913(11) . ?
O3 W5 1.916(11) . ?
O4 W6 1.678(12) . ?
O5 W8 1.671(12) . ?
O6 W5 1.925(12) . ?
O6 W4 1.931(12) . ?
O7 W4 1.869(11) . ?
O7 Ho1 2.329(11) . ?
O8 W4 1.883(11) . ?
O8 W3 1.950(11) . ?
O9 W2 1.814(11) . ?
O9 Ho1 2.235(11) . ?
O10 W3 1.821(10) . ?
O10 Ho1 2.266(11) . ?
O11 W11 1.885(11) . ?
O11 W1 1.939(11) . ?
O12 W1 1.823(12) . ?
O12 Ho1 2.329(11) . ?
O13 W1 1.904(12) . ?
O13 W2 1.956(12) . ?
O14 W3 1.698(12) . ?
O15 W9 1.868(13) . ?
O15 W3 1.986(11) . ?
O16 W3 1.894(12) . ?
O16 W11 1.938(13) . ?
O17 W9 1.912(11) . ?
O17 W11 1.954(11) . ?
O18 W9 1.679(12) . ?
O19 W2 1.904(11) . ?
O19 W5 1.930(11) . ?
O20 W5 1.852(13) . ?
O20 W7 1.951(12) . ?
O21 W8 1.913(12) . ?
O21 W7 1.935(11) . ?
O22 W8 1.890(13) . ?
O22 W10 1.968(12) . ?
O23 W10 1.911(14) . ?
O23 W7 1.930(13) . ?
O24 W10 1.889(12) . ?
O24 W1 1.989(13) . ?
O25 W11 1.877(13) . ?
O25 W10 1.922(13) . ?
O26 P1 1.553(11) . ?
O26 W5 2.403(10) . ?
O26 W4 2.441(11) . ?
O26 W6 2.483(10) . ?
O27 P1 1.537(11) . ?
O27 W3 2.417(11) . ?
O27 W11 2.444(10) . ?
O27 W9 2.480(10) . ?
O28 P1 1.513(10) . ?
O28 W2 2.339(10) . ?
O28 W1 2.406(10) . ?
O29 P1 1.528(12) . ?
O29 W8 2.435(11) . ?
O29 W7 2.445(12) . ?
O29 W10 2.460(11) . ?
O30 W9 1.879(14) . ?
O30 W8 1.936(14) . ?
O31 W11 1.710(11) . ?
O32 W4 1.729(12) . ?
O33 W2 1.689(11) . ?
O34 W7 1.854(11) . ?
O34 W2 2.015(12) . ?
O35 W1 1.711(11) . ?
O36 W6 1.905(12) . ?
O36 W8 1.923(12) . ?
O37 W5 1.714(11) . ?
O38 W7 1.695(13) . ?
O39 W10 1.746(14) . ?
Ho1 N20 2.545(14) . ?
Ho1 N31 2.552(18) . ?
Ho1 N11 2.599(15) . ?
Ho1 N40 2.623(15) . ?
N11 C12 1.36(2) . ?
N11 C21 1.39(2) . ?
N20 C19 1.28(2) . ?
N20 C24 1.38(2) . ?
N31 C32 1.343(10) . ?
N31 C41 1.356(9) . ?
N40 C39 1.338(9) . ?
N40 C44 1.370(9) . ?
N201 C221 1.45(3) . ?
N201 C201 1.47(3) . ?
N201 C211 1.53(3) . ?
N201 C231 1.61(3) . ?
N301 C301 1.492(9) . ?
N301 C311 1.508(9) . ?
N301 C331 1.516(9) . ?
N301 C321 1.518(10) . ?
C12 C13 1.39(3) . ?
C13 C14 1.36(3) . ?
C14 C22 1.36(3) . ?
C15 C16 1.31(3) . ?
C15 C22 1.43(3) . ?
C16 C23 1.41(3) . ?
C17 C23 1.34(3) . ?
C17 C18 1.37(3) . ?
C18 C19 1.40(2) . ?
C21 C22 1.39(2) . ?
C21 C24 1.48(2) . ?
C23 C24 1.42(2) . ?
C32 C33 1.397(10) . ?
C33 C34 1.397(10) . ?
C34 C42 1.400(10) . ?
C35 C36 1.394(10) . ?
C35 C42 1.431(10) . ?
C36 C43 1.438(10) . ?
C37 C43 1.392(10) . ?
C37 C38 1.409(10) . ?
C38 C39 1.411(10) . ?
C41 C42 1.407(10) . ?
C41 C44 1.413(9) . ?
C43 C44 1.401(10) . ?
N101 C111 1.48(2) . ?
N101 C131 1.55(2) . ?
N101 C121 1.68(2) . ?
C111 C112 1.529(9) . ?
C112 C113 1.45(3) . ?
C113 C114 1.558(10) . ?
C121 C122 1.538(9) . ?
C122 C123 1.552(7) . ?
C123 C124 1.539(10) . ?
C131 C132 1.525(10) . ?
C132 C133 1.537(10) . ?
C133 C134 1.552(10) . ?
C201 C202 1.55(3) . ?
C202 C203 1.59(3) . ?
C203 C204 1.540(10) . ?
C211 C212 1.45(3) . ?
C212 C213 1.531(10) . ?
C213 C214 1.534(10) . ?
C221 C222 1.44(3) . ?
C222 C223 1.547(10) . ?
C223 C224 1.537(10) . ?
C231 C232 1.50(3) . ?
C232 C233 1.46(3) . ?
C234 C233 1.542(10) . ?
C301 C302 1.530(10) . ?
C302 C303 1.544(10) . ?
C303 C304 1.536(10) . ?
C311 C312 1.547(9) . ?
C312 C313 1.552(9) . ?
C313 C314 1.532(9) . ?
C321 C322 1.541(10) . ?
C322 C323 1.537(10) . ?
C323 C324 1.527(10) . ?
C331 C332 1.534(9) . ?
C332 C333 1.549(10) . ?
C333 C334 1.562(10) . ?
C103 C104 1.549(10) . ?
C103 C102 1.559(10) . ?

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
N101 C101 C102 115.7(15) . . ?
W9 O1 W6 152.0(7) . . ?
W6 O2 W4 126.7(6) . . ?
W6 O3 W5 125.5(6) . . ?
W5 O6 W4 125.9(6) . . ?
W4 O7 Ho1 153.3(6) . . ?
W4 O8 W3 152.3(6) . . ?
W2 O9 Ho1 136.6(5) . . ?
W3 O10 Ho1 157.4(6) . . ?
W11 O11 W1 152.5(7) . . ?
W1 O12 Ho1 135.5(6) . . ?
W1 O13 W2 121.4(6) . . ?
W9 O15 W3 128.2(6) . . ?
W3 O16 W11 127.0(7) . . ?
W9 O17 W11 125.1(5) . . ?
W2 O19 W5 153.9(6) . . ?
W5 O20 W7 149.6(7) . . ?
W8 O21 W7 125.9(7) . . ?
W8 O22 W10 124.6(6) . . ?
W10 O23 W7 125.1(7) . . ?
W10 O24 W1 153.7(7) . . ?
W11 O25 W10 149.9(6) . . ?
P1 O26 W5 125.4(6) . . ?
P1 O26 W4 125.5(6) . . ?
W5 O26 W4 90.3(3) . . ?
P1 O26 W6 126.8(5) . . ?
W5 O26 W6 88.3(3) . . ?
W4 O26 W6 88.8(3) . . ?
P1 O27 W3 127.3(6) . . ?
P1 O27 W11 124.6(6) . . ?
W3 O27 W11 89.7(3) . . ?
P1 O27 W9 125.1(6) . . ?
W3 O27 W9 90.1(4) . . ?
W11 O27 W9 88.3(3) . . ?
P1 O28 W2 130.0(6) . . ?
P1 O28 W1 127.1(6) . . ?
W2 O28 W1 90.3(3) . . ?
P1 O29 W8 128.6(6) . . ?
P1 O29 W7 123.7(6) . . ?
W8 O29 W7 89.2(4) . . ?
P1 O29 W10 126.3(6) . . ?
W8 O29 W10 88.5(4) . . ?
W7 O29 W10 88.0(4) . . ?
W9 O30 W8 153.1(7) . . ?
W7 O34 W2 153.8(6) . . ?
W6 O36 W8 150.6(7) . . ?
O35 W1 O12 101.4(5) . . ?
O35 W1 O13 99.6(6) . . ?
O12 W1 O13 93.2(5) . . ?
O35 W1 O11 101.9(5) . . ?
O12 W1 O11 90.8(5) . . ?
O13 W1 O11 156.9(5) . . ?
O35 W1 O24 97.4(5) . . ?
O12 W1 O24 160.8(4) . . ?
O13 W1 O24 87.0(5) . . ?
O11 W1 O24 82.0(5) . . ?
O35 W1 O28 172.5(5) . . ?
O12 W1 O28 80.9(4) . . ?
O13 W1 O28 73.1(4) . . ?
O11 W1 O28 85.1(4) . . ?
O24 W1 O28 80.7(4) . . ?
O33 W2 O9 101.2(5) . . ?
O33 W2 O19 100.5(6) . . ?
O9 W2 O19 93.4(5) . . ?
O33 W2 O13 101.9(6) . . ?
O9 W2 O13 92.3(5) . . ?
O19 W2 O13 155.4(5) . . ?
O33 W2 O34 97.2(5) . . ?
O9 W2 O34 161.5(4) . . ?
O19 W2 O34 81.6(5) . . ?
O13 W2 O34 85.5(5) . . ?
O33 W2 O28 174.9(5) . . ?
O9 W2 O28 81.9(4) . . ?
O19 W2 O28 83.3(4) . . ?
O13 W2 O28 73.8(4) . . ?
O34 W2 O28 79.8(4) . . ?
O14 W3 O10 102.3(6) . . ?
O14 W3 O16 102.7(6) . . ?
O10 W3 O16 92.6(5) . . ?
O14 W3 O8 102.4(5) . . ?
O10 W3 O8 87.8(5) . . ?
O16 W3 O8 154.2(5) . . ?
O14 W3 O15 98.3(6) . . ?
O10 W3 O15 159.0(5) . . ?
O16 W3 O15 86.6(5) . . ?
O8 W3 O15 84.0(5) . . ?
O14 W3 O27 167.7(5) . . ?
O10 W3 O27 89.2(5) . . ?
O16 W3 O27 72.3(5) . . ?
O8 W3 O27 81.9(4) . . ?
O15 W3 O27 70.5(4) . . ?
O32 W4 O7 102.3(6) . . ?
O32 W4 O8 103.1(6) . . ?
O7 W4 O8 88.5(5) . . ?
O32 W4 O6 102.2(6) . . ?
O7 W4 O6 86.3(5) . . ?
O8 W4 O6 154.7(5) . . ?
O32 W4 O2 100.2(6) . . ?
O7 W4 O2 157.3(5) . . ?
O8 W4 O2 89.4(5) . . ?
O6 W4 O2 86.0(5) . . ?
O32 W4 O26 170.2(5) . . ?
O7 W4 O26 84.9(5) . . ?
O8 W4 O26 83.5(4) . . ?
O6 W4 O26 71.4(4) . . ?
O2 W4 O26 72.5(4) . . ?
O37 W5 O20 102.2(6) . . ?
O37 W5 O3 101.2(5) . . ?
O20 W5 O3 89.9(5) . . ?
O37 W5 O6 100.6(5) . . ?
O20 W5 O6 157.2(5) . . ?
O3 W5 O6 85.2(5) . . ?
O37 W5 O19 103.0(5) . . ?
O20 W5 O19 87.2(5) . . ?
O3 W5 O19 155.7(5) . . ?
O6 W5 O19 88.2(5) . . ?
O37 W5 O26 171.7(5) . . ?
O20 W5 O26 84.8(4) . . ?
O3 W5 O26 74.0(4) . . ?
O6 W5 O26 72.4(4) . . ?
O19 W5 O26 81.7(4) . . ?
O4 W6 O36 104.3(6) . . ?
O4 W6 O1 101.4(6) . . ?
O36 W6 O1 85.4(5) . . ?
O4 W6 O2 100.2(6) . . ?
O36 W6 O2 155.4(5) . . ?
O1 W6 O2 87.9(5) . . ?
O4 W6 O3 102.7(6) . . ?
O36 W6 O3 89.4(5) . . ?
O1 W6 O3 155.9(5) . . ?
O2 W6 O3 87.1(5) . . ?
O4 W6 O26 170.5(5) . . ?
O36 W6 O26 83.9(4) . . ?
O1 W6 O26 83.9(4) . . ?
O2 W6 O26 71.9(4) . . ?
O3 W6 O26 72.1(4) . . ?
O38 W7 O34 104.8(6) . . ?
O38 W7 O23 99.5(6) . . ?
O34 W7 O23 92.3(5) . . ?
O38 W7 O21 100.2(6) . . ?
O34 W7 O21 154.9(5) . . ?
O23 W7 O21 85.4(5) . . ?
O38 W7 O20 103.1(6) . . ?
O34 W7 O20 86.0(5) . . ?
O23 W7 O20 157.0(5) . . ?
O21 W7 O20 86.5(5) . . ?
O38 W7 O29 169.7(5) . . ?
O34 W7 O29 83.3(4) . . ?
O23 W7 O29 73.5(5) . . ?
O21 W7 O29 72.1(5) . . ?
O20 W7 O29 83.6(4) . . ?
O5 W8 O22 100.7(6) . . ?
O5 W8 O21 102.0(6) . . ?
O22 W8 O21 89.0(6) . . ?
O5 W8 O36 100.8(6) . . ?
O22 W8 O36 158.4(5) . . ?
O21 W8 O36 88.0(5) . . ?
O5 W8 O30 102.9(6) . . ?
O22 W8 O30 89.3(6) . . ?
O21 W8 O30 154.9(5) . . ?
O36 W8 O30 84.4(5) . . ?
O5 W8 O29 172.5(6) . . ?
O22 W8 O29 74.2(4) . . ?
O21 W8 O29 72.7(5) . . ?
O36 W8 O29 84.5(4) . . ?
O30 W8 O29 82.8(4) . . ?
O18 W9 O15 104.4(6) . . ?
O18 W9 O30 101.1(6) . . ?
O15 W9 O30 154.5(5) . . ?
O18 W9 O1 102.2(6) . . ?
O15 W9 O1 89.2(5) . . ?
O30 W9 O1 84.0(5) . . ?
O18 W9 O17 99.7(5) . . ?
O15 W9 O17 89.4(5) . . ?
O30 W9 O17 87.8(5) . . ?
O1 W9 O17 157.8(5) . . ?
O18 W9 O27 171.1(5) . . ?
O15 W9 O27 70.7(4) . . ?
O30 W9 O27 84.2(4) . . ?
O1 W9 O27 85.4(4) . . ?
O17 W9 O27 73.2(4) . . ?
O39 W10 O24 105.1(6) . . ?
O39 W10 O23 99.9(6) . . ?
O24 W10 O23 89.8(5) . . ?
O39 W10 O25 104.5(6) . . ?
O24 W10 O25 86.1(5) . . ?
O23 W10 O25 155.5(5) . . ?
O39 W10 O22 101.0(6) . . ?
O24 W10 O22 153.8(5) . . ?
O23 W10 O22 87.0(6) . . ?
O25 W10 O22 86.2(5) . . ?
O39 W10 O29 170.6(6) . . ?
O24 W10 O29 81.8(4) . . ?
O23 W10 O29 73.4(5) . . ?
O25 W10 O29 82.1(4) . . ?
O22 W10 O29 72.4(4) . . ?
O31 W11 O25 103.5(6) . . ?
O31 W11 O11 102.7(5) . . ?
O25 W11 O11 87.7(5) . . ?
O31 W11 O16 100.2(6) . . ?
O25 W11 O16 156.2(5) . . ?
O11 W11 O16 88.5(5) . . ?
O31 W11 O17 101.0(5) . . ?
O25 W11 O17 87.8(5) . . ?
O11 W11 O17 156.3(4) . . ?
O16 W11 O17 86.3(5) . . ?
O31 W11 O27 169.6(5) . . ?
O25 W11 O27 85.2(4) . . ?
O11 W11 O27 83.0(4) . . ?
O16 W11 O27 71.0(4) . . ?
O17 W11 O27 73.4(4) . . ?
O9 Ho1 O10 125.4(4) . . ?
O9 Ho1 O12 78.5(4) . . ?
O10 Ho1 O12 77.3(4) . . ?
O9 Ho1 O7 77.0(4) . . ?
O10 Ho1 O7 76.4(4) . . ?
O12 Ho1 O7 122.5(4) . . ?
O9 Ho1 N20 76.3(4) . . ?
O10 Ho1 N20 144.1(4) . . ?
O12 Ho1 N20 138.4(4) . . ?
O7 Ho1 N20 82.8(4) . . ?
O9 Ho1 N31 140.3(5) . . ?
O10 Ho1 N31 82.1(5) . . ?
O12 Ho1 N31 81.4(5) . . ?
O7 Ho1 N31 142.1(5) . . ?
N20 Ho1 N31 97.8(5) . . ?
O9 Ho1 N11 132.4(4) . . ?
O10 Ho1 N11 81.7(5) . . ?
O12 Ho1 N11 149.2(4) . . ?
O7 Ho1 N11 72.8(4) . . ?
N20 Ho1 N11 64.2(5) . . ?
N31 Ho1 N11 73.5(5) . . ?
O9 Ho1 N40 78.2(4) . . ?
O10 Ho1 N40 135.8(4) . . ?
O12 Ho1 N40 71.8(4) . . ?
O7 Ho1 N40 147.5(4) . . ?
N20 Ho1 N40 71.1(5) . . ?
N31 Ho1 N40 63.0(5) . . ?
N11 Ho1 N40 110.6(5) . . ?
O28 P1 O29 109.4(6) . . ?
O28 P1 O27 111.0(6) . . ?
O29 P1 O27 108.9(6) . . ?
O28 P1 O26 111.0(6) . . ?
O29 P1 O26 108.5(6) . . ?
O27 P1 O26 108.1(6) . . ?
C12 N11 C21 117.3(17) . . ?
C12 N11 Ho1 123.0(14) . . ?
C21 N11 Ho1 119.7(12) . . ?
C19 N20 C24 114.2(16) . . ?
C19 N20 Ho1 123.5(13) . . ?
C24 N20 Ho1 122.3(11) . . ?
C32 N31 C41 119.9(19) . . ?
C32 N31 Ho1 119.8(14) . . ?
C41 N31 Ho1 119.9(14) . . ?
C39 N40 C44 118.0(16) . . ?
C39 N40 Ho1 123.8(12) . . ?
C44 N40 Ho1 118.0(11) . . ?
C221 N201 C201 106.5(18) . . ?
C221 N201 C211 110.7(18) . . ?
C201 N201 C211 114.3(19) . . ?
C221 N201 C231 115.8(18) . . ?
C201 N201 C231 104.5(17) . . ?
C211 N201 C231 105.1(17) . . ?
C301 N301 C311 109.0(17) . . ?
C301 N301 C331 111.7(9) . . ?
C311 N301 C331 110.5(9) . . ?
C301 N301 C321 110.1(16) . . ?
C311 N301 C321 101.3(14) . . ?
C331 N301 C321 113.6(16) . . ?
N11 C12 C13 120(2) . . ?
C14 C13 C12 122(2) . . ?
C13 C14 C22 120(2) . . ?
C16 C15 C22 124(2) . . ?
C15 C16 C23 123(2) . . ?
C23 C17 C18 126(2) . . ?
C17 C18 C19 113.6(19) . . ?
N20 C19 C18 128(2) . . ?
N11 C21 C22 122.4(16) . . ?
N11 C21 C24 117.0(15) . . ?
C22 C21 C24 120.5(16) . . ?
C14 C22 C21 119(2) . . ?
C14 C22 C15 124(2) . . ?
C21 C22 C15 116.7(19) . . ?
C17 C23 C16 129(2) . . ?
C17 C23 C24 113(2) . . ?
C16 C23 C24 117.8(19) . . ?
N20 C24 C23 124.9(18) . . ?
N20 C24 C21 116.7(14) . . ?
C23 C24 C21 118.3(17) . . ?
N31 C32 C33 118(2) . . ?
C32 C33 C34 124(3) . . ?
C33 C34 C42 116(3) . . ?
C36 C35 C42 116(2) . . ?
C35 C36 C43 123(2) . . ?
C43 C37 C38 120(2) . . ?
C37 C38 C39 115(2) . . ?
N40 C39 C38 126(2) . . ?
N31 C41 C42 122.9(17) . . ?
N31 C41 C44 119.3(17) . . ?
C42 C41 C44 117.5(16) . . ?
C34 C42 C41 119(2) . . ?
C34 C42 C35 117.3(19) . . ?
C41 C42 C35 124(2) . . ?
C37 C43 C44 120(2) . . ?
C37 C43 C36 122.0(18) . . ?
C44 C43 C36 117.9(19) . . ?
N40 C44 C43 120.6(15) . . ?
N40 C44 C41 117.3(15) . . ?
C43 C44 C41 121.9(15) . . ?
C101 N101 C111 120.1(16) . . ?
C101 N101 C131 121.0(17) . . ?
C111 N101 C131 97.5(14) . . ?
C101 N101 C121 110.6(17) . . ?
C111 N101 C121 104.1(13) . . ?
C131 N101 C121 100.6(12) . . ?
N101 C111 C112 114.0(16) . . ?
C113 C112 C111 126.3(17) . . ?
C112 C113 C114 99.9(12) . . ?
C122 C121 N101 149.2(14) . . ?
C121 C122 C123 129.7(16) . . ?
C124 C123 C122 95.7(7) . . ?
C132 C131 N101 113.8(17) . . ?
C131 C132 C133 108.7(15) . . ?
C132 C133 C134 96.7(15) . . ?
N201 C201 C202 119(2) . . ?
C201 C202 C203 111.8(19) . . ?
C204 C203 C202 109.1(18) . . ?
C212 C211 N201 112.5(18) . . ?
C211 C212 C213 111.3(18) . . ?
C212 C213 C214 123.1(19) . . ?
C222 C221 N201 117(2) . . ?
C221 C222 C223 119(2) . . ?
C224 C223 C222 97.8(17) . . ?
C232 C231 N201 113.8(19) . . ?
C233 C232 C231 107.1(19) . . ?
N301 C301 C302 123.3(16) . . ?
C301 C302 C303 101.9(13) . . ?
C304 C303 C302 107.8(15) . . ?
N301 C311 C312 122.4(13) . . ?
C311 C312 C313 106.9(8) . . ?
C314 C313 C312 108.0(9) . . ?
N301 C321 C322 126.6(16) . . ?
C323 C322 C321 96.2(13) . . ?
C324 C323 C322 107.8(16) . . ?
N301 C331 C332 106.0(13) . . ?
C331 C332 C333 124.4(17) . . ?
C332 C333 C334 105.8(8) . . ?
C232 C233 C234 105.9(19) . . ?
C104 C103 C102 122.5(16) . . ?
C101 C102 C103 116.1(16) . . ?

_refine_diff_density_max         2.717
_refine_diff_density_min         -3.664
_refine_diff_density_rms         0.341



####################################################################### 
# 
# 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_WCM_MZ25_Nd
_database_code_depnum_ccdc_archive 'CCDC 1962563'
loop_
_audit_author_name
_audit_author_address
'Patricio Hermosilla-Ibanez'
;Universidad de Santiago de Chile
Chile
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C16 H36 N)3 [(C24H16N4)Nd[HPW11O39)](H2O)'
_chemical_formula_sum            'C72 H127 Nd N7 O40 P W11'
_chemical_formula_weight         3927.35

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.735(2)
_cell_length_b                   15.5531(14)
_cell_length_c                   28.628(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.055(2)
_cell_angle_gamma                90
_cell_volume                     10488.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      4.390
_cell_measurement_theta_max      40.565

_exptl_crystal_description       Polyhedron
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_F_000             7256
_exptl_transmission_factor_min   0.361
_exptl_transmission_factor_max   0.471
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    12.588
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81269
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.493
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20601
_reflns_number_gt                11740
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND 3.2k (Brandenburg, 2014)'
_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)+(0.0794P)²+363.0632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20561
_refine_ls_number_parameters     907
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2181
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.010
_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
C101 C 0.5380(13) 0.5981(16) 0.8312(6) 0.080 Uiso 1 1 d D U . . .
H10A H 0.557100 0.649167 0.821549 0.096 Uiso 1 1 calc R U . . .
H10B H 0.499832 0.614261 0.836359 0.096 Uiso 1 1 calc R U . . .
O1 O 0.2688(7) 0.9809(9) 0.5157(5) 0.049(4) Uani 1 1 d . . . . .
O2 O 0.2002(7) 1.0936(10) 0.4686(5) 0.047(4) Uani 1 1 d . . . . .
O3 O 0.2795(7) 1.1255(10) 0.4151(6) 0.057(5) Uani 1 1 d . . . . .
O4 O 0.3043(9) 1.1498(11) 0.5123(7) 0.073(6) Uani 1 1 d . . . . .
O5 O 0.4487(8) 0.9307(13) 0.4919(7) 0.072(6) Uani 1 1 d . . . . .
O6 O 0.1745(7) 1.1064(9) 0.3767(5) 0.044(4) Uani 1 1 d . . . . .
O7 O 0.1102(7) 0.9723(9) 0.3745(5) 0.044(4) Uani 1 1 d . . . . .
O8 O 0.1361(6) 0.9498(9) 0.4659(5) 0.044(4) Uani 1 1 d . . . . .
O9 O 0.1275(6) 0.8822(10) 0.2859(5) 0.046(4) Uani 1 1 d . . . . .
O10 O 0.1024(6) 0.8069(9) 0.4227(5) 0.045(4) Uani 1 1 d . . . . .
O11 O 0.2069(6) 0.6689(9) 0.4048(5) 0.044(4) Uani 1 1 d . . . . .
O12 O 0.1260(7) 0.7127(9) 0.3364(5) 0.046(4) Uani 1 1 d . . . . .
O13 O 0.2077(7) 0.7610(10) 0.2857(5) 0.046(4) Uani 1 1 d . . . . .
O14 O 0.0799(7) 0.8210(11) 0.5152(7) 0.064(5) Uani 1 1 d . . . . .
O15 O 0.1969(6) 0.8566(9) 0.5336(5) 0.041(4) Uani 1 1 d . . . . .
O16 O 0.1690(7) 0.7156(9) 0.4863(6) 0.049(4) Uani 1 1 d . . . . .
O17 O 0.2746(6) 0.7392(9) 0.5232(6) 0.047(4) Uani 1 1 d . . . . .
O18 O 0.2997(8) 0.8670(12) 0.5908(6) 0.063(5) Uani 1 1 d . . . . .
O19 O 0.2113(6) 0.9989(9) 0.3126(5) 0.044(4) Uani 1 1 d . . . . .
O20 O 0.3165(6) 1.0226(10) 0.3494(6) 0.048(4) Uani 1 1 d . . . . .
O21 O 0.4023(7) 0.9401(11) 0.3981(6) 0.052(4) Uani 1 1 d . . . . .
O22 O 0.4007(6) 0.7890(11) 0.4407(6) 0.061(5) Uani 1 1 d . . . . .
O23 O 0.3778(7) 0.7994(11) 0.3485(6) 0.061(5) Uani 1 1 d . . . . .
O24 O 0.2867(6) 0.7018(9) 0.3544(5) 0.042(4) Uani 1 1 d . . . . .
O25 O 0.3114(8) 0.6925(10) 0.4452(6) 0.062(5) Uani 1 1 d . . . . .
O26 O 0.2316(6) 0.9747(8) 0.4119(5) 0.038(4) Uani 1 1 d . . . . .
O27 O 0.2289(6) 0.8319(9) 0.4513(5) 0.037(3) Uani 1 1 d . . . . .
O28 O 0.2071(6) 0.8394(9) 0.3628(5) 0.040(4) Uani 1 1 d . . . . .
O29 O 0.3056(6) 0.8635(9) 0.4034(5) 0.044(4) Uani 1 1 d . . . . .
O30 O 0.3429(7) 0.8636(10) 0.5032(6) 0.054(4) Uani 1 1 d . . . . .
O31 O 0.2434(8) 0.5754(10) 0.4882(6) 0.062(5) Uani 1 1 d . . . . .
O32 O 0.0850(7) 1.1051(11) 0.4331(6) 0.057(5) Uani 1 1 d . . . . .
O33 O 0.2037(7) 0.9095(11) 0.2269(6) 0.056(5) Uani 1 1 d . . . . .
O34 O 0.2876(7) 0.8835(10) 0.3023(6) 0.055(4) Uani 1 1 d . . . . .
O35 O 0.2003(7) 0.5918(10) 0.3151(6) 0.060(5) Uani 1 1 d . . . . .
O36 O 0.3474(7) 1.0107(10) 0.4623(5) 0.054(4) Uani 1 1 d . . . . .
O37 O 0.2516(8) 1.1692(11) 0.3188(6) 0.059(5) Uani 1 1 d . . . . .
O38 O 0.3970(7) 0.9475(12) 0.2975(6) 0.062(5) Uani 1 1 d . . . . .
O39 O 0.3945(8) 0.6350(11) 0.3880(8) 0.076(6) Uani 1 1 d . . . . .
O1W O 0.9733(15) 0.7483(18) 0.5342(16) 0.197(19) Uani 1 1 d . . . . .
W1 W 0.20141(5) 0.69229(6) 0.33861(4) 0.0456(3) Uani 1 1 d . . . . .
W2 W 0.20216(4) 0.88572(6) 0.28444(3) 0.0407(2) Uani 1 1 d . . . . .
W3 W 0.13638(4) 0.82802(6) 0.48176(4) 0.0465(3) Uani 1 1 d . . . . .
W4 W 0.14128(4) 1.04135(6) 0.42329(4) 0.0447(3) Uani 1 1 d . . . . .
W5 W 0.24701(4) 1.08206(6) 0.35465(4) 0.0431(3) Uani 1 1 d . . . . .
W6 W 0.27952(5) 1.07234(6) 0.47370(4) 0.0490(3) Uani 1 1 d . . . . .
W7 W 0.35389(4) 0.91738(7) 0.33843(4) 0.0487(3) Uani 1 1 d . . . . .
W8 W 0.38793(4) 0.90700(7) 0.45819(4) 0.0518(3) Uani 1 1 d . . . . .
W9 W 0.27477(5) 0.86195(6) 0.53307(4) 0.0479(3) Uani 1 1 d . . . . .
W10 W 0.35325(5) 0.72446(7) 0.39472(4) 0.0541(3) Uani 1 1 d . . . . .
W11 W 0.24020(5) 0.67965(6) 0.46833(4) 0.0475(3) Uani 1 1 d . . . . .
Nd1 Nd 0.07010(5) 0.83964(8) 0.34354(5) 0.0407(3) Uani 1 1 d . . . . .
P1 P 0.2428(2) 0.8768(3) 0.40715(19) 0.0298(12) Uani 1 1 d . . . . .
N11 N -0.0107(10) 0.9245(14) 0.3839(8) 0.064(6) Uani 1 1 d . . . . .
N20 N 0.0017(8) 0.9447(12) 0.2890(7) 0.044(5) Uani 1 1 d . . . . .
N31 N -0.0109(9) 0.7261(13) 0.3525(7) 0.063(6) Uani 1 1 d D . . . .
N40 N 0.0228(8) 0.7531(11) 0.2668(8) 0.060(6) Uani 1 1 d D . . . .
N201 N 0.1942(11) 0.3797(16) 0.4006(9) 0.074(7) Uani 1 1 d . U . . .
N301 N 0.3206(8) 0.8502(14) 0.1524(7) 0.163(16) Uani 1 1 d D U . . .
C12 C -0.0178(12) 0.9165(19) 0.4274(10) 0.065(8) Uani 1 1 d . . . . .
H12 H 0.007273 0.880773 0.445850 0.077 Uiso 1 1 calc R U . . .
C13 C -0.0592(12) 0.956(2) 0.4492(12) 0.076(9) Uani 1 1 d . . . . .
H13 H -0.062164 0.947744 0.480974 0.091 Uiso 1 1 calc R U . . .
C14 C -0.0973(13) 1.0104(19) 0.4208(10) 0.070(8) Uani 1 1 d . U . . .
H14 H -0.124004 1.042019 0.434782 0.084 Uiso 1 1 calc R U . . .
C15 C -0.1304(14) 1.073(2) 0.3453(12) 0.081(9) Uani 1 1 d . U . . .
H15 H -0.157568 1.106476 0.357740 0.097 Uiso 1 1 calc R U . . .
C16 C -0.1249(14) 1.079(2) 0.3004(12) 0.080(9) Uani 1 1 d . U . . .
H16 H -0.150825 1.113512 0.281777 0.096 Uiso 1 1 calc R U . . .
C17 C -0.0713(13) 1.0491(17) 0.2313(10) 0.060(7) Uani 1 1 d . . . . .
H17 H -0.093757 1.086415 0.211578 0.072 Uiso 1 1 calc R U . . .
C18 C -0.0287(14) 1.0067(19) 0.2162(10) 0.070(9) Uani 1 1 d . . . . .
H18 H -0.023690 1.009910 0.184513 0.084 Uiso 1 1 calc R U . . .
C19 C 0.0072(12) 0.9595(17) 0.2452(9) 0.056(7) Uani 1 1 d . . . . .
H19 H 0.038290 0.935547 0.233179 0.068 Uiso 1 1 calc R U . . .
C21 C -0.0499(10) 0.9743(15) 0.3552(8) 0.043(6) Uani 1 1 d . . . . .
C22 C -0.0957(12) 1.0170(18) 0.3751(10) 0.064(7) Uani 1 1 d . U . . .
C23 C -0.0813(11) 1.0361(18) 0.2775(12) 0.068(8) Uani 1 1 d . . . . .
C24 C -0.0437(12) 0.9842(16) 0.3064(9) 0.055(7) Uani 1 1 d . . . . .
C32 C -0.0238(15) 0.707(2) 0.3959(10) 0.103(12) Uani 1 1 d D U . . .
H32 H 0.000043 0.728037 0.421438 0.123 Uiso 1 1 calc R U . . .
C33 C -0.0702(15) 0.657(3) 0.4055(14) 0.131(15) Uani 1 1 d D U . . .
H33 H -0.079570 0.648944 0.435803 0.157 Uiso 1 1 calc R U . . .
C34 C -0.1014(17) 0.620(3) 0.3659(11) 0.120(14) Uani 1 1 d D U . . .
H34 H -0.132806 0.585983 0.369635 0.144 Uiso 1 1 calc R U . . .
C35 C -0.1192(15) 0.593(2) 0.2814(10) 0.103(12) Uani 1 1 d D U . . .
H35 H -0.150763 0.559333 0.284918 0.123 Uiso 1 1 calc R U . . .
C36 C -0.1008(14) 0.607(2) 0.2376(13) 0.120(14) Uani 1 1 d D U . . .
H36 H -0.119665 0.579026 0.211681 0.144 Uiso 1 1 calc R U . . .
C37 C -0.0338(14) 0.682(2) 0.1876(11) 0.103(12) Uani 1 1 d D U . . .
H37 H -0.056157 0.663167 0.160487 0.124 Uiso 1 1 calc R U . . .
C38 C 0.0164(13) 0.725(2) 0.1808(10) 0.096(11) Uani 1 1 d D U . . .
H38 H 0.031804 0.728408 0.152481 0.116 Uiso 1 1 calc R U . . .
C39 C 0.0398(12) 0.7616(17) 0.2238(8) 0.063(7) Uani 1 1 d D U . . .
H39 H 0.071265 0.796592 0.222334 0.075 Uiso 1 1 calc R U . . .
C41 C -0.0412(10) 0.6899(15) 0.3145(7) 0.054(7) Uani 1 1 d D U . . .
C42 C -0.0862(14) 0.633(2) 0.3205(11) 0.116(13) Uani 1 1 d D U . . .
C43 C -0.0543(11) 0.6632(17) 0.2301(8) 0.069(8) Uani 1 1 d D U . . .
C44 C -0.0229(9) 0.7011(16) 0.2696(7) 0.065(8) Uani 1 1 d D U . . .
N101 N 0.5691(10) 0.5645(16) 0.8759(7) 0.080 Uiso 1 1 d D U . . .
C111 C 0.5562(11) 0.5942(12) 0.9199(10) 0.080 Uiso 1 1 d D U . . .
H11A H 0.583193 0.570406 0.944724 0.096 Uiso 1 1 calc R U . . .
H11B H 0.518574 0.574757 0.924861 0.096 Uiso 1 1 calc R U . . .
C112 C 0.5585(14) 0.6936(12) 0.9221(9) 0.080 Uiso 1 1 d D U . . .
H11C H 0.528813 0.718269 0.899790 0.096 Uiso 1 1 calc R U . . .
H11D H 0.594944 0.714183 0.914545 0.096 Uiso 1 1 calc R U . . .
C113 C 0.5496(14) 0.7198(13) 0.9751(11) 0.080 Uiso 1 1 d D U . . .
H11E H 0.512205 0.705025 0.983018 0.096 Uiso 1 1 calc R U . . .
H11F H 0.578796 0.696914 0.998449 0.096 Uiso 1 1 calc R U . . .
C114 C 0.5566(13) 0.8168(11) 0.9662(9) 0.080 Uiso 1 1 d D U . . .
H11G H 0.556255 0.847659 0.995235 0.120 Uiso 1 1 calc R U . . .
H11H H 0.525859 0.836493 0.943803 0.120 Uiso 1 1 calc R U . . .
H11I H 0.591960 0.826752 0.954076 0.120 Uiso 1 1 calc R U . . .
C121 C 0.6360(9) 0.5671(15) 0.8725(11) 0.080 Uiso 1 1 d D U . . .
H12A H 0.650790 0.548611 0.903979 0.096 Uiso 1 1 calc R U . . .
H12B H 0.640066 0.517037 0.852965 0.096 Uiso 1 1 calc R U . . .
C122 C 0.6859(8) 0.6227(12) 0.8599(10) 0.080 Uiso 1 1 d D U . . .
H12C H 0.680481 0.680025 0.871918 0.096 Uiso 1 1 calc R U . . .
H12D H 0.682021 0.627209 0.825891 0.096 Uiso 1 1 calc R U . . .
C123 C 0.7484(9) 0.5972(18) 0.8763(9) 0.080 Uiso 1 1 d D U . . .
H12E H 0.753586 0.573105 0.907799 0.096 Uiso 1 1 calc R U . . .
H12F H 0.774746 0.644315 0.874057 0.096 Uiso 1 1 calc R U . . .
C131 C 0.5652(9) 0.4566(17) 0.8896(11) 0.080 Uiso 1 1 d D U . . .
H13A H 0.583940 0.421613 0.868081 0.096 Uiso 1 1 calc R U . . .
H13B H 0.582379 0.445505 0.921546 0.096 Uiso 1 1 calc R U . . .
C132 C 0.5011(9) 0.4389(13) 0.8841(8) 0.080 Uiso 1 1 d D U . . .
H13C H 0.481997 0.462784 0.855136 0.096 Uiso 1 1 calc R U . . .
H13D H 0.483608 0.460737 0.910634 0.096 Uiso 1 1 calc R U . . .
C133 C 0.5019(9) 0.3396(14) 0.8831(11) 0.080 Uiso 1 1 d D U . . .
H13E H 0.529143 0.317580 0.908315 0.096 Uiso 1 1 calc R U . . .
H13F H 0.512463 0.319282 0.853355 0.096 Uiso 1 1 calc R U . . .
C201 C 0.1561(13) 0.457(2) 0.4076(12) 0.080 Uiso 1 1 d . U . . .
H20A H 0.156953 0.496726 0.381353 0.096 Uiso 1 1 calc R U . . .
H20B H 0.171180 0.487547 0.436077 0.096 Uiso 1 1 calc R U . . .
C202 C 0.0944(13) 0.431(2) 0.4111(12) 0.080 Uiso 1 1 d . U . . .
H20C H 0.078207 0.404805 0.381849 0.096 Uiso 1 1 calc R U . . .
H20D H 0.093439 0.389553 0.436181 0.096 Uiso 1 1 calc R U . . .
C203 C 0.0598(14) 0.510(2) 0.4210(9) 0.080 Uiso 1 1 d D U . . .
H20E H 0.019839 0.496246 0.413110 0.096 Uiso 1 1 calc R U . . .
H20F H 0.068915 0.556167 0.400725 0.096 Uiso 1 1 calc R U . . .
C204 C 0.0698(13) 0.540(2) 0.4726(9) 0.080 Uiso 1 1 d D U . . .
H20G H 0.050603 0.502638 0.491900 0.120 Uiso 1 1 calc R U . . .
H20H H 0.055251 0.597721 0.474607 0.120 Uiso 1 1 calc R U . . .
H20I H 0.109744 0.540133 0.483234 0.120 Uiso 1 1 calc R U . . .
C211 C 0.1751(14) 0.329(2) 0.3553(11) 0.080 Uiso 1 1 d . U . . .
H21A H 0.198128 0.277191 0.355150 0.096 Uiso 1 1 calc R U . . .
H21B H 0.136014 0.310923 0.355595 0.096 Uiso 1 1 calc R U . . .
C212 C 0.1796(14) 0.3768(19) 0.3125(9) 0.080 Uiso 1 1 d D U . . .
H21C H 0.219173 0.387891 0.309473 0.096 Uiso 1 1 calc R U . . .
H21D H 0.160347 0.431677 0.313779 0.096 Uiso 1 1 calc R U . . .
C213 C 0.1523(13) 0.3248(19) 0.2697(8) 0.080 Uiso 1 1 d D U . . .
H21E H 0.111551 0.332339 0.267913 0.096 Uiso 1 1 calc R U . . .
H21F H 0.160038 0.264518 0.276560 0.096 Uiso 1 1 calc R U . . .
C214 C 0.1692(13) 0.343(2) 0.2202(9) 0.080 Uiso 1 1 d D U . . .
H21G H 0.176283 0.403253 0.217018 0.120 Uiso 1 1 calc R U . . .
H21H H 0.138847 0.325602 0.196769 0.120 Uiso 1 1 calc R U . . .
H21I H 0.202864 0.311099 0.216019 0.120 Uiso 1 1 calc R U . . .
C221 C 0.2496(13) 0.422(2) 0.3964(12) 0.080 Uiso 1 1 d . U . . .
H22A H 0.259239 0.458877 0.423376 0.096 Uiso 1 1 calc R U . . .
H22B H 0.245755 0.457204 0.368423 0.096 Uiso 1 1 calc R U . . .
C222 C 0.2970(11) 0.3591(19) 0.3938(12) 0.080 Uiso 1 1 d D U . . .
H22C H 0.287680 0.322416 0.366490 0.096 Uiso 1 1 calc R U . . .
H22D H 0.300415 0.322728 0.421503 0.096 Uiso 1 1 calc R U . . .
C223 C 0.3549(11) 0.4028(19) 0.3903(9) 0.080 Uiso 1 1 d D U . . .
H22E H 0.384821 0.360197 0.395347 0.096 Uiso 1 1 calc R U . . .
H22F H 0.361780 0.445874 0.414843 0.096 Uiso 1 1 calc R U . . .
C224 C 0.3567(13) 0.4461(19) 0.3417(9) 0.080 Uiso 1 1 d D U . . .
H22G H 0.378915 0.411500 0.323070 0.120 Uiso 1 1 calc R U . . .
H22H H 0.373445 0.502101 0.346085 0.120 Uiso 1 1 calc R U . . .
H22I H 0.318761 0.451369 0.325870 0.120 Uiso 1 1 calc R U . . .
C231 C 0.1967(14) 0.320(2) 0.4414(11) 0.080 Uiso 1 1 d . U . . .
H23A H 0.219422 0.270646 0.434408 0.096 Uiso 1 1 calc R U . . .
H23B H 0.158540 0.298878 0.443116 0.096 Uiso 1 1 calc R U . . .
C232 C 0.2206(14) 0.353(2) 0.4914(11) 0.080 Uiso 1 1 d . U . . .
H23C H 0.209528 0.412218 0.494690 0.096 Uiso 1 1 calc R U . . .
H23D H 0.261732 0.350268 0.494933 0.096 Uiso 1 1 calc R U . . .
C234 C 0.2337(13) 0.3414(19) 0.5739(9) 0.080 Uiso 1 1 d D U . . .
H23E H 0.271568 0.318730 0.577344 0.120 Uiso 1 1 calc R U . . .
H23F H 0.216680 0.330583 0.602047 0.120 Uiso 1 1 calc R U . . .
H23G H 0.234830 0.402228 0.568390 0.120 Uiso 1 1 calc R U . . .
C301 C 0.3270(11) 0.9354(11) 0.1770(11) 0.080 Uiso 1 1 d D U . . .
H30A H 0.366941 0.931092 0.189008 0.096 Uiso 1 1 calc R U . . .
H30B H 0.307761 0.921226 0.204007 0.096 Uiso 1 1 calc R U . . .
C302 C 0.3213(14) 1.0339(12) 0.1792(10) 0.080 Uiso 1 1 d D U . . .
H30C H 0.296818 1.049711 0.150848 0.096 Uiso 1 1 calc R U . . .
H30D H 0.358611 1.056204 0.175356 0.096 Uiso 1 1 calc R U . . .
C303 C 0.3006(13) 1.0883(15) 0.2189(10) 0.080 Uiso 1 1 d D U . . .
H30E H 0.307846 1.058240 0.248765 0.096 Uiso 1 1 calc R U . . .
H30F H 0.260114 1.098849 0.212336 0.096 Uiso 1 1 calc R U . . .
C304 C 0.3337(13) 1.1742(16) 0.2211(11) 0.080 Uiso 1 1 d D U . . .
H30G H 0.355131 1.180465 0.251580 0.120 Uiso 1 1 calc R U . . .
H30H H 0.307364 1.221129 0.215638 0.120 Uiso 1 1 calc R U . . .
H30I H 0.358985 1.174464 0.197401 0.120 Uiso 1 1 calc R U . . .
C311 C 0.3452(9) 0.8807(16) 0.1091(8) 0.080 Uiso 1 1 d D U . . .
H31A H 0.314509 0.916215 0.094214 0.096 Uiso 1 1 calc R U . . .
H31B H 0.343232 0.828559 0.090342 0.096 Uiso 1 1 calc R U . . .
C312 C 0.3974(11) 0.9256(16) 0.0928(7) 0.080 Uiso 1 1 d D U . . .
H31C H 0.428080 0.927993 0.118511 0.096 Uiso 1 1 calc R U . . .
H31D H 0.387786 0.983930 0.082805 0.096 Uiso 1 1 calc R U . . .
C313 C 0.4161(11) 0.8735(14) 0.0514(8) 0.080 Uiso 1 1 d D U . . .
H31E H 0.454294 0.851711 0.059667 0.096 Uiso 1 1 calc R U . . .
H31F H 0.390799 0.825052 0.044145 0.096 Uiso 1 1 calc R U . . .
C321 C 0.2574(8) 0.8327(14) 0.1457(9) 0.080 Uiso 1 1 d D U . . .
H32A H 0.245507 0.833760 0.176929 0.096 Uiso 1 1 calc R U . . .
H32B H 0.253054 0.773647 0.134873 0.096 Uiso 1 1 calc R U . . .
C322 C 0.2125(9) 0.8852(16) 0.1140(10) 0.080 Uiso 1 1 d D U . . .
H32C H 0.205094 0.939409 0.128861 0.096 Uiso 1 1 calc R U . . .
H32D H 0.225526 0.897026 0.083828 0.096 Uiso 1 1 calc R U . . .
C323 C 0.1585(9) 0.8292(17) 0.1075(11) 0.080 Uiso 1 1 d D U . . .
H32E H 0.161533 0.789932 0.081609 0.096 Uiso 1 1 calc R U . . .
H32F H 0.157953 0.794612 0.135659 0.096 Uiso 1 1 calc R U . . .
C324 C 0.1009(11) 0.8760(19) 0.0979(11) 0.080 Uiso 1 1 d D U . . .
H32G H 0.102586 0.928972 0.115199 0.120 Uiso 1 1 calc R U . . .
H32H H 0.071541 0.840181 0.107656 0.120 Uiso 1 1 calc R U . . .
H32I H 0.092774 0.887880 0.064853 0.120 Uiso 1 1 calc R U . . .
C331 C 0.3585(11) 0.7821(12) 0.1778(9) 0.080 Uiso 1 1 d D U . . .
H33A H 0.390813 0.808381 0.196551 0.096 Uiso 1 1 calc R U . . .
H33B H 0.372406 0.742884 0.155453 0.096 Uiso 1 1 calc R U . . .
C332 C 0.3212(9) 0.7342(14) 0.2095(9) 0.080 Uiso 1 1 d D U . . .
H33C H 0.288307 0.708393 0.191273 0.096 Uiso 1 1 calc R U . . .
H33D H 0.308720 0.771861 0.233198 0.096 Uiso 1 1 calc R U . . .
C333 C 0.3633(8) 0.6651(14) 0.2317(11) 0.080 Uiso 1 1 d D U . . .
H33E H 0.385890 0.687808 0.259441 0.096 Uiso 1 1 calc R U . . .
H33F H 0.388634 0.647435 0.209319 0.096 Uiso 1 1 calc R U . . .
C334 C 0.3273(12) 0.5874(13) 0.2450(10) 0.080 Uiso 1 1 d D U . . .
H33G H 0.289587 0.606474 0.248459 0.120 Uiso 1 1 calc R U . . .
H33H H 0.344466 0.563145 0.274185 0.120 Uiso 1 1 calc R U . . .
H33I H 0.325726 0.544717 0.220695 0.120 Uiso 1 1 calc R U . . .
C233 C 0.1980(13) 0.297(2) 0.5315(9) 0.080 Uiso 1 1 d D U . . .
H23H H 0.157477 0.304215 0.532298 0.096 Uiso 1 1 calc R U . . .
H23I H 0.207055 0.236659 0.529161 0.096 Uiso 1 1 calc R U . . .
C134 C 0.4412(10) 0.3085(15) 0.8895(11) 0.080 Uiso 1 1 d D U . . .
H13G H 0.413783 0.342751 0.870312 0.120 Uiso 1 1 calc R U . . .
H13H H 0.435289 0.314189 0.921947 0.120 Uiso 1 1 calc R U . . .
H13I H 0.436954 0.249294 0.880238 0.120 Uiso 1 1 calc R U . . .
C103 C 0.5190(14) 0.5815(13) 0.7447(7) 0.080 Uiso 1 1 d D U . . .
H10C H 0.545095 0.559713 0.724051 0.096 Uiso 1 1 calc R U . . .
H10D H 0.482186 0.558164 0.732495 0.096 Uiso 1 1 calc R U . . .
C104 C 0.5136(13) 0.6788(13) 0.7318(7) 0.080 Uiso 1 1 d D U . . .
H10E H 0.511544 0.711959 0.759812 0.120 Uiso 1 1 calc R U . . .
H10F H 0.479787 0.687916 0.710260 0.120 Uiso 1 1 calc R U . . .
H10G H 0.546101 0.696438 0.717296 0.120 Uiso 1 1 calc R U . . .
C102 C 0.5352(13) 0.5298(12) 0.7914(7) 0.080 Uiso 1 1 d D U . . .
H10H H 0.506707 0.486647 0.795494 0.096 Uiso 1 1 calc R U . . .
H10I H 0.571644 0.501598 0.791299 0.096 Uiso 1 1 calc R U . . .
C124 C 0.7516(9) 0.5283(16) 0.8375(10) 0.080 Uiso 1 1 d D U . . .
H12G H 0.723270 0.540032 0.811453 0.120 Uiso 1 1 calc R U . . .
H12H H 0.745089 0.472398 0.850092 0.120 Uiso 1 1 calc R U . . .
H12I H 0.788558 0.529675 0.827112 0.120 Uiso 1 1 calc R U . . .
C314 C 0.4141(13) 0.9335(18) 0.0084(7) 0.080 Uiso 1 1 d D U . . .
H31G H 0.379207 0.965410 0.005098 0.120 Uiso 1 1 calc R U . . .
H31H H 0.416309 0.899917 -0.019420 0.120 Uiso 1 1 calc R U . . .
H31I H 0.445575 0.972707 0.012801 0.120 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
C101 N101 1.491(10) . ?
C101 C102 1.552(10) . ?
O1 W6 1.900(16) . ?
O1 W9 1.916(15) . ?
O2 W6 1.900(15) . ?
O2 W4 1.963(14) . ?
O3 W6 1.870(17) . ?
O3 W5 1.928(17) . ?
O4 W6 1.691(17) . ?
O5 W8 1.675(17) . ?
O6 W4 1.920(15) . ?
O6 W5 1.941(16) . ?
O7 W4 1.843(14) . ?
O7 Nd1 2.396(14) . ?
O8 W4 1.889(14) . ?
O8 W3 1.948(14) . ?
O9 W2 1.779(15) . ?
O9 Nd1 2.360(15) . ?
O10 W3 1.810(14) . ?
O10 Nd1 2.358(15) . ?
O11 W11 1.898(15) . ?
O11 W1 1.919(15) . ?
O12 W1 1.811(16) . ?
O12 Nd1 2.401(14) . ?
O13 W1 1.876(15) . ?
O13 W2 1.944(15) . ?
O14 W3 1.743(18) . ?
O15 W9 1.853(15) . ?
O15 W3 1.984(14) . ?
O16 W3 1.910(15) . ?
O16 W11 1.909(16) . ?
O17 W11 1.917(16) . ?
O17 W9 1.930(15) . ?
O18 W9 1.689(17) . ?
O19 W5 1.895(14) . ?
O19 W2 1.937(14) . ?
O20 W7 1.906(15) . ?
O20 W5 1.912(14) . ?
O21 W8 1.867(17) . ?
O21 W7 1.969(15) . ?
O22 W10 1.909(16) . ?
O22 W8 1.936(18) . ?
O23 W10 1.907(18) . ?
O23 W7 1.932(17) . ?
O24 W10 1.873(15) . ?
O24 W1 2.024(15) . ?
O25 W11 1.90(2) . ?
O25 W10 1.92(2) . ?
O26 P1 1.553(14) . ?
O26 W5 2.400(13) . ?
O26 W4 2.438(15) . ?
O26 W6 2.497(13) . ?
O27 P1 1.516(15) . ?
O27 W11 2.426(14) . ?
O27 W3 2.461(14) . ?
O27 W9 2.501(13) . ?
O28 P1 1.551(13) . ?
O28 W2 2.345(14) . ?
O28 W1 2.389(13) . ?
O29 P1 1.522(15) . ?
O29 W8 2.446(14) . ?
O29 W7 2.450(16) . ?
O29 W10 2.467(14) . ?
O30 W8 1.896(18) . ?
O30 W9 1.921(18) . ?
O31 W11 1.717(15) . ?
O32 W4 1.713(16) . ?
O33 W2 1.693(16) . ?
O34 W7 1.850(17) . ?
O34 W2 2.030(17) . ?
O35 W1 1.701(16) . ?
O36 W8 1.888(17) . ?
O36 W6 1.938(17) . ?
O37 W5 1.711(16) . ?
O38 W7 1.713(18) . ?
O39 W10 1.726(17) . ?
Nd1 N31 2.64(2) . ?
Nd1 N20 2.669(18) . ?
Nd1 N11 2.70(3) . ?
Nd1 N40 2.70(2) . ?
N11 C12 1.28(3) . ?
N11 C21 1.40(3) . ?
N20 C19 1.30(3) . ?
N20 C24 1.38(3) . ?
N31 C32 1.349(10) . ?
N31 C41 1.351(10) . ?
N40 C39 1.348(10) . ?
N40 C44 1.364(10) . ?
N201 C221 1.48(4) . ?
N201 C231 1.49(4) . ?
N201 C201 1.54(4) . ?
N201 C211 1.54(4) . ?
N301 C301 1.500(10) . ?
N301 C311 1.510(10) . ?
N301 C331 1.516(10) . ?
N301 C321 1.515(10) . ?
C12 C13 1.37(4) . ?
C13 C14 1.42(4) . ?
C14 C22 1.32(4) . ?
C15 C16 1.31(4) . ?
C15 C22 1.41(4) . ?
C16 C23 1.46(4) . ?
C17 C18 1.32(4) . ?
C17 C23 1.39(4) . ?
C18 C19 1.34(4) . ?
C21 C24 1.43(3) . ?
C21 C22 1.45(4) . ?
C23 C24 1.40(4) . ?
C32 C33 1.403(10) . ?
C33 C34 1.398(10) . ?
C34 C42 1.405(10) . ?
C35 C36 1.394(10) . ?
C35 C42 1.430(10) . ?
C36 C43 1.441(10) . ?
C37 C43 1.396(10) . ?
C37 C38 1.402(10) . ?
C38 C39 1.409(10) . ?
C41 C42 1.410(10) . ?
C41 C44 1.418(10) . ?
C43 C44 1.405(10) . ?
N101 C111 1.41(3) . ?
N101 C121 1.60(3) . ?
N101 C131 1.73(3) . ?
C111 C112 1.548(10) . ?
C112 C113 1.61(4) . ?
C113 C114 1.543(10) . ?
C121 C122 1.544(10) . ?
C122 C123 1.551(7) . ?
C123 C124 1.552(10) . ?
C131 C132 1.535(10) . ?
C132 C133 1.546(10) . ?
C133 C134 1.552(10) . ?
C201 C202 1.54(4) . ?
C202 C203 1.52(4) . ?
C203 C204 1.541(10) . ?
C211 C212 1.45(4) . ?
C212 C213 1.542(10) . ?
C213 C214 1.546(10) . ?
C221 C222 1.50(4) . ?
C222 C223 1.547(10) . ?
C223 C224 1.550(10) . ?
C231 C232 1.56(4) . ?
C232 C233 1.58(4) . ?
C234 C233 1.551(10) . ?
C301 C302 1.539(10) . ?
C302 C303 1.545(10) . ?
C303 C304 1.548(10) . ?
C311 C312 1.545(10) . ?
C312 C313 1.545(10) . ?
C313 C314 1.540(10) . ?
C321 C322 1.545(10) . ?
C322 C323 1.543(10) . ?
C323 C324 1.543(10) . ?
C331 C332 1.536(10) . ?
C332 C333 1.550(10) . ?
C333 C334 1.553(10) . ?
C103 C104 1.560(10) . ?
C103 C102 1.567(10) . ?

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
N101 C101 C102 111.2(19) . . ?
W6 O1 W9 151.2(9) . . ?
W6 O2 W4 126.7(8) . . ?
W6 O3 W5 127.3(9) . . ?
W4 O6 W5 125.4(8) . . ?
W4 O7 Nd1 152.4(8) . . ?
W4 O8 W3 152.2(9) . . ?
W2 O9 Nd1 133.4(7) . . ?
W3 O10 Nd1 155.9(8) . . ?
W11 O11 W1 154.0(8) . . ?
W1 O12 Nd1 134.1(7) . . ?
W1 O13 W2 124.8(8) . . ?
W9 O15 W3 129.4(8) . . ?
W3 O16 W11 128.0(8) . . ?
W11 O17 W9 126.3(7) . . ?
W5 O19 W2 154.6(9) . . ?
W7 O20 W5 148.4(9) . . ?
W8 O21 W7 126.6(9) . . ?
W10 O22 W8 125.4(8) . . ?
W10 O23 W7 125.1(9) . . ?
W10 O24 W1 153.6(8) . . ?
W11 O25 W10 148.8(9) . . ?
P1 O26 W5 125.4(8) . . ?
P1 O26 W4 126.2(8) . . ?
W5 O26 W4 90.3(4) . . ?
P1 O26 W6 126.2(7) . . ?
W5 O26 W6 88.0(4) . . ?
W4 O26 W6 88.8(5) . . ?
P1 O27 W11 126.0(8) . . ?
P1 O27 W3 127.0(8) . . ?
W11 O27 W3 89.2(5) . . ?
P1 O27 W9 125.4(7) . . ?
W11 O27 W9 88.3(4) . . ?
W3 O27 W9 88.7(5) . . ?
P1 O28 W2 128.7(8) . . ?
P1 O28 W1 127.1(8) . . ?
W2 O28 W1 91.3(5) . . ?
P1 O29 W8 129.0(9) . . ?
P1 O29 W7 124.1(8) . . ?
W8 O29 W7 88.9(5) . . ?
P1 O29 W10 126.3(8) . . ?
W8 O29 W10 88.1(5) . . ?
W7 O29 W10 87.7(5) . . ?
W8 O30 W9 152.0(9) . . ?
W7 O34 W2 152.9(10) . . ?
W8 O36 W6 150.9(10) . . ?
O35 W1 O12 100.3(7) . . ?
O35 W1 O13 101.7(8) . . ?
O12 W1 O13 92.8(7) . . ?
O35 W1 O11 102.3(8) . . ?
O12 W1 O11 90.9(7) . . ?
O13 W1 O11 154.7(6) . . ?
O35 W1 O24 97.0(7) . . ?
O12 W1 O24 162.1(6) . . ?
O13 W1 O24 87.8(6) . . ?
O11 W1 O24 81.3(6) . . ?
O35 W1 O28 172.9(7) . . ?
O12 W1 O28 82.1(6) . . ?
O13 W1 O28 71.4(6) . . ?
O11 W1 O28 84.3(6) . . ?
O24 W1 O28 81.1(5) . . ?
O33 W2 O9 99.8(7) . . ?
O33 W2 O19 101.0(7) . . ?
O9 W2 O19 94.5(7) . . ?
O33 W2 O13 103.1(7) . . ?
O9 W2 O13 92.0(7) . . ?
O19 W2 O13 153.6(6) . . ?
O33 W2 O34 96.2(7) . . ?
O9 W2 O34 164.0(6) . . ?
O19 W2 O34 81.6(6) . . ?
O13 W2 O34 85.1(6) . . ?
O33 W2 O28 173.3(7) . . ?
O9 W2 O28 84.3(6) . . ?
O19 W2 O28 83.8(5) . . ?
O13 W2 O28 71.4(5) . . ?
O34 W2 O28 79.8(6) . . ?
O14 W3 O10 102.6(8) . . ?
O14 W3 O16 103.8(8) . . ?
O10 W3 O16 91.6(7) . . ?
O14 W3 O8 102.0(7) . . ?
O10 W3 O8 88.4(7) . . ?
O16 W3 O8 153.6(7) . . ?
O14 W3 O15 97.9(7) . . ?
O10 W3 O15 159.5(7) . . ?
O16 W3 O15 84.5(6) . . ?
O8 W3 O15 86.4(6) . . ?
O14 W3 O27 167.3(7) . . ?
O10 W3 O27 89.3(6) . . ?
O16 W3 O27 71.0(6) . . ?
O8 W3 O27 82.6(5) . . ?
O15 W3 O27 70.4(5) . . ?
O32 W4 O7 102.4(8) . . ?
O32 W4 O8 102.5(7) . . ?
O7 W4 O8 90.0(7) . . ?
O32 W4 O6 101.8(7) . . ?
O7 W4 O6 86.6(6) . . ?
O8 W4 O6 155.7(6) . . ?
O32 W4 O2 99.1(7) . . ?
O7 W4 O2 158.2(7) . . ?
O8 W4 O2 89.0(7) . . ?
O6 W4 O2 85.5(7) . . ?
O32 W4 O26 169.5(7) . . ?
O7 W4 O26 85.8(6) . . ?
O8 W4 O26 83.9(5) . . ?
O6 W4 O26 71.8(5) . . ?
O2 W4 O26 72.4(6) . . ?
O37 W5 O19 102.5(7) . . ?
O37 W5 O20 102.6(8) . . ?
O19 W5 O20 86.7(7) . . ?
O37 W5 O3 102.3(8) . . ?
O19 W5 O3 155.2(7) . . ?
O20 W5 O3 89.2(7) . . ?
O37 W5 O6 99.4(7) . . ?
O19 W5 O6 89.7(6) . . ?
O20 W5 O6 158.0(6) . . ?
O3 W5 O6 85.0(7) . . ?
O37 W5 O26 170.7(7) . . ?
O19 W5 O26 82.3(6) . . ?
O20 W5 O26 85.5(6) . . ?
O3 W5 O26 73.1(6) . . ?
O6 W5 O26 72.4(6) . . ?
O4 W6 O3 103.5(8) . . ?
O4 W6 O1 100.5(8) . . ?
O3 W6 O1 156.0(7) . . ?
O4 W6 O2 100.8(8) . . ?
O3 W6 O2 88.0(7) . . ?
O1 W6 O2 88.3(7) . . ?
O4 W6 O36 103.5(8) . . ?
O3 W6 O36 88.6(7) . . ?
O1 W6 O36 85.1(7) . . ?
O2 W6 O36 155.6(6) . . ?
O4 W6 O26 171.1(7) . . ?
O3 W6 O26 71.6(6) . . ?
O1 W6 O26 84.7(5) . . ?
O2 W6 O26 72.0(6) . . ?
O36 W6 O26 84.0(6) . . ?
O38 W7 O34 103.6(8) . . ?
O38 W7 O20 102.0(8) . . ?
O34 W7 O20 87.4(7) . . ?
O38 W7 O23 99.9(8) . . ?
O34 W7 O23 91.5(7) . . ?
O20 W7 O23 157.7(7) . . ?
O38 W7 O21 102.1(8) . . ?
O34 W7 O21 154.3(7) . . ?
O20 W7 O21 86.4(7) . . ?
O23 W7 O21 84.9(7) . . ?
O38 W7 O29 170.9(7) . . ?
O34 W7 O29 83.2(6) . . ?
O20 W7 O29 84.1(6) . . ?
O23 W7 O29 73.6(6) . . ?
O21 W7 O29 71.4(6) . . ?
O5 W8 O21 103.2(9) . . ?
O5 W8 O36 100.7(8) . . ?
O21 W8 O36 88.5(7) . . ?
O5 W8 O30 101.8(9) . . ?
O21 W8 O30 155.0(7) . . ?
O36 W8 O30 85.9(7) . . ?
O5 W8 O22 101.9(8) . . ?
O21 W8 O22 88.3(7) . . ?
O36 W8 O22 157.3(6) . . ?
O30 W8 O22 87.6(7) . . ?
O5 W8 O29 173.6(7) . . ?
O21 W8 O29 73.0(6) . . ?
O36 W8 O29 84.5(6) . . ?
O30 W8 O29 82.2(6) . . ?
O22 W8 O29 73.1(6) . . ?
O18 W9 O15 103.0(8) . . ?
O18 W9 O1 102.4(8) . . ?
O15 W9 O1 90.2(7) . . ?
O18 W9 O30 102.8(8) . . ?
O15 W9 O30 154.2(6) . . ?
O1 W9 O30 84.9(7) . . ?
O18 W9 O17 100.6(8) . . ?
O15 W9 O17 88.4(6) . . ?
O1 W9 O17 156.6(6) . . ?
O30 W9 O17 86.2(7) . . ?
O18 W9 O27 170.1(7) . . ?
O15 W9 O27 71.3(6) . . ?
O1 W9 O27 85.9(5) . . ?
O30 W9 O27 83.1(6) . . ?
O17 W9 O27 71.6(5) . . ?
O39 W10 O24 103.1(8) . . ?
O39 W10 O23 100.9(9) . . ?
O24 W10 O23 89.6(7) . . ?
O39 W10 O22 101.9(8) . . ?
O24 W10 O22 154.9(7) . . ?
O23 W10 O22 87.2(8) . . ?
O39 W10 O25 103.3(9) . . ?
O24 W10 O25 86.6(7) . . ?
O23 W10 O25 155.8(7) . . ?
O22 W10 O25 86.2(7) . . ?
O39 W10 O29 172.5(7) . . ?
O24 W10 O29 82.2(5) . . ?
O23 W10 O29 73.6(6) . . ?
O22 W10 O29 73.1(6) . . ?
O25 W10 O29 82.2(6) . . ?
O31 W11 O25 102.1(8) . . ?
O31 W11 O11 103.3(8) . . ?
O25 W11 O11 87.7(7) . . ?
O31 W11 O16 101.0(8) . . ?
O25 W11 O16 156.6(6) . . ?
O11 W11 O16 90.3(7) . . ?
O31 W11 O17 100.8(7) . . ?
O25 W11 O17 85.8(7) . . ?
O11 W11 O17 155.8(6) . . ?
O16 W11 O17 86.6(7) . . ?
O31 W11 O27 171.0(7) . . ?
O25 W11 O27 84.8(6) . . ?
O11 W11 O27 82.6(5) . . ?
O16 W11 O27 71.8(6) . . ?
O17 W11 O27 73.6(5) . . ?
O10 Nd1 O9 125.8(5) . . ?
O10 Nd1 O7 76.3(5) . . ?
O9 Nd1 O7 77.3(5) . . ?
O10 Nd1 O12 77.7(5) . . ?
O9 Nd1 O12 78.4(6) . . ?
O7 Nd1 O12 122.7(5) . . ?
O10 Nd1 N31 85.2(6) . . ?
O9 Nd1 N31 138.1(6) . . ?
O7 Nd1 N31 143.1(6) . . ?
O12 Nd1 N31 82.8(6) . . ?
O10 Nd1 N20 142.9(6) . . ?
O9 Nd1 N20 77.3(6) . . ?
O7 Nd1 N20 82.8(5) . . ?
O12 Nd1 N20 139.1(6) . . ?
N31 Nd1 N20 93.9(6) . . ?
O10 Nd1 N11 81.9(6) . . ?
O9 Nd1 N11 131.5(6) . . ?
O7 Nd1 N11 72.1(6) . . ?
O12 Nd1 N11 150.1(6) . . ?
N31 Nd1 N11 73.9(7) . . ?
N20 Nd1 N11 62.5(6) . . ?
O10 Nd1 N40 136.8(5) . . ?
O9 Nd1 N40 77.8(5) . . ?
O7 Nd1 N40 146.8(5) . . ?
O12 Nd1 N40 72.6(5) . . ?
N31 Nd1 N40 60.8(6) . . ?
N20 Nd1 N40 70.5(6) . . ?
N11 Nd1 N40 110.2(6) . . ?
O27 P1 O29 108.1(9) . . ?
O27 P1 O28 110.9(8) . . ?
O29 P1 O28 109.4(9) . . ?
O27 P1 O26 108.7(8) . . ?
O29 P1 O26 108.7(9) . . ?
O28 P1 O26 111.0(8) . . ?
C12 N11 C21 118(3) . . ?
C12 N11 Nd1 123.6(19) . . ?
C21 N11 Nd1 118.5(17) . . ?
C19 N20 C24 116(2) . . ?
C19 N20 Nd1 123.3(17) . . ?
C24 N20 Nd1 120.3(15) . . ?
C32 N31 C41 119(2) . . ?
C32 N31 Nd1 119.3(19) . . ?
C41 N31 Nd1 121.5(16) . . ?
C39 N40 C44 116(2) . . ?
C39 N40 Nd1 123.6(15) . . ?
C44 N40 Nd1 120.1(15) . . ?
C221 N201 C231 113(2) . . ?
C221 N201 C201 102(2) . . ?
C231 N201 C201 111(2) . . ?
C221 N201 C211 109(2) . . ?
C231 N201 C211 109(2) . . ?
C201 N201 C211 113(2) . . ?
C301 N301 C311 95(2) . . ?
C301 N301 C331 111.9(10) . . ?
C311 N301 C331 110.3(9) . . ?
C301 N301 C321 105.1(9) . . ?
C311 N301 C321 115.4(18) . . ?
C331 N301 C321 117.1(17) . . ?
N11 C12 C13 126(3) . . ?
C12 C13 C14 117(3) . . ?
C22 C14 C13 121(3) . . ?
C16 C15 C22 121(3) . . ?
C15 C16 C23 125(3) . . ?
C18 C17 C23 118(3) . . ?
C17 C18 C19 122(3) . . ?
N20 C19 C18 125(3) . . ?
N11 C21 C24 119(2) . . ?
N11 C21 C22 120(2) . . ?
C24 C21 C22 120(2) . . ?
C14 C22 C15 124(3) . . ?
C14 C22 C21 118(3) . . ?
C15 C22 C21 117(3) . . ?
C17 C23 C24 118(3) . . ?
C17 C23 C16 125(3) . . ?
C24 C23 C16 116(3) . . ?
N20 C24 C23 121(2) . . ?
N20 C24 C21 119(2) . . ?
C23 C24 C21 120(3) . . ?
N31 C32 C33 125(3) . . ?
C34 C33 C32 115(4) . . ?
C33 C34 C42 121(4) . . ?
C36 C35 C42 116(3) . . ?
C35 C36 C43 124(3) . . ?
C43 C37 C38 128(3) . . ?
C37 C38 C39 109(3) . . ?
N40 C39 C38 129(3) . . ?
N31 C41 C42 120(2) . . ?
N31 C41 C44 119(2) . . ?
C42 C41 C44 121(2) . . ?
C34 C42 C41 119(3) . . ?
C34 C42 C35 119(3) . . ?
C41 C42 C35 122(3) . . ?
C37 C43 C44 114(3) . . ?
C37 C43 C36 128(2) . . ?
C44 C43 C36 118(3) . . ?
N40 C44 C43 123(2) . . ?
N40 C44 C41 117.4(19) . . ?
C43 C44 C41 119.2(18) . . ?
C111 N101 C101 121(2) . . ?
C111 N101 C121 111.8(19) . . ?
C101 N101 C121 109(2) . . ?
C111 N101 C131 95.2(18) . . ?
C101 N101 C131 120(2) . . ?
C121 N101 C131 96.8(15) . . ?
N101 C111 C112 110.6(19) . . ?
C111 C112 C113 106.4(19) . . ?
C114 C113 C112 93.6(15) . . ?
C122 C121 N101 145.3(19) . . ?
C121 C122 C123 121(2) . . ?
C122 C123 C124 95.1(7) . . ?
C132 C131 N101 103.4(18) . . ?
C131 C132 C133 99.7(17) . . ?
C132 C133 C134 107.2(9) . . ?
N201 C201 C202 112(2) . . ?
C203 C202 C201 110(3) . . ?
C202 C203 C204 114(3) . . ?
C212 C211 N201 114(2) . . ?
C211 C212 C213 109(2) . . ?
C212 C213 C214 120(2) . . ?
N201 C221 C222 113(2) . . ?
C221 C222 C223 113(3) . . ?
C222 C223 C224 112(2) . . ?
N201 C231 C232 119(3) . . ?
C231 C232 C233 112(2) . . ?
N301 C301 C302 153(2) . . ?
C301 C302 C303 128(2) . . ?
C302 C303 C304 107(2) . . ?
N301 C311 C312 143(2) . . ?
C311 C312 C313 108.1(9) . . ?
C314 C313 C312 108.2(9) . . ?
N301 C321 C322 125.5(19) . . ?
C323 C322 C321 105.9(17) . . ?
C324 C323 C322 117(2) . . ?
N301 C331 C332 105.6(16) . . ?
C331 C332 C333 100.8(16) . . ?
C332 C333 C334 107.1(9) . . ?
C234 C233 C232 97(2) . . ?
C104 C103 C102 134.8(14) . . ?
C101 C102 C103 104.9(10) . . ?

_refine_diff_density_max         2.089
_refine_diff_density_min         -3.397
_refine_diff_density_rms         0.323



####################################################################### 
# 
# 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_WCM_MZ31_Eu
_database_code_depnum_ccdc_archive 'CCDC 1962564'
loop_
_audit_author_name
_audit_author_address
'Patricio Hermosilla-Ibanez'
;Universidad de Santiago de Chile
Chile
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C16 H36 N)3 [(C24H16N4)Eu[HPW11O39)](H2O)'
_chemical_formula_sum            'C72 H127 Eu N7 O40 P W11'
_chemical_formula_weight         3935.07

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.6618(19)
_cell_length_b                   15.5649(12)
_cell_length_c                   28.600(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.2580(10)
_cell_angle_gamma                90
_cell_volume                     10448.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      4.399
_cell_measurement_theta_max      40.729

_exptl_crystal_description       Polyhedron
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_F_000             7268
_exptl_transmission_factor_min   0.132
_exptl_transmission_factor_max   0.317
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    12.738
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80934
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         26.000
_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             20509
_reflns_number_gt                11939
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND 3.2k (Brandenburg, 2014)'
_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)+(0.1034P)²+17.0235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20509
_refine_ls_number_parameters     907
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.006
_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
C101 C 0.5354(11) 0.5945(13) 0.8315(5) 0.080 Uiso 1 1 d D U . . .
H10A H 0.549655 0.651259 0.825404 0.096 Uiso 1 1 calc R U . . .
H10B H 0.495443 0.600180 0.835463 0.096 Uiso 1 1 calc R U . . .
O1 O 0.2687(6) 0.9784(8) 0.5157(4) 0.047(3) Uani 1 1 d . . . . .
O2 O 0.2001(6) 1.0931(8) 0.4680(4) 0.050(4) Uani 1 1 d . . . . .
O3 O 0.2795(6) 1.1264(8) 0.4146(5) 0.052(4) Uani 1 1 d . . . . .
O4 O 0.3045(7) 1.1501(9) 0.5122(5) 0.062(4) Uani 1 1 d . . . . .
O5 O 0.4498(6) 0.9289(10) 0.4914(5) 0.060(4) Uani 1 1 d . . . . .
O6 O 0.1743(5) 1.1060(8) 0.3758(4) 0.043(3) Uani 1 1 d . . . . .
O7 O 0.1100(5) 0.9721(8) 0.3735(4) 0.049(3) Uani 1 1 d . . . . .
O8 O 0.1365(5) 0.9491(8) 0.4661(4) 0.043(3) Uani 1 1 d . . . . .
O9 O 0.1262(5) 0.8826(8) 0.2878(4) 0.042(3) Uani 1 1 d . . . . .
O10 O 0.1017(6) 0.8075(8) 0.4218(5) 0.050(4) Uani 1 1 d . . . . .
O11 O 0.2060(6) 0.6664(8) 0.4048(4) 0.050(4) Uani 1 1 d . . . . .
O12 O 0.1252(6) 0.7154(8) 0.3366(4) 0.046(3) Uani 1 1 d . . . . .
O13 O 0.2081(6) 0.7615(8) 0.2846(4) 0.053(4) Uani 1 1 d . . . . .
O14 O 0.0804(6) 0.8193(9) 0.5134(5) 0.060(4) Uani 1 1 d . . . . .
O15 O 0.1953(6) 0.8598(8) 0.5329(4) 0.044(3) Uani 1 1 d . . . . .
O16 O 0.1678(6) 0.7153(8) 0.4869(4) 0.053(4) Uani 1 1 d . . . . .
O17 O 0.2741(5) 0.7411(8) 0.5237(4) 0.045(3) Uani 1 1 d . . . . .
O18 O 0.2998(6) 0.8677(9) 0.5906(5) 0.061(4) Uani 1 1 d . . . . .
O19 O 0.2098(5) 0.9979(8) 0.3130(4) 0.040(3) Uani 1 1 d . . . . .
O20 O 0.3146(6) 1.0226(8) 0.3501(4) 0.049(3) Uani 1 1 d . . . . .
O21 O 0.4028(6) 0.9399(9) 0.3967(5) 0.058(4) Uani 1 1 d . . . . .
O22 O 0.4012(6) 0.7891(9) 0.4406(5) 0.057(4) Uani 1 1 d . . . . .
O23 O 0.3775(6) 0.7990(9) 0.3490(5) 0.059(4) Uani 1 1 d . . . . .
O24 O 0.2852(5) 0.7023(8) 0.3536(4) 0.044(3) Uani 1 1 d . . . . .
O25 O 0.3092(6) 0.6930(8) 0.4438(5) 0.053(4) Uani 1 1 d . . . . .
O26 O 0.2318(5) 0.9734(7) 0.4123(4) 0.040(3) Uani 1 1 d . . . . .
O27 O 0.2273(5) 0.8319(7) 0.4516(4) 0.036(3) Uani 1 1 d . . . . .
O28 O 0.2056(5) 0.8409(7) 0.3639(4) 0.035(3) Uani 1 1 d . . . . .
O29 O 0.3055(5) 0.8626(8) 0.4034(4) 0.038(3) Uani 1 1 d . . . . .
O30 O 0.3414(6) 0.8641(9) 0.5041(4) 0.055(4) Uani 1 1 d . . . . .
O31 O 0.2422(7) 0.5762(8) 0.4881(5) 0.063(4) Uani 1 1 d . . . . .
O32 O 0.0835(6) 1.1056(9) 0.4324(5) 0.058(4) Uani 1 1 d . . . . .
O33 O 0.2008(6) 0.9094(9) 0.2269(4) 0.053(4) Uani 1 1 d . . . . .
O34 O 0.2867(6) 0.8830(7) 0.3026(4) 0.043(3) Uani 1 1 d . . . . .
O35 O 0.1990(6) 0.5929(8) 0.3150(5) 0.049(3) Uani 1 1 d . . . . .
O36 O 0.3464(5) 1.0119(8) 0.4631(4) 0.048(3) Uani 1 1 d . . . . .
O37 O 0.2518(6) 1.1689(8) 0.3188(5) 0.056(4) Uani 1 1 d . . . . .
O38 O 0.3971(6) 0.9473(9) 0.2988(5) 0.058(4) Uani 1 1 d . . . . .
O39 O 0.3948(7) 0.6354(10) 0.3874(6) 0.079(5) Uani 1 1 d . . . . .
O1W O 0.9698(11) 0.7516(15) 0.5361(11) 0.169(11) Uani 1 1 d . . . . .
W1 W 0.20030(4) 0.69279(5) 0.33869(3) 0.0447(2) Uani 1 1 d . . . . .
W2 W 0.20099(3) 0.88566(5) 0.28460(3) 0.0397(2) Uani 1 1 d . . . . .
W3 W 0.13560(4) 0.82755(5) 0.48127(3) 0.0458(2) Uani 1 1 d . . . . .
W4 W 0.14092(4) 1.04119(5) 0.42342(3) 0.0438(2) Uani 1 1 d . . . . .
W5 W 0.24676(4) 1.08176(5) 0.35459(3) 0.0417(2) Uani 1 1 d . . . . .
W6 W 0.27967(4) 1.07171(5) 0.47390(3) 0.0479(2) Uani 1 1 d . . . . .
W7 W 0.35335(4) 0.91681(6) 0.33841(3) 0.0473(2) Uani 1 1 d . . . . .
W8 W 0.38788(4) 0.90585(6) 0.45830(3) 0.0503(2) Uani 1 1 d . . . . .
W9 W 0.27441(4) 0.86157(5) 0.53323(3) 0.0464(2) Uani 1 1 d . . . . .
W10 W 0.35253(4) 0.72382(6) 0.39453(3) 0.0528(2) Uani 1 1 d . . . . .
W11 W 0.23979(4) 0.67929(5) 0.46856(3) 0.0467(2) Uani 1 1 d . . . . .
Eu1 Eu 0.06972(4) 0.84017(6) 0.34371(3) 0.0402(2) Uani 1 1 d . . . . .
P1 P 0.24212(19) 0.8768(3) 0.40713(15) 0.0298(10) Uani 1 1 d . . . . .
N11 N -0.0116(7) 0.9219(11) 0.3840(6) 0.049(4) Uani 1 1 d . . . . .
N20 N 0.0042(7) 0.9436(10) 0.2893(6) 0.047(4) Uani 1 1 d . . . . .
N31 N -0.0087(8) 0.7267(11) 0.3555(6) 0.067(5) Uani 1 1 d D . . . .
N40 N 0.0230(7) 0.7558(11) 0.2686(6) 0.061(5) Uani 1 1 d D . . . .
N201 N 0.1960(10) 0.3817(14) 0.3999(7) 0.082(6) Uani 1 1 d . U . . .
N301 N 0.3182(7) 0.8606(12) 0.1522(5) 0.119(9) Uani 1 1 d D U . . .
C12 C -0.0180(10) 0.9152(16) 0.4294(9) 0.067(7) Uani 1 1 d . . . . .
H12 H 0.006111 0.878241 0.448113 0.081 Uiso 1 1 calc R U . . .
C13 C -0.0580(11) 0.9596(16) 0.4502(8) 0.070(7) Uani 1 1 d . . . . .
H13 H -0.058381 0.958544 0.482670 0.084 Uiso 1 1 calc R U . . .
C14 C -0.0969(12) 1.0050(17) 0.4218(9) 0.080(8) Uani 1 1 d . U . . .
H14 H -0.127065 1.029785 0.434838 0.096 Uiso 1 1 calc R U . . .
C15 C -0.1319(12) 1.0692(17) 0.3447(9) 0.079(8) Uani 1 1 d . U . . .
H15 H -0.162534 1.095938 0.356188 0.095 Uiso 1 1 calc R U . . .
C16 C -0.1232(11) 1.0805(16) 0.2997(9) 0.072(7) Uani 1 1 d . U . . .
H16 H -0.146835 1.118853 0.281602 0.086 Uiso 1 1 calc R U . . .
C17 C -0.0695(11) 1.0469(16) 0.2323(9) 0.077(8) Uani 1 1 d . . . . .
H17 H -0.093200 1.082320 0.212309 0.092 Uiso 1 1 calc R U . . .
C18 C -0.0247(11) 1.0056(13) 0.2153(8) 0.063(7) Uani 1 1 d . . . . .
H18 H -0.018277 1.011033 0.183999 0.076 Uiso 1 1 calc R U . . .
C19 C 0.0091(10) 0.9572(12) 0.2460(7) 0.051(6) Uani 1 1 d . . . . .
H19 H 0.039578 0.930456 0.234344 0.061 Uiso 1 1 calc R U . . .
C21 C -0.0484(9) 0.9731(12) 0.3571(7) 0.049(5) Uani 1 1 d . . . . .
C22 C -0.0942(10) 1.0163(14) 0.3747(8) 0.058(6) Uani 1 1 d . U . . .
C23 C -0.0795(10) 1.0373(13) 0.2770(8) 0.061(6) Uani 1 1 d . . . . .
C24 C -0.0412(9) 0.9854(14) 0.3064(8) 0.056(6) Uani 1 1 d . . . . .
C32 C -0.0212(11) 0.7090(17) 0.3993(8) 0.087(8) Uani 1 1 d D U . . .
H32 H 0.001959 0.731005 0.425197 0.104 Uiso 1 1 calc R U . . .
C33 C -0.0681(12) 0.658(2) 0.4068(11) 0.125(12) Uani 1 1 d D U . . .
H33 H -0.078080 0.651090 0.436956 0.150 Uiso 1 1 calc R U . . .
C34 C -0.0998(13) 0.6187(19) 0.3681(8) 0.108(10) Uani 1 1 d D U . . .
H34 H -0.129385 0.581253 0.372178 0.130 Uiso 1 1 calc R U . . .
C35 C -0.1185(12) 0.5966(19) 0.2834(8) 0.107(10) Uani 1 1 d D U . . .
H35 H -0.149631 0.561943 0.287057 0.128 Uiso 1 1 calc R U . . .
C36 C -0.1016(11) 0.6115(17) 0.2391(10) 0.103(10) Uani 1 1 d D U . . .
H36 H -0.121750 0.585257 0.212848 0.124 Uiso 1 1 calc R U . . .
C37 C -0.0371(10) 0.6817(16) 0.1886(8) 0.088(8) Uani 1 1 d D U . . .
H37 H -0.060389 0.663276 0.161774 0.105 Uiso 1 1 calc R U . . .
C38 C 0.0138(10) 0.7245(16) 0.1832(8) 0.083(8) Uani 1 1 d D U . . .
H38 H 0.028595 0.729015 0.154657 0.100 Uiso 1 1 calc R U . . .
C39 C 0.0399(10) 0.7595(15) 0.2256(6) 0.071(7) Uani 1 1 d D U . . .
H39 H 0.073526 0.789448 0.223706 0.086 Uiso 1 1 calc R U . . .
C41 C -0.0398(8) 0.6915(13) 0.3171(5) 0.056(6) Uani 1 1 d D U . . .
C42 C -0.0859(11) 0.6369(18) 0.3230(9) 0.105(10) Uani 1 1 d D U . . .
C43 C -0.0541(10) 0.6659(15) 0.2325(6) 0.079(8) Uani 1 1 d D U . . .
C44 C -0.0240(8) 0.7066(13) 0.2717(6) 0.060(6) Uani 1 1 d D U . . .
N101 N 0.5670(9) 0.5612(13) 0.8761(6) 0.080 Uiso 1 1 d D U . . .
C111 C 0.5597(9) 0.5948(10) 0.9243(8) 0.080 Uiso 1 1 d D U . . .
H11A H 0.590732 0.574406 0.946951 0.096 Uiso 1 1 calc R U . . .
H11B H 0.524283 0.573337 0.933574 0.096 Uiso 1 1 calc R U . . .
C112 C 0.5590(11) 0.6933(9) 0.9242(8) 0.080 Uiso 1 1 d D U . . .
H11C H 0.594502 0.712966 0.914196 0.096 Uiso 1 1 calc R U . . .
H11D H 0.528530 0.711905 0.900415 0.096 Uiso 1 1 calc R U . . .
C113 C 0.5515(11) 0.7385(12) 0.9695(8) 0.080 Uiso 1 1 d D U . . .
H11E H 0.585205 0.734313 0.992524 0.096 Uiso 1 1 calc R U . . .
H11F H 0.518511 0.717872 0.983049 0.096 Uiso 1 1 calc R U . . .
C114 C 0.5426(11) 0.8307(9) 0.9488(8) 0.080 Uiso 1 1 d D U . . .
H11G H 0.537126 0.827833 0.915051 0.120 Uiso 1 1 calc R U . . .
H11H H 0.575583 0.865074 0.959040 0.120 Uiso 1 1 calc R U . . .
H11I H 0.509707 0.856085 0.959742 0.120 Uiso 1 1 calc R U . . .
C121 C 0.6373(7) 0.5707(12) 0.8738(8) 0.080 Uiso 1 1 d D U . . .
H12A H 0.652250 0.549269 0.904741 0.096 Uiso 1 1 calc R U . . .
H12B H 0.643295 0.523818 0.852583 0.096 Uiso 1 1 calc R U . . .
C122 C 0.6855(7) 0.6317(10) 0.8642(8) 0.080 Uiso 1 1 d D U . . .
H12C H 0.680586 0.684597 0.881134 0.096 Uiso 1 1 calc R U . . .
H12D H 0.679617 0.645651 0.830841 0.096 Uiso 1 1 calc R U . . .
C123 C 0.7486(8) 0.6038(14) 0.8764(8) 0.080 Uiso 1 1 d D U . . .
H12E H 0.775198 0.647823 0.869200 0.096 Uiso 1 1 calc R U . . .
H12F H 0.757529 0.585141 0.908822 0.096 Uiso 1 1 calc R U . . .
C131 C 0.5635(8) 0.4621(14) 0.8859(9) 0.080 Uiso 1 1 d D U . . .
H13A H 0.579795 0.430906 0.861499 0.096 Uiso 1 1 calc R U . . .
H13B H 0.585952 0.449061 0.915850 0.096 Uiso 1 1 calc R U . . .
C132 C 0.5024(7) 0.4322(12) 0.8873(9) 0.080 Uiso 1 1 d D U . . .
H13C H 0.479381 0.448260 0.858077 0.096 Uiso 1 1 calc R U . . .
H13D H 0.486851 0.460670 0.912966 0.096 Uiso 1 1 calc R U . . .
C133 C 0.4994(8) 0.3338(12) 0.8939(9) 0.080 Uiso 1 1 d D U . . .
H13E H 0.522403 0.316661 0.922898 0.096 Uiso 1 1 calc R U . . .
H13F H 0.513400 0.304341 0.867779 0.096 Uiso 1 1 calc R U . . .
C201 C 0.1565(11) 0.4526(17) 0.4077(9) 0.080 Uiso 1 1 d . U . . .
H20A H 0.159058 0.495250 0.383335 0.096 Uiso 1 1 calc R U . . .
H20B H 0.170293 0.479372 0.437579 0.096 Uiso 1 1 calc R U . . .
C202 C 0.0939(11) 0.4318(17) 0.4082(9) 0.080 Uiso 1 1 d . U . . .
H20C H 0.090530 0.387253 0.431437 0.096 Uiso 1 1 calc R U . . .
H20D H 0.078498 0.409215 0.377646 0.096 Uiso 1 1 calc R U . . .
C203 C 0.0563(11) 0.5133(16) 0.4202(7) 0.080 Uiso 1 1 d D U . . .
H20E H 0.063777 0.561264 0.400200 0.096 Uiso 1 1 calc R U . . .
H20F H 0.016162 0.499138 0.413804 0.096 Uiso 1 1 calc R U . . .
C204 C 0.0708(11) 0.5391(16) 0.4722(7) 0.080 Uiso 1 1 d D U . . .
H20G H 0.050215 0.502951 0.491383 0.120 Uiso 1 1 calc R U . . .
H20H H 0.060227 0.597927 0.476141 0.120 Uiso 1 1 calc R U . . .
H20I H 0.110961 0.532423 0.481552 0.120 Uiso 1 1 calc R U . . .
C211 C 0.1746(12) 0.3312(16) 0.3559(9) 0.080 Uiso 1 1 d . U . . .
H21A H 0.195463 0.277555 0.356106 0.096 Uiso 1 1 calc R U . . .
H21B H 0.134712 0.317505 0.356371 0.096 Uiso 1 1 calc R U . . .
C212 C 0.1808(11) 0.3767(15) 0.3132(7) 0.080 Uiso 1 1 d D U . . .
H21C H 0.220764 0.387934 0.311466 0.096 Uiso 1 1 calc R U . . .
H21D H 0.161124 0.431426 0.313054 0.096 Uiso 1 1 calc R U . . .
C213 C 0.1558(11) 0.3234(15) 0.2702(6) 0.080 Uiso 1 1 d D U . . .
H21E H 0.166597 0.264196 0.277185 0.096 Uiso 1 1 calc R U . . .
H21F H 0.114702 0.326048 0.269172 0.096 Uiso 1 1 calc R U . . .
C214 C 0.1689(11) 0.3410(16) 0.2198(7) 0.080 Uiso 1 1 d D U . . .
H21G H 0.171427 0.401826 0.215009 0.120 Uiso 1 1 calc R U . . .
H21H H 0.138922 0.317680 0.197622 0.120 Uiso 1 1 calc R U . . .
H21I H 0.204368 0.314408 0.215249 0.120 Uiso 1 1 calc R U . . .
C221 C 0.2504(11) 0.4220(17) 0.3986(9) 0.080 Uiso 1 1 d . U . . .
H22A H 0.259844 0.455780 0.426995 0.096 Uiso 1 1 calc R U . . .
H22B H 0.247891 0.460857 0.371892 0.096 Uiso 1 1 calc R U . . .
C222 C 0.2975(9) 0.3580(16) 0.3947(9) 0.080 Uiso 1 1 d D U . . .
H22C H 0.291348 0.329870 0.364207 0.096 Uiso 1 1 calc R U . . .
H22D H 0.297187 0.314455 0.418897 0.096 Uiso 1 1 calc R U . . .
C223 C 0.3556(9) 0.4042(16) 0.4004(7) 0.080 Uiso 1 1 d D U . . .
H22E H 0.385563 0.364338 0.412264 0.096 Uiso 1 1 calc R U . . .
H22F H 0.355408 0.451018 0.422788 0.096 Uiso 1 1 calc R U . . .
C224 C 0.3666(11) 0.4394(16) 0.3519(7) 0.080 Uiso 1 1 d D U . . .
H22G H 0.389899 0.399500 0.337250 0.120 Uiso 1 1 calc R U . . .
H22H H 0.385894 0.493675 0.355986 0.120 Uiso 1 1 calc R U . . .
H22I H 0.330978 0.446879 0.332228 0.120 Uiso 1 1 calc R U . . .
C231 C 0.1950(12) 0.3200(17) 0.4412(8) 0.080 Uiso 1 1 d . U . . .
H23A H 0.155754 0.303940 0.443132 0.096 Uiso 1 1 calc R U . . .
H23B H 0.215323 0.268216 0.434528 0.096 Uiso 1 1 calc R U . . .
C232 C 0.2204(12) 0.3533(17) 0.4888(8) 0.080 Uiso 1 1 d . U . . .
H23C H 0.210668 0.413457 0.491595 0.096 Uiso 1 1 calc R U . . .
H23D H 0.261564 0.348639 0.491776 0.096 Uiso 1 1 calc R U . . .
C234 C 0.2343(10) 0.3368(16) 0.5728(7) 0.080 Uiso 1 1 d D U . . .
H23E H 0.272777 0.316777 0.573707 0.120 Uiso 1 1 calc R U . . .
H23F H 0.218675 0.316583 0.600194 0.120 Uiso 1 1 calc R U . . .
H23G H 0.233881 0.398494 0.572430 0.120 Uiso 1 1 calc R U . . .
C301 C 0.3210(11) 0.9379(10) 0.1835(8) 0.080 Uiso 1 1 d D U . . .
H30A H 0.350785 0.924309 0.209009 0.096 Uiso 1 1 calc R U . . .
H30B H 0.285696 0.936314 0.197388 0.096 Uiso 1 1 calc R U . . .
C302 C 0.3301(12) 1.0339(11) 0.1734(7) 0.080 Uiso 1 1 d D U . . .
H30C H 0.368621 1.045750 0.167089 0.096 Uiso 1 1 calc R U . . .
H30D H 0.303129 1.054737 0.147478 0.096 Uiso 1 1 calc R U . . .
C303 C 0.3181(12) 1.0710(12) 0.2211(7) 0.080 Uiso 1 1 d D U . . .
H30E H 0.283438 1.047030 0.230580 0.096 Uiso 1 1 calc R U . . .
H30F H 0.349506 1.059426 0.245553 0.096 Uiso 1 1 calc R U . . .
C304 C 0.3117(11) 1.1680(12) 0.2115(9) 0.080 Uiso 1 1 d D U . . .
H30G H 0.337185 1.199047 0.234303 0.120 Uiso 1 1 calc R U . . .
H30H H 0.273203 1.185181 0.213822 0.120 Uiso 1 1 calc R U . . .
H30I H 0.320801 1.180365 0.180434 0.120 Uiso 1 1 calc R U . . .
C311 C 0.3336(7) 0.8810(14) 0.1035(6) 0.080 Uiso 1 1 d D U . . .
H31A H 0.305914 0.922502 0.089469 0.096 Uiso 1 1 calc R U . . .
H31B H 0.327530 0.828788 0.084970 0.096 Uiso 1 1 calc R U . . .
C312 C 0.3928(9) 0.9153(14) 0.0961(6) 0.080 Uiso 1 1 d D U . . .
H31C H 0.390923 0.976904 0.090949 0.096 Uiso 1 1 calc R U . . .
H31D H 0.419635 0.904359 0.124062 0.096 Uiso 1 1 calc R U . . .
C313 C 0.4131(9) 0.8707(11) 0.0534(7) 0.080 Uiso 1 1 d D U . . .
H31E H 0.446963 0.837085 0.063421 0.096 Uiso 1 1 calc R U . . .
H31F H 0.383673 0.832150 0.039025 0.096 Uiso 1 1 calc R U . . .
C321 C 0.2564(7) 0.8340(14) 0.1404(8) 0.080 Uiso 1 1 d D U . . .
H32A H 0.243472 0.818108 0.170091 0.096 Uiso 1 1 calc R U . . .
H32B H 0.256654 0.781590 0.122105 0.096 Uiso 1 1 calc R U . . .
C322 C 0.2092(8) 0.8913(13) 0.1144(9) 0.080 Uiso 1 1 d D U . . .
H32C H 0.200555 0.941472 0.132361 0.096 Uiso 1 1 calc R U . . .
H32D H 0.216182 0.907398 0.082909 0.096 Uiso 1 1 calc R U . . .
C323 C 0.1655(8) 0.8180(14) 0.1153(9) 0.080 Uiso 1 1 d D U . . .
H32E H 0.171935 0.772061 0.093717 0.096 Uiso 1 1 calc R U . . .
H32F H 0.165182 0.794776 0.146788 0.096 Uiso 1 1 calc R U . . .
C324 C 0.1112(9) 0.8686(16) 0.0988(9) 0.080 Uiso 1 1 d D U . . .
H32G H 0.093757 0.886851 0.125606 0.120 Uiso 1 1 calc R U . . .
H32H H 0.085228 0.832776 0.079005 0.120 Uiso 1 1 calc R U . . .
H32I H 0.120684 0.918087 0.081229 0.120 Uiso 1 1 calc R U . . .
C331 C 0.3551(10) 0.7879(11) 0.1740(6) 0.080 Uiso 1 1 d D U . . .
H33A H 0.393091 0.809966 0.183614 0.096 Uiso 1 1 calc R U . . .
H33B H 0.357943 0.744520 0.150061 0.096 Uiso 1 1 calc R U . . .
C332 C 0.3335(9) 0.7450(11) 0.2166(6) 0.080 Uiso 1 1 d D U . . .
H33C H 0.292996 0.737952 0.207040 0.096 Uiso 1 1 calc R U . . .
H33D H 0.336746 0.789759 0.240411 0.096 Uiso 1 1 calc R U . . .
C333 C 0.3510(9) 0.6622(11) 0.2446(8) 0.080 Uiso 1 1 d D U . . .
H33E H 0.355320 0.673668 0.278245 0.096 Uiso 1 1 calc R U . . .
H33F H 0.386949 0.640626 0.236414 0.096 Uiso 1 1 calc R U . . .
C334 C 0.3028(10) 0.5958(11) 0.2313(9) 0.080 Uiso 1 1 d D U . . .
H33G H 0.267483 0.625425 0.222613 0.120 Uiso 1 1 calc R U . . .
H33H H 0.299515 0.559086 0.257741 0.120 Uiso 1 1 calc R U . . .
H33I H 0.311716 0.561808 0.205146 0.120 Uiso 1 1 calc R U . . .
C233 C 0.1981(11) 0.3024(17) 0.5279(7) 0.080 Uiso 1 1 d D U . . .
H23H H 0.203943 0.241220 0.524131 0.096 Uiso 1 1 calc R U . . .
H23I H 0.157857 0.313177 0.528791 0.096 Uiso 1 1 calc R U . . .
C134 C 0.4356(8) 0.3114(13) 0.8959(9) 0.080 Uiso 1 1 d D U . . .
H13G H 0.421626 0.344162 0.920437 0.120 Uiso 1 1 calc R U . . .
H13H H 0.432111 0.251216 0.902252 0.120 Uiso 1 1 calc R U . . .
H13I H 0.413828 0.325016 0.866191 0.120 Uiso 1 1 calc R U . . .
C103 C 0.5162(11) 0.5965(11) 0.7463(7) 0.080 Uiso 1 1 d D U . . .
H10C H 0.532882 0.573280 0.719649 0.096 Uiso 1 1 calc R U . . .
H10D H 0.476241 0.581024 0.740699 0.096 Uiso 1 1 calc R U . . .
C104 C 0.5159(11) 0.6953(11) 0.7373(6) 0.080 Uiso 1 1 d D U . . .
H10E H 0.490974 0.708147 0.709010 0.120 Uiso 1 1 calc R U . . .
H10F H 0.553767 0.714266 0.733948 0.120 Uiso 1 1 calc R U . . .
H10G H 0.502668 0.724458 0.763463 0.120 Uiso 1 1 calc R U . . .
C102 C 0.5405(11) 0.5366(10) 0.7882(6) 0.080 Uiso 1 1 d D U . . .
H10H H 0.517903 0.484718 0.789086 0.096 Uiso 1 1 calc R U . . .
H10I H 0.579818 0.520996 0.786229 0.096 Uiso 1 1 calc R U . . .
C124 C 0.7448(8) 0.5282(13) 0.8411(8) 0.080 Uiso 1 1 d D U . . .
H12G H 0.707299 0.526157 0.823864 0.120 Uiso 1 1 calc R U . . .
H12H H 0.752537 0.475289 0.857914 0.120 Uiso 1 1 calc R U . . .
H12I H 0.772342 0.536224 0.819480 0.120 Uiso 1 1 calc R U . . .
C314 C 0.4263(11) 0.9387(14) 0.0176(6) 0.080 Uiso 1 1 d D U . . .
H31G H 0.391888 0.953453 -0.002330 0.120 Uiso 1 1 calc R U . . .
H31H H 0.453578 0.916173 -0.001326 0.120 Uiso 1 1 calc R U . . .
H31I H 0.441569 0.989017 0.033967 0.120 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
C101 N101 1.488(10) . ?
C101 C102 1.548(10) . ?
O1 W9 1.886(13) . ?
O1 W6 1.920(12) . ?
O2 W6 1.899(14) . ?
O2 W4 1.946(12) . ?
O3 W6 1.896(13) . ?
O3 W5 1.923(13) . ?
O4 W6 1.694(13) . ?
O5 W8 1.679(13) . ?
O6 W5 1.927(13) . ?
O6 W4 1.941(12) . ?
O7 W4 1.861(12) . ?
O7 Eu1 2.377(13) . ?
O8 W4 1.894(11) . ?
O8 W3 1.941(12) . ?
O9 W2 1.785(13) . ?
O9 Eu1 2.306(12) . ?
O10 W3 1.813(13) . ?
O10 Eu1 2.323(12) . ?
O11 W11 1.906(12) . ?
O11 W1 1.924(13) . ?
O12 W1 1.805(14) . ?
O12 Eu1 2.367(13) . ?
O13 W1 1.909(13) . ?
O13 W2 1.940(13) . ?
O14 W3 1.694(14) . ?
O15 W9 1.872(13) . ?
O15 W3 1.975(12) . ?
O16 W3 1.905(13) . ?
O16 W11 1.927(15) . ?
O17 W9 1.895(12) . ?
O17 W11 1.937(12) . ?
O18 W9 1.676(13) . ?
O19 W5 1.902(12) . ?
O19 W2 1.927(12) . ?
O20 W5 1.870(14) . ?
O20 W7 1.933(13) . ?
O21 W8 1.914(14) . ?
O21 W7 1.946(14) . ?
O22 W8 1.923(13) . ?
O22 W10 1.927(13) . ?
O23 W10 1.899(15) . ?
O23 W7 1.933(14) . ?
O24 W10 1.885(12) . ?
O24 W1 2.006(12) . ?
O25 W11 1.880(15) . ?
O25 W10 1.907(15) . ?
O26 P1 1.533(12) . ?
O26 W5 2.418(12) . ?
O26 W4 2.452(12) . ?
O26 W6 2.494(11) . ?
O27 P1 1.529(12) . ?
O27 W3 2.430(12) . ?
O27 W11 2.434(11) . ?
O27 W9 2.501(11) . ?
O28 P1 1.522(11) . ?
O28 W2 2.361(10) . ?
O28 W1 2.414(11) . ?
O29 P1 1.533(12) . ?
O29 W8 2.438(11) . ?
O29 W7 2.446(12) . ?
O29 W10 2.457(12) . ?
O30 W9 1.882(14) . ?
O30 W8 1.927(15) . ?
O31 W11 1.697(13) . ?
O32 W4 1.734(13) . ?
O33 W2 1.691(13) . ?
O34 W7 1.846(13) . ?
O34 W2 2.028(13) . ?
O35 W1 1.695(12) . ?
O36 W6 1.892(13) . ?
O36 W8 1.934(13) . ?
O37 W5 1.712(13) . ?
O38 W7 1.696(14) . ?
O39 W10 1.728(15) . ?
W1 Eu1 3.8655(14) . ?
W2 Eu1 3.7860(13) . ?
Eu1 N20 2.610(15) . ?
Eu1 N31 2.615(17) . ?
Eu1 N40 2.638(17) . ?
Eu1 N11 2.684(16) . ?
N11 C12 1.33(3) . ?
N11 C21 1.35(2) . ?
N20 C19 1.28(2) . ?
N20 C24 1.39(3) . ?
N31 C32 1.351(10) . ?
N31 C41 1.357(9) . ?
N40 C39 1.342(10) . ?
N40 C44 1.363(9) . ?
N201 C221 1.44(3) . ?
N201 C201 1.48(3) . ?
N201 C211 1.52(3) . ?
N201 C231 1.53(3) . ?
N301 C301 1.497(9) . ?
N301 C331 1.515(9) . ?
N301 C321 1.515(10) . ?
N301 C311 1.516(9) . ?
C12 C13 1.37(3) . ?
C13 C14 1.35(3) . ?
C14 C22 1.37(3) . ?
C15 C16 1.34(3) . ?
C15 C22 1.42(3) . ?
C16 C23 1.45(3) . ?
C17 C23 1.34(3) . ?
C17 C18 1.38(3) . ?
C18 C19 1.34(3) . ?
C21 C22 1.42(3) . ?
C21 C24 1.50(3) . ?
C23 C24 1.41(3) . ?
C32 C33 1.399(10) . ?
C33 C34 1.399(10) . ?
C34 C42 1.400(10) . ?
C35 C36 1.396(10) . ?
C35 C42 1.432(10) . ?
C36 C43 1.439(10) . ?
C37 C43 1.390(10) . ?
C37 C38 1.402(10) . ?
C38 C39 1.401(10) . ?
C41 C42 1.410(10) . ?
C41 C44 1.416(10) . ?
C43 C44 1.400(10) . ?
N101 C111 1.50(3) . ?
N101 C131 1.57(3) . ?
N101 C121 1.68(2) . ?
C111 C112 1.534(10) . ?
C112 C113 1.50(3) . ?
C113 C114 1.556(10) . ?
C121 C122 1.535(10) . ?
C122 C123 1.553(7) . ?
C123 C124 1.545(10) . ?
C131 C132 1.524(10) . ?
C132 C133 1.546(10) . ?
C133 C134 1.557(10) . ?
C201 C202 1.52(3) . ?
C202 C203 1.61(3) . ?
C203 C204 1.537(10) . ?
C211 C212 1.43(3) . ?
C212 C213 1.538(10) . ?
C213 C214 1.537(10) . ?
C221 C222 1.51(3) . ?
C222 C223 1.542(10) . ?
C223 C224 1.545(10) . ?
C231 C232 1.51(3) . ?
C232 C233 1.52(3) . ?
C234 C233 1.546(10) . ?
C301 C302 1.542(10) . ?
C302 C303 1.541(10) . ?
C303 C304 1.540(10) . ?
C311 C312 1.540(10) . ?
C312 C313 1.534(10) . ?
C313 C314 1.532(10) . ?
C321 C322 1.544(10) . ?
C322 C323 1.543(10) . ?
C323 C324 1.530(10) . ?
C331 C332 1.532(10) . ?
C332 C333 1.547(10) . ?
C333 C334 1.551(10) . ?
C103 C104 1.560(9) . ?
C103 C102 1.570(9) . ?

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
N101 C101 C102 113.7(16) . . ?
W9 O1 W6 152.2(7) . . ?
W6 O2 W4 127.4(6) . . ?
W6 O3 W5 126.2(6) . . ?
W5 O6 W4 125.2(6) . . ?
W4 O7 Eu1 151.1(7) . . ?
W4 O8 W3 152.2(7) . . ?
W2 O9 Eu1 135.1(6) . . ?
W3 O10 Eu1 156.4(7) . . ?
W11 O11 W1 152.4(7) . . ?
W1 O12 Eu1 135.4(6) . . ?
W1 O13 W2 122.7(7) . . ?
W9 O15 W3 128.8(6) . . ?
W3 O16 W11 127.0(7) . . ?
W9 O17 W11 127.0(6) . . ?
W5 O19 W2 154.5(7) . . ?
W5 O20 W7 149.4(8) . . ?
W8 O21 W7 125.2(8) . . ?
W8 O22 W10 125.1(7) . . ?
W10 O23 W7 125.5(7) . . ?
W10 O24 W1 152.9(7) . . ?
W11 O25 W10 152.0(7) . . ?
P1 O26 W5 125.4(7) . . ?
P1 O26 W4 126.0(7) . . ?
W5 O26 W4 89.7(4) . . ?
P1 O26 W6 127.4(6) . . ?
W5 O26 W6 87.8(4) . . ?
W4 O26 W6 88.4(4) . . ?
P1 O27 W3 127.7(7) . . ?
P1 O27 W11 125.3(6) . . ?
W3 O27 W11 89.7(4) . . ?
P1 O27 W9 124.7(6) . . ?
W3 O27 W9 89.5(4) . . ?
W11 O27 W9 88.0(4) . . ?
P1 O28 W2 128.7(7) . . ?
P1 O28 W1 126.6(6) . . ?
W2 O28 W1 90.0(4) . . ?
P1 O29 W8 128.7(6) . . ?
P1 O29 W7 123.6(6) . . ?
W8 O29 W7 89.1(4) . . ?
P1 O29 W10 126.4(7) . . ?
W8 O29 W10 88.5(4) . . ?
W7 O29 W10 88.0(4) . . ?
W9 O30 W8 153.3(7) . . ?
W7 O34 W2 153.1(7) . . ?
W6 O36 W8 150.9(8) . . ?
O35 W1 O12 101.4(6) . . ?
O35 W1 O13 100.9(6) . . ?
O12 W1 O13 93.4(6) . . ?
O35 W1 O11 101.1(6) . . ?
O12 W1 O11 91.2(6) . . ?
O13 W1 O11 156.2(5) . . ?
O35 W1 O24 96.8(6) . . ?
O12 W1 O24 161.5(5) . . ?
O13 W1 O24 86.2(6) . . ?
O11 W1 O24 82.1(5) . . ?
O35 W1 O28 173.3(5) . . ?
O12 W1 O28 80.7(5) . . ?
O13 W1 O28 72.5(4) . . ?
O11 W1 O28 85.2(4) . . ?
O24 W1 O28 81.6(4) . . ?
O35 W1 Eu1 125.8(5) . . ?
O12 W1 Eu1 25.5(4) . . ?
O13 W1 Eu1 81.8(4) . . ?
O11 W1 Eu1 92.7(4) . . ?
O24 W1 Eu1 137.1(3) . . ?
O28 W1 Eu1 55.5(3) . . ?
O33 W2 O9 100.1(6) . . ?
O33 W2 O19 101.5(6) . . ?
O9 W2 O19 93.4(5) . . ?
O33 W2 O13 101.9(6) . . ?
O9 W2 O13 93.4(6) . . ?
O19 W2 O13 154.0(5) . . ?
O33 W2 O34 97.6(6) . . ?
O9 W2 O34 162.3(5) . . ?
O19 W2 O34 81.9(5) . . ?
O13 W2 O34 84.0(5) . . ?
O33 W2 O28 174.8(6) . . ?
O9 W2 O28 82.5(5) . . ?
O19 W2 O28 82.7(4) . . ?
O13 W2 O28 73.3(5) . . ?
O34 W2 O28 80.0(4) . . ?
O33 W2 Eu1 125.1(5) . . ?
O9 W2 Eu1 25.5(4) . . ?
O19 W2 Eu1 91.9(4) . . ?
O13 W2 Eu1 83.7(4) . . ?
O34 W2 Eu1 137.1(3) . . ?
O28 W2 Eu1 57.1(3) . . ?
O14 W3 O10 102.4(7) . . ?
O14 W3 O16 102.3(6) . . ?
O10 W3 O16 92.6(5) . . ?
O14 W3 O8 103.1(6) . . ?
O10 W3 O8 88.5(5) . . ?
O16 W3 O8 153.8(6) . . ?
O14 W3 O15 98.1(6) . . ?
O10 W3 O15 159.2(6) . . ?
O16 W3 O15 85.9(5) . . ?
O8 W3 O15 83.9(5) . . ?
O14 W3 O27 167.4(5) . . ?
O10 W3 O27 89.2(5) . . ?
O16 W3 O27 71.9(5) . . ?
O8 W3 O27 81.9(5) . . ?
O15 W3 O27 70.7(4) . . ?
O32 W4 O7 102.0(6) . . ?
O32 W4 O8 103.5(6) . . ?
O7 W4 O8 90.5(6) . . ?
O32 W4 O6 101.5(6) . . ?
O7 W4 O6 85.2(5) . . ?
O8 W4 O6 154.9(5) . . ?
O32 W4 O2 100.0(6) . . ?
O7 W4 O2 157.4(6) . . ?
O8 W4 O2 89.2(5) . . ?
O6 W4 O2 85.5(5) . . ?
O32 W4 O26 170.0(6) . . ?
O7 W4 O26 85.3(5) . . ?
O8 W4 O26 83.0(5) . . ?
O6 W4 O26 72.0(5) . . ?
O2 W4 O26 72.2(5) . . ?
O37 W5 O20 102.9(6) . . ?
O37 W5 O19 103.3(6) . . ?
O20 W5 O19 87.1(5) . . ?
O37 W5 O3 101.4(6) . . ?
O20 W5 O3 89.3(6) . . ?
O19 W5 O3 155.2(5) . . ?
O37 W5 O6 99.5(6) . . ?
O20 W5 O6 157.6(5) . . ?
O19 W5 O6 88.5(5) . . ?
O3 W5 O6 85.5(5) . . ?
O37 W5 O26 171.2(5) . . ?
O20 W5 O26 84.5(5) . . ?
O19 W5 O26 81.6(4) . . ?
O3 W5 O26 73.7(5) . . ?
O6 W5 O26 73.1(5) . . ?
O4 W6 O36 103.4(6) . . ?
O4 W6 O3 102.4(6) . . ?
O36 W6 O3 89.0(6) . . ?
O4 W6 O2 100.9(6) . . ?
O36 W6 O2 155.6(5) . . ?
O3 W6 O2 87.2(6) . . ?
O4 W6 O1 101.9(6) . . ?
O36 W6 O1 84.8(6) . . ?
O3 W6 O1 155.7(5) . . ?
O2 W6 O1 88.7(6) . . ?
O4 W6 O26 170.9(6) . . ?
O36 W6 O26 84.1(4) . . ?
O3 W6 O26 72.3(5) . . ?
O2 W6 O26 71.9(4) . . ?
O1 W6 O26 83.7(4) . . ?
O38 W7 O34 105.1(6) . . ?
O38 W7 O23 100.2(6) . . ?
O34 W7 O23 91.8(5) . . ?
O38 W7 O20 102.7(6) . . ?
O34 W7 O20 87.0(5) . . ?
O23 W7 O20 156.6(6) . . ?
O38 W7 O21 99.7(6) . . ?
O34 W7 O21 155.1(6) . . ?
O23 W7 O21 84.6(6) . . ?
O20 W7 O21 86.6(6) . . ?
O38 W7 O29 169.9(5) . . ?
O34 W7 O29 83.0(4) . . ?
O23 W7 O29 73.1(5) . . ?
O20 W7 O29 83.6(5) . . ?
O21 W7 O29 72.4(5) . . ?
O5 W8 O21 102.2(7) . . ?
O5 W8 O22 100.9(6) . . ?
O21 W8 O22 87.9(6) . . ?
O5 W8 O30 102.8(6) . . ?
O21 W8 O30 155.0(6) . . ?
O22 W8 O30 89.3(6) . . ?
O5 W8 O36 101.1(6) . . ?
O21 W8 O36 89.1(6) . . ?
O22 W8 O36 157.9(5) . . ?
O30 W8 O36 84.3(6) . . ?
O5 W8 O29 172.5(6) . . ?
O21 W8 O29 73.1(5) . . ?
O22 W8 O29 73.4(5) . . ?
O30 W8 O29 82.3(5) . . ?
O36 W8 O29 84.8(4) . . ?
O18 W9 O15 103.8(6) . . ?
O18 W9 O30 102.4(6) . . ?
O15 W9 O30 153.7(5) . . ?
O18 W9 O1 102.1(6) . . ?
O15 W9 O1 88.6(5) . . ?
O30 W9 O1 84.1(6) . . ?
O18 W9 O17 101.0(6) . . ?
O15 W9 O17 89.9(5) . . ?
O30 W9 O17 86.9(6) . . ?
O1 W9 O17 156.5(5) . . ?
O18 W9 O27 170.6(6) . . ?
O15 W9 O27 70.5(4) . . ?
O30 W9 O27 83.7(5) . . ?
O1 W9 O27 85.5(4) . . ?
O17 W9 O27 71.9(4) . . ?
O39 W10 O24 104.0(7) . . ?
O39 W10 O23 100.1(7) . . ?
O24 W10 O23 89.8(6) . . ?
O39 W10 O25 105.1(7) . . ?
O24 W10 O25 85.6(6) . . ?
O23 W10 O25 154.8(6) . . ?
O39 W10 O22 101.3(7) . . ?
O24 W10 O22 154.8(5) . . ?
O23 W10 O22 86.1(6) . . ?
O25 W10 O22 87.6(6) . . ?
O39 W10 O29 171.2(6) . . ?
O24 W10 O29 82.1(4) . . ?
O23 W10 O29 73.3(5) . . ?
O25 W10 O29 81.5(5) . . ?
O22 W10 O29 72.9(5) . . ?
O31 W11 O25 103.7(6) . . ?
O31 W11 O11 102.0(6) . . ?
O25 W11 O11 86.2(6) . . ?
O31 W11 O16 100.3(6) . . ?
O25 W11 O16 155.9(5) . . ?
O11 W11 O16 90.7(6) . . ?
O31 W11 O17 102.0(6) . . ?
O25 W11 O17 87.4(5) . . ?
O11 W11 O17 156.0(5) . . ?
O16 W11 O17 85.9(5) . . ?
O31 W11 O27 170.4(6) . . ?
O25 W11 O27 84.5(5) . . ?
O11 W11 O27 83.5(5) . . ?
O16 W11 O27 71.5(4) . . ?
O17 W11 O27 72.9(4) . . ?
O9 Eu1 O10 125.6(5) . . ?
O9 Eu1 O12 78.4(4) . . ?
O10 Eu1 O12 77.7(4) . . ?
O9 Eu1 O7 76.1(4) . . ?
O10 Eu1 O7 77.1(4) . . ?
O12 Eu1 O7 122.5(4) . . ?
O9 Eu1 N20 76.3(5) . . ?
O10 Eu1 N20 143.7(5) . . ?
O12 Eu1 N20 138.5(5) . . ?
O7 Eu1 N20 82.1(5) . . ?
O9 Eu1 N31 140.0(5) . . ?
O10 Eu1 N31 83.0(5) . . ?
O12 Eu1 N31 82.4(5) . . ?
O7 Eu1 N31 142.8(5) . . ?
N20 Eu1 N31 96.6(5) . . ?
O9 Eu1 N40 78.3(4) . . ?
O10 Eu1 N40 136.6(5) . . ?
O12 Eu1 N40 72.6(5) . . ?
O7 Eu1 N40 146.1(4) . . ?
N20 Eu1 N40 70.4(5) . . ?
N31 Eu1 N40 62.5(5) . . ?
O9 Eu1 N11 132.2(5) . . ?
O10 Eu1 N11 81.7(5) . . ?
O12 Eu1 N11 149.4(5) . . ?
O7 Eu1 N11 73.3(5) . . ?
N20 Eu1 N11 63.8(5) . . ?
N31 Eu1 N11 72.9(5) . . ?
N40 Eu1 N11 109.6(5) . . ?
O9 Eu1 W2 19.4(3) . . ?
O10 Eu1 W2 106.5(3) . . ?
O12 Eu1 W2 67.6(3) . . ?
O7 Eu1 W2 71.6(3) . . ?
N20 Eu1 W2 94.5(4) . . ?
N31 Eu1 W2 145.1(4) . . ?
N40 Eu1 W2 90.7(4) . . ?
N11 Eu1 W2 140.9(4) . . ?
O9 Eu1 W1 66.9(3) . . ?
O10 Eu1 W1 75.0(3) . . ?
O12 Eu1 W1 19.2(3) . . ?
O7 Eu1 W1 103.9(3) . . ?
N20 Eu1 W1 139.6(4) . . ?
N31 Eu1 W1 100.8(4) . . ?
N40 Eu1 W1 85.9(4) . . ?
N11 Eu1 W1 156.5(4) . . ?
W2 Eu1 W1 52.39(2) . . ?
O28 P1 O27 110.0(7) . . ?
O28 P1 O29 110.5(7) . . ?
O27 P1 O29 108.7(7) . . ?
O28 P1 O26 111.0(7) . . ?
O27 P1 O26 108.2(7) . . ?
O29 P1 O26 108.5(7) . . ?
C12 N11 C21 117.2(19) . . ?
C12 N11 Eu1 123.9(15) . . ?
C21 N11 Eu1 118.9(13) . . ?
C19 N20 C24 115.5(18) . . ?
C19 N20 Eu1 124.1(14) . . ?
C24 N20 Eu1 120.3(13) . . ?
C32 N31 C41 121(2) . . ?
C32 N31 Eu1 120.0(15) . . ?
C41 N31 Eu1 119.2(14) . . ?
C39 N40 C44 115.0(18) . . ?
C39 N40 Eu1 125.6(13) . . ?
C44 N40 Eu1 119.3(12) . . ?
C221 N201 C201 105(2) . . ?
C221 N201 C211 114(2) . . ?
C201 N201 C211 111(2) . . ?
C221 N201 C231 113(2) . . ?
C201 N201 C231 106(2) . . ?
C211 N201 C231 106(2) . . ?
C301 N301 C331 111.9(9) . . ?
C301 N301 C321 108.8(17) . . ?
C331 N301 C321 112.1(17) . . ?
C301 N301 C311 112.7(18) . . ?
C331 N301 C311 110.0(9) . . ?
C321 N301 C311 101.0(15) . . ?
N11 C12 C13 124(2) . . ?
C14 C13 C12 117(2) . . ?
C13 C14 C22 123(3) . . ?
C16 C15 C22 120(3) . . ?
C15 C16 C23 125(3) . . ?
C23 C17 C18 121(2) . . ?
C19 C18 C17 117(2) . . ?
N20 C19 C18 127(2) . . ?
N11 C21 C22 123(2) . . ?
N11 C21 C24 118.9(19) . . ?
C22 C21 C24 118.0(19) . . ?
C14 C22 C21 115(2) . . ?
C14 C22 C15 124(2) . . ?
C21 C22 C15 121(2) . . ?
C17 C23 C24 117(2) . . ?
C17 C23 C16 127(2) . . ?
C24 C23 C16 116(2) . . ?
N20 C24 C23 122(2) . . ?
N20 C24 C21 117.9(18) . . ?
C23 C24 C21 121(2) . . ?
N31 C32 C33 122(3) . . ?
C32 C33 C34 119(3) . . ?
C33 C34 C42 118(3) . . ?
C36 C35 C42 117(3) . . ?
C35 C36 C43 122(3) . . ?
C43 C37 C38 122(2) . . ?
C39 C38 C37 112(2) . . ?
N40 C39 C38 129(2) . . ?
N31 C41 C42 119.7(17) . . ?
N31 C41 C44 119.9(17) . . ?
C42 C41 C44 120.4(16) . . ?
C34 C42 C41 120(2) . . ?
C34 C42 C35 118(2) . . ?
C41 C42 C35 121(2) . . ?
C37 C43 C44 118(2) . . ?
C37 C43 C36 122.7(19) . . ?
C44 C43 C36 119(2) . . ?
N40 C44 C43 122.6(17) . . ?
N40 C44 C41 117.6(16) . . ?
C43 C44 C41 119.6(15) . . ?
C101 N101 C111 124.2(18) . . ?
C101 N101 C131 117.6(18) . . ?
C111 N101 C131 99.4(15) . . ?
C101 N101 C121 109.2(19) . . ?
C111 N101 C121 103.5(14) . . ?
C131 N101 C121 99.6(13) . . ?
N101 C111 C112 110.4(16) . . ?
C113 C112 C111 117.9(18) . . ?
C112 C113 C114 97.4(12) . . ?
C122 C121 N101 145.4(16) . . ?
C121 C122 C123 120.1(16) . . ?
C124 C123 C122 95.3(7) . . ?
C132 C131 N101 112.0(17) . . ?
C131 C132 C133 111.4(16) . . ?
C132 C133 C134 106.6(9) . . ?
N201 C201 C202 119(2) . . ?
C201 C202 C203 114(2) . . ?
C204 C203 C202 110(2) . . ?
C212 C211 N201 113(2) . . ?
C211 C212 C213 110(2) . . ?
C214 C213 C212 123(2) . . ?
N201 C221 C222 113(2) . . ?
C221 C222 C223 110(2) . . ?
C222 C223 C224 108.6(19) . . ?
C232 C231 N201 116(2) . . ?
C231 C232 C233 110(2) . . ?
N301 C301 C302 131.5(19) . . ?
C303 C302 C301 98.7(14) . . ?
C304 C303 C302 103.5(17) . . ?
N301 C311 C312 121.7(15) . . ?
C313 C312 C311 109.4(9) . . ?
C314 C313 C312 109.3(9) . . ?
N301 C321 C322 124.5(17) . . ?
C323 C322 C321 90.6(14) . . ?
C324 C323 C322 98.7(17) . . ?
N301 C331 C332 114.9(15) . . ?
C331 C332 C333 133.0(18) . . ?
C332 C333 C334 106.7(9) . . ?
C232 C233 C234 103(2) . . ?
C104 C103 C102 134.9(13) . . ?
C101 C102 C103 102.0(11) . . ?

_refine_diff_density_max         2.492
_refine_diff_density_min         -3.438
_refine_diff_density_rms         0.324



