# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1400235'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 Eu N7 O40 W10'
_chemical_formula_weight         3217.22

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4112(5)
_cell_length_b                   19.9900(8)
_cell_length_c                   20.8193(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.156(4)
_cell_angle_gamma                90.00
_cell_volume                     5963.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6379
_cell_measurement_theta_min      3.5870
_cell_measurement_theta_max      27.9180

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5633
_exptl_absorpt_coefficient_mu    20.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1280
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34241
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_sigmaI/netI    0.1302
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         25.50
_reflns_number_total             11112
_reflns_number_gt                7079
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0243P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11112
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.57837(7) 0.60271(5) 0.27215(5) 0.0152(2) Uani 1 1 d . . .
W1 W 0.95606(6) 0.62824(4) 0.34930(4) 0.0160(2) Uani 1 1 d . . .
W2 W 0.76181(5) 0.61401(4) 0.41888(4) 0.0159(2) Uani 1 1 d . . .
W3 W 0.80704(5) 0.50289(4) 0.30928(4) 0.01369(19) Uani 1 1 d . . .
W4 W 0.81285(6) 0.62127(4) 0.20187(4) 0.0155(2) Uani 1 1 d . . .
W5 W 0.77479(6) 0.73077(4) 0.30985(4) 0.0175(2) Uani 1 1 d . . .
W6 W 0.36784(5) 0.66860(4) 0.16175(4) 0.0155(2) Uani 1 1 d . . .
W7 W 0.39516(5) 0.50608(4) 0.16120(4) 0.01384(19) Uani 1 1 d . . .
W8 W 0.36472(5) 0.50328(4) 0.31377(4) 0.01431(19) Uani 1 1 d . . .
W9 W 0.34614(5) 0.66583(4) 0.31590(4) 0.01538(19) Uani 1 1 d . . .
W10 W 0.20108(5) 0.56853(4) 0.20644(4) 0.01461(19) Uani 1 1 d . . .
O1 O 1.0758(9) 0.6335(6) 0.3683(6) 0.025(3) Uani 1 1 d . . .
O2 O 0.9059(8) 0.6238(6) 0.4269(6) 0.017(3) Uani 1 1 d . . .
O3 O 0.9143(9) 0.7181(6) 0.3352(6) 0.022(3) Uiso 1 1 d . . .
O4 O 0.9527(8) 0.6305(6) 0.2470(6) 0.015(3) Uani 1 1 d . . .
O5 O 0.9435(8) 0.5357(6) 0.3358(6) 0.017(3) Uani 1 1 d . . .
O6 O 0.7529(8) 0.6122(6) 0.5013(6) 0.017(3) Uani 1 1 d . . .
O7 O 0.7718(9) 0.8169(6) 0.3137(7) 0.027(4) Uani 1 1 d . . .
O8 O 0.8444(9) 0.6223(6) 0.1236(6) 0.021(3) Uani 1 1 d . . .
O9 O 0.8288(9) 0.4195(6) 0.3106(6) 0.022(3) Uani 1 1 d . . .
O10 O 0.8341(8) 0.5276(6) 0.2228(6) 0.019(3) Uiso 1 1 d . . .
O11 O 0.7930(8) 0.5215(6) 0.3992(6) 0.015(3) Uani 1 1 d . . .
O12 O 0.7682(8) 0.7092(6) 0.4003(6) 0.019(3) Uani 1 1 d . . .
O13 O 0.8094(9) 0.7150(6) 0.2239(6) 0.020(3) Uani 1 1 d . . .
O14 O 0.8049(8) 0.6187(6) 0.3118(6) 0.013(3) Uiso 1 1 d . . .
O15 O 0.6844(8) 0.5084(6) 0.2886(6) 0.017(3) Uani 1 1 d . . .
O16 O 0.6889(8) 0.6119(6) 0.1924(6) 0.018(3) Uani 1 1 d . . .
O17 O 0.6568(8) 0.7087(6) 0.2866(6) 0.014(3) Uiso 1 1 d . . .
O18 O 0.6456(8) 0.6063(6) 0.3831(6) 0.015(3) Uiso 1 1 d . . .
O19 O 0.4891(9) 0.6682(6) 0.1893(6) 0.016(3) Uani 1 1 d . . .
O20 O 0.5105(8) 0.5256(6) 0.1888(6) 0.017(3) Uani 1 1 d . . .
O21 O 0.4697(8) 0.6672(6) 0.3265(6) 0.016(3) Uani 1 1 d . . .
O22 O 0.4845(8) 0.5207(6) 0.3231(6) 0.013(3) Uiso 1 1 d . . .
O23 O 0.3329(8) 0.5824(6) 0.3601(6) 0.017(3) Uani 1 1 d . . .
O24 O 0.3743(8) 0.4521(6) 0.2345(6) 0.016(3) Uiso 1 1 d . . .
O25 O 0.3804(8) 0.5869(6) 0.1115(5) 0.011(3) Uiso 1 1 d . . .
O26 O 0.3356(8) 0.7168(6) 0.2368(6) 0.016(3) Uani 1 1 d . . .
O27 O 0.3539(8) 0.5859(6) 0.2349(5) 0.011(3) Uiso 1 1 d . . .
O28 O 0.3116(9) 0.7234(7) 0.3707(6) 0.025(3) Uiso 1 1 d . . .
O29 O 0.3532(8) 0.4404(6) 0.3701(6) 0.015(3) Uiso 1 1 d . . .
O30 O 0.4062(9) 0.4465(6) 0.1032(6) 0.022(3) Uani 1 1 d . . .
O31 O 0.3551(9) 0.7303(7) 0.1031(6) 0.024(3) Uani 1 1 d . . .
O32 O 0.2041(8) 0.6429(6) 0.2784(5) 0.007(3) Uiso 1 1 d . . .
O33 O 0.2261(8) 0.5106(6) 0.2777(6) 0.018(3) Uani 1 1 d . . .
O34 O 0.2484(8) 0.5089(6) 0.1514(6) 0.016(3) Uani 1 1 d . . .
O35 O 0.2302(8) 0.6405(6) 0.1554(6) 0.017(3) Uiso 1 1 d . . .
O36 O 0.0798(9) 0.5596(7) 0.1905(6) 0.025(3) Uani 1 1 d . . .
OW1 O 0.5990(11) 0.3945(8) 0.2434(9) 0.057(5) Uani 1 1 d . . .
OW2 O 0.9115(11) 0.4746(8) 0.5018(7) 0.044(4) Uani 1 1 d . . .
OW3 O 0.424(2) 0.7146(13) -0.0259(13) 0.158(12) Uani 1 1 d . . .
OW4 O 0.557(3) 0.837(3) 0.026(2) 0.21(2) Uani 0.75 1 d P . .
C1 C 0.3917(17) 0.9004(12) 0.1263(12) 0.044(7) Uiso 1 1 d . . .
H1A H 0.4491 0.8862 0.1099 0.053 Uiso 1 1 calc R . .
H1B H 0.3396 0.8823 0.0983 0.053 Uiso 1 1 calc R . .
C2 C 0.389(2) 0.8724(12) 0.2005(13) 0.066(9) Uani 1 1 d . . .
H2A H 0.3279 0.8812 0.2146 0.079 Uiso 1 1 calc R . .
H2B H 0.3990 0.8244 0.2016 0.079 Uiso 1 1 calc R . .
C3 C 0.4644(17) 0.9073(12) 0.2457(12) 0.044(7) Uani 1 1 d . . .
H3A H 0.5245 0.9045 0.2288 0.053 Uiso 1 1 calc R . .
H3B H 0.4490 0.9540 0.2514 0.053 Uiso 1 1 calc R . .
C4 C 0.4078(17) 0.8836(12) 0.3533(12) 0.045(7) Uiso 1 1 d . . .
H4 H 0.3575 0.9122 0.3433 0.054 Uiso 1 1 calc R . .
C5 C 0.530(2) 0.8247(15) 0.3193(15) 0.034(8) Uiso 0.75 1 d P . .
H5 H 0.5660 0.8141 0.2862 0.041 Uiso 0.75 1 calc PR . .
C6 C 0.5469(17) 0.7925(11) 0.3763(12) 0.042(7) Uani 1 1 d . . .
H6 H 0.5931 0.7600 0.3824 0.050 Uiso 1 1 calc R . .
C7 C 0.4239(18) 0.8553(11) 0.4146(12) 0.045(7) Uani 1 1 d . . .
H7 H 0.3874 0.8677 0.4469 0.054 Uiso 1 1 calc R . .
C8 C 0.4925(14) 0.8097(11) 0.4268(10) 0.027(5) Uiso 1 1 d . . .
C9 C 0.5182(14) 0.7829(10) 0.4916(10) 0.022(5) Uiso 1 1 d . . .
C10 C 0.5679(15) 0.7241(12) 0.5026(11) 0.038(6) Uiso 1 1 d . . .
H10 H 0.5755 0.6966 0.4676 0.046 Uiso 1 1 calc R . .
C11 C 0.4988(14) 0.8173(11) 0.5479(9) 0.025(5) Uani 1 1 d . . .
H11 H 0.4604 0.8548 0.5444 0.030 Uiso 1 1 calc R . .
C12 C 0.5369(14) 0.7953(11) 0.6086(10) 0.027(5) Uani 1 1 d . . .
H12 H 0.5272 0.8205 0.6449 0.032 Uiso 1 1 calc R . .
C13 C 0.6072(15) 0.7041(12) 0.5641(11) 0.036(6) Uiso 1 1 d . . .
H13 H 0.6468 0.6672 0.5689 0.043 Uiso 1 1 calc R . .
C14 C 0.6332(13) 0.7218(10) 0.6823(9) 0.022(5) Uani 1 1 d . . .
H14A H 0.6740 0.6836 0.6797 0.027 Uiso 1 1 calc R . .
H14B H 0.6706 0.7593 0.6997 0.027 Uiso 1 1 calc R . .
C15 C 0.5611(14) 0.7064(11) 0.7245(11) 0.034(6) Uani 1 1 d . . .
H15A H 0.5281 0.6659 0.7101 0.041 Uiso 1 1 calc R . .
H15B H 0.5164 0.7427 0.7239 0.041 Uiso 1 1 calc R . .
C16 C 0.6118(15) 0.6966(11) 0.7949(10) 0.031(6) Uiso 1 1 d . . .
H16A H 0.6588 0.6618 0.7957 0.037 Uiso 1 1 calc R . .
H16B H 0.6412 0.7378 0.8110 0.037 Uiso 1 1 calc R . .
C17 C 0.9639(16) 1.0101(12) 0.0218(12) 0.045(7) Uiso 1 1 d . . .
H17A H 0.9313 1.0488 0.0025 0.054 Uiso 1 1 calc R . .
H17B H 0.9970 1.0248 0.0624 0.054 Uiso 1 1 calc R . .
N5 N 0.8908(14) 0.9600(9) 0.0376(12) 0.100(10) Uiso 1 1 d G . .
C18 C 0.8293(16) 0.9397(12) -0.0148(9) 0.085(14) Uiso 0.75 1 d PG . .
H18 H 0.8249 0.9639 -0.0531 0.102 Uiso 0.75 1 calc PR . .
C19 C 0.7744(14) 0.8832(13) -0.0098(10) 0.059(10) Uiso 0.75 1 d PG . .
H19 H 0.7332 0.8695 -0.0449 0.071 Uiso 0.75 1 calc PR . .
C20 C 0.7810(15) 0.8469(10) 0.0475(13) 0.068(12) Uiso 0.75 1 d PG . .
C21 C 0.8426(17) 0.8673(11) 0.0998(10) 0.080(13) Uiso 0.75 1 d PG . .
H21 H 0.8470 0.8430 0.1382 0.096 Uiso 0.75 1 calc PR . .
C22 C 0.8975(13) 0.9238(11) 0.0949(9) 0.070(9) Uiso 1 1 d G . .
H22 H 0.9387 0.9374 0.1299 0.084 Uiso 1 1 calc R . .
C28 C 0.5902(16) 0.5995(10) 0.0631(12) 0.044(7) Uiso 1 1 d . . .
H28A H 0.5829 0.5997 0.1089 0.053 Uiso 1 1 calc R . .
H28B H 0.5282 0.5957 0.0401 0.053 Uiso 1 1 calc R . .
C23 C 0.6749(17) 0.6859(11) -0.0069(10) 0.088(14) Uiso 0.75 1 d PG . .
H23 H 0.6728 0.6578 -0.0426 0.106 Uiso 0.75 1 calc PR . .
C24 C 0.7229(15) 0.7462(12) -0.0066(10) 0.083(10) Uiso 1 1 d G . .
H24 H 0.7529 0.7585 -0.0422 0.100 Uiso 1 1 calc R . .
C25 C 0.7260(15) 0.7881(9) 0.0468(12) 0.051(10) Uiso 0.75 1 d PG . .
C26 C 0.6812(18) 0.7697(12) 0.1000(10) 0.081(13) Uiso 0.75 1 d PG . .
H26 H 0.6833 0.7978 0.1358 0.097 Uiso 0.75 1 calc PR . .
C27 C 0.6332(17) 0.7094(13) 0.0998(10) 0.081(13) Uiso 0.75 1 d PG . .
H27 H 0.6032 0.6971 0.1353 0.097 Uiso 0.75 1 calc PR . .
N6 N 0.6301(16) 0.6674(10) 0.0463(13) 0.078(10) Uiso 0.75 1 d PGD . .
C29 C 0.644(2) 0.5375(12) 0.0492(12) 0.058(9) Uani 1 1 d . . .
H29A H 0.6316 0.5304 0.0030 0.070 Uiso 1 1 calc R . .
H29B H 0.7090 0.5494 0.0575 0.070 Uiso 1 1 calc R . .
C30 C 0.635(2) 0.4737(17) 0.0778(18) 0.053(10) Uiso 0.75 1 d P . .
H30A H 0.6481 0.4792 0.1242 0.064 Uiso 0.75 1 calc PR . .
H30B H 0.5707 0.4600 0.0692 0.064 Uiso 0.75 1 calc PR . .
C31 C 0.6905(19) 0.4206(14) 0.0599(13) 0.066(9) Uani 1 1 d . . .
H31A H 0.6573 0.3991 0.0225 0.080 Uiso 1 1 calc R . .
H31B H 0.6952 0.3882 0.0948 0.080 Uiso 1 1 calc R . .
N7 N 0.7890(12) 0.4358(10) 0.0440(10) 0.064(9) Uiso 0.75 1 d PG . .
C32 C 0.8093(14) 0.4383(10) -0.0197(9) 0.072(9) Uiso 1 1 d G . .
H32 H 0.7675 0.4207 -0.0525 0.087 Uiso 1 1 calc R . .
C33 C 0.8923(16) 0.4671(12) -0.0345(9) 0.070(12) Uiso 0.75 1 d PG . .
H33 H 0.9058 0.4688 -0.0771 0.084 Uiso 0.75 1 calc PR . .
C34 C 0.9549(13) 0.4934(12) 0.0145(12) 0.070(12) Uiso 0.75 1 d PG . .
C35 C 0.9346(14) 0.4909(11) 0.0782(10) 0.067(12) Uiso 0.75 1 d PG . .
H35 H 0.9764 0.5085 0.1110 0.080 Uiso 0.75 1 calc PR . .
C36 C 0.8517(15) 0.4621(11) 0.0930(8) 0.081(10) Uiso 1 1 d G . .
H36 H 0.8381 0.4605 0.1356 0.097 Uiso 1 1 calc R . .
N1 N 0.5332(12) 0.6762(8) 0.8354(8) 0.034(5) Uani 1 1 d . . .
H1C H 0.5567 0.6701 0.8762 0.051 Uiso 1 1 calc R . .
H1D H 0.5072 0.6383 0.8198 0.051 Uiso 1 1 calc R . .
H1E H 0.4903 0.7083 0.8334 0.051 Uiso 1 1 calc R . .
N2 N 0.5870(12) 0.7390(9) 0.6160(8) 0.031(5) Uani 1 1 d . . .
N3 N 0.4657(14) 0.8693(10) 0.3088(8) 0.044(6) Uani 1 1 d . . .
N4 N 0.3868(13) 0.9713(9) 0.1266(8) 0.043(6) Uani 1 1 d . . .
H4A H 0.3879 0.9867 0.0866 0.065 Uiso 1 1 calc R . .
H4B H 0.4352 0.9877 0.1518 0.065 Uiso 1 1 calc R . .
H4C H 0.3340 0.9841 0.1417 0.065 Uiso 1 1 calc R . .


_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
Eu O21 2.402(11) . ?
Eu O17 2.405(12) . ?
Eu O18 2.408(12) . ?
Eu O19 2.422(12) . ?
Eu O15 2.428(12) . ?
Eu O16 2.428(11) . ?
Eu O22 2.439(11) . ?
Eu O20 2.445(12) . ?
Eu W9 3.7783(12) . ?
Eu W2 3.8261(13) . ?
Eu W5 3.8347(13) . ?
Eu W6 3.8376(13) . ?
W1 O1 1.732(14) . ?
W1 O2 1.842(11) . ?
W1 O5 1.877(12) . ?
W1 O3 1.907(13) . ?
W1 O4 2.126(12) . ?
W1 O14 2.243(12) . ?
W2 O6 1.734(12) . ?
W2 O18 1.765(12) . ?
W2 O12 1.946(13) . ?
W2 O11 1.956(12) . ?
W2 O2 2.075(12) . ?
W2 O14 2.379(11) . ?
W3 O9 1.696(12) . ?
W3 O15 1.777(12) . ?
W3 O11 1.941(12) . ?
W3 O10 1.945(12) . ?
W3 O5 2.090(12) . ?
W3 O14 2.317(12) . ?
W4 O8 1.739(11) . ?
W4 O16 1.785(12) . ?
W4 O13 1.931(12) . ?
W4 O10 1.941(13) . ?
W4 O4 2.139(12) . ?
W4 O14 2.304(11) . ?
W4 W5 3.2264(11) . ?
W5 O7 1.725(12) . ?
W5 O17 1.773(12) . ?
W5 O13 1.933(12) . ?
W5 O12 1.943(12) . ?
W5 O3 2.039(13) . ?
W5 O14 2.281(12) . ?
W6 O31 1.733(13) . ?
W6 O19 1.779(13) . ?
W6 O26 1.934(12) . ?
W6 O25 1.958(11) . ?
W6 O35 2.053(12) . ?
W6 O27 2.270(11) . ?
W7 O30 1.715(12) . ?
W7 O20 1.744(12) . ?
W7 O25 1.918(12) . ?
W7 O24 1.918(12) . ?
W7 O34 2.103(12) . ?
W7 O27 2.335(11) . ?
W8 O29 1.740(12) . ?
W8 O22 1.751(12) . ?
W8 O23 1.933(12) . ?
W8 O24 1.960(12) . ?
W8 O33 2.063(13) . ?
W8 O27 2.323(11) . ?
W9 O28 1.731(13) . ?
W9 O21 1.771(12) . ?
W9 O23 1.924(13) . ?
W9 O26 1.928(12) . ?
W9 O32 2.161(11) . ?
W9 O27 2.334(11) . ?
W10 O36 1.752(13) . ?
W10 O34 1.834(12) . ?
W10 O35 1.862(12) . ?
W10 O33 1.886(13) . ?
W10 O32 2.108(11) . ?
W10 O27 2.246(11) . ?
C1 N4 1.42(3) . ?
C1 C2 1.65(3) . ?
C2 C3 1.53(3) . ?
C3 N3 1.52(3) . ?
C4 N3 1.34(3) . ?
C4 C7 1.39(3) . ?
C5 N3 1.29(3) . ?
C5 C6 1.35(4) . ?
C6 C8 1.42(3) . ?
C7 C8 1.35(3) . ?
C8 C9 1.46(3) . ?
C9 C10 1.38(3) . ?
C9 C11 1.41(3) . ?
C10 C13 1.40(3) . ?
C11 C12 1.39(3) . ?
C12 N2 1.34(2) . ?
C13 N2 1.34(3) . ?
C14 C15 1.46(3) . ?
C14 N2 1.51(2) . ?
C15 C16 1.58(3) . ?
C16 N1 1.54(2) . ?
C17 C17 1.51(4) 3_775 ?
C17 N5 1.51(3) . ?
N5 C18 1.3900 . ?
N5 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.42(2) . ?
C21 C22 1.3900 . ?
C28 C29 1.50(3) . ?
C28 N6 1.53(2) . ?
C23 C24 1.3900 . ?
C23 N6 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 N6 1.3900 . ?
C29 C30 1.42(4) . ?
C30 C31 1.40(4) . ?
C31 N7 1.52(3) . ?
N7 C32 1.3900 . ?
N7 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C34 1.51(3) 3_765 ?
C35 C36 1.3900 . ?

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
O21 Eu O17 77.9(4) . . ?
O21 Eu O18 75.4(4) . . ?
O17 Eu O18 73.7(4) . . ?
O21 Eu O19 73.8(4) . . ?
O17 Eu O19 79.6(4) . . ?
O18 Eu O19 142.7(4) . . ?
O21 Eu O15 141.5(4) . . ?
O17 Eu O15 112.7(4) . . ?
O18 Eu O15 72.9(4) . . ?
O19 Eu O15 143.0(4) . . ?
O21 Eu O16 142.2(4) . . ?
O17 Eu O16 71.6(4) . . ?
O18 Eu O16 115.3(4) . . ?
O19 Eu O16 79.0(4) . . ?
O15 Eu O16 72.9(4) . . ?
O21 Eu O22 74.7(4) . . ?
O17 Eu O22 144.4(4) . . ?
O18 Eu O22 77.8(4) . . ?
O19 Eu O22 113.3(4) . . ?
O15 Eu O22 77.7(4) . . ?
O16 Eu O22 141.6(4) . . ?
O21 Eu O20 116.1(4) . . ?
O17 Eu O20 142.2(4) . . ?
O18 Eu O20 142.1(4) . . ?
O19 Eu O20 72.2(4) . . ?
O15 Eu O20 79.0(4) . . ?
O16 Eu O20 78.7(4) . . ?
O22 Eu O20 71.7(4) . . ?
O21 Eu W9 21.3(3) . . ?
O17 Eu W9 95.3(3) . . ?
O18 Eu W9 92.0(3) . . ?
O19 Eu W9 64.8(3) . . ?
O15 Eu W9 141.8(3) . . ?
O16 Eu W9 143.4(3) . . ?
O22 Eu W9 64.7(3) . . ?
O20 Eu W9 94.8(3) . . ?
O21 Eu W2 91.3(3) . . ?
O17 Eu W2 64.7(3) . . ?
O18 Eu W2 19.9(3) . . ?
O19 Eu W2 143.6(3) . . ?
O15 Eu W2 64.1(3) . . ?
O16 Eu W2 95.4(3) . . ?
O22 Eu W2 93.5(3) . . ?
O20 Eu W2 142.5(3) . . ?
W9 Eu W2 109.99(3) . . ?
O21 Eu W5 92.9(3) . . ?
O17 Eu W5 19.9(3) . . ?
O18 Eu W5 64.6(3) . . ?
O19 Eu W5 96.3(3) . . ?
O15 Eu W5 92.9(3) . . ?
O16 Eu W5 64.2(3) . . ?
O22 Eu W5 142.3(3) . . ?
O20 Eu W5 142.8(3) . . ?
W9 Eu W5 112.41(3) . . ?
W2 Eu W5 50.62(2) . . ?
O21 Eu W6 65.4(3) . . ?
O17 Eu W6 95.9(3) . . ?
O18 Eu W6 140.8(3) . . ?
O19 Eu W6 20.4(3) . . ?
O15 Eu W6 142.8(3) . . ?
O16 Eu W6 95.7(3) . . ?
O22 Eu W6 92.9(3) . . ?
O20 Eu W6 64.0(3) . . ?
W9 Eu W6 50.65(2) . . ?
W2 Eu W6 153.14(3) . . ?
W5 Eu W6 114.35(3) . . ?
O1 W1 O2 106.1(6) . . ?
O1 W1 O5 99.9(6) . . ?
O2 W1 O5 92.5(5) . . ?
O1 W1 O3 105.5(6) . . ?
O2 W1 O3 91.9(5) . . ?
O5 W1 O3 151.8(5) . . ?
O1 W1 O4 98.2(5) . . ?
O2 W1 O4 155.7(5) . . ?
O5 W1 O4 83.0(5) . . ?
O3 W1 O4 81.6(5) . . ?
O1 W1 O14 172.7(5) . . ?
O2 W1 O14 81.0(5) . . ?
O5 W1 O14 77.8(5) . . ?
O3 W1 O14 75.4(5) . . ?
O4 W1 O14 74.7(4) . . ?
O6 W2 O18 104.4(5) . . ?
O6 W2 O12 103.2(5) . . ?
O18 W2 O12 93.7(5) . . ?
O6 W2 O11 103.3(5) . . ?
O18 W2 O11 93.3(5) . . ?
O12 W2 O11 150.0(5) . . ?
O6 W2 O2 95.8(5) . . ?
O18 W2 O2 159.8(5) . . ?
O12 W2 O2 81.7(5) . . ?
O11 W2 O2 81.7(5) . . ?
O6 W2 O14 169.1(5) . . ?
O18 W2 O14 86.5(5) . . ?
O12 W2 O14 75.6(4) . . ?
O11 W2 O14 75.7(4) . . ?
O2 W2 O14 73.3(4) . . ?
O6 W2 Eu 132.1(4) . . ?
O18 W2 Eu 27.7(4) . . ?
O12 W2 Eu 86.7(4) . . ?
O11 W2 Eu 86.1(4) . . ?
O2 W2 Eu 132.1(3) . . ?
O14 W2 Eu 58.8(3) . . ?
O9 W3 O15 104.0(6) . . ?
O9 W3 O11 102.2(6) . . ?
O15 W3 O11 91.0(5) . . ?
O9 W3 O10 102.1(6) . . ?
O15 W3 O10 93.1(5) . . ?
O11 W3 O10 153.6(5) . . ?
O9 W3 O5 97.9(6) . . ?
O15 W3 O5 158.0(5) . . ?
O11 W3 O5 83.0(5) . . ?
O10 W3 O5 83.6(5) . . ?
O9 W3 O14 170.1(5) . . ?
O15 W3 O14 85.9(5) . . ?
O11 W3 O14 77.5(4) . . ?
O10 W3 O14 76.8(5) . . ?
O5 W3 O14 72.2(4) . . ?
O9 W3 Eu 131.6(4) . . ?
O15 W3 Eu 27.6(4) . . ?
O11 W3 Eu 85.3(4) . . ?
O10 W3 Eu 86.3(4) . . ?
O5 W3 Eu 130.5(3) . . ?
O14 W3 Eu 58.3(3) . . ?
O8 W4 O16 104.9(6) . . ?
O8 W4 O13 103.2(5) . . ?
O16 W4 O13 94.4(5) . . ?
O8 W4 O10 99.8(5) . . ?
O16 W4 O10 93.2(5) . . ?
O13 W4 O10 153.0(5) . . ?
O8 W4 O4 94.7(5) . . ?
O16 W4 O4 160.4(5) . . ?
O13 W4 O4 81.9(5) . . ?
O10 W4 O4 82.2(5) . . ?
O8 W4 O14 167.8(5) . . ?
O16 W4 O14 87.2(5) . . ?
O13 W4 O14 77.3(5) . . ?
O10 W4 O14 77.2(5) . . ?
O4 W4 O14 73.2(4) . . ?
O8 W4 W5 136.6(4) . . ?
O16 W4 W5 84.5(4) . . ?
O13 W4 W5 33.4(4) . . ?
O10 W4 W5 122.2(4) . . ?
O4 W4 W5 81.9(3) . . ?
O14 W4 W5 45.0(3) . . ?
O8 W4 Eu 133.4(5) . . ?
O16 W4 Eu 28.5(4) . . ?
O13 W4 Eu 87.5(4) . . ?
O10 W4 Eu 86.9(3) . . ?
O4 W4 Eu 131.9(3) . . ?
O14 W4 Eu 58.7(3) . . ?
W5 W4 Eu 65.04(2) . . ?
O7 W5 O17 103.5(6) . . ?
O7 W5 O13 102.5(6) . . ?
O17 W5 O13 92.4(5) . . ?
O7 W5 O12 99.9(6) . . ?
O17 W5 O12 93.7(5) . . ?
O13 W5 O12 154.7(5) . . ?
O7 W5 O3 98.1(6) . . ?
O17 W5 O3 158.4(5) . . ?
O13 W5 O3 82.8(5) . . ?
O12 W5 O3 82.6(5) . . ?
O7 W5 O14 170.2(6) . . ?
O17 W5 O14 86.3(5) . . ?
O13 W5 O14 77.8(5) . . ?
O12 W5 O14 78.1(5) . . ?
O3 W5 O14 72.1(5) . . ?
O7 W5 W4 135.8(4) . . ?
O17 W5 W4 82.5(4) . . ?
O13 W5 W4 33.4(4) . . ?
O12 W5 W4 123.6(4) . . ?
O3 W5 W4 81.9(4) . . ?
O14 W5 W4 45.6(3) . . ?
O7 W5 Eu 130.9(5) . . ?
O17 W5 Eu 27.5(4) . . ?
O13 W5 Eu 87.7(4) . . ?
O12 W5 Eu 86.5(4) . . ?
O3 W5 Eu 131.0(4) . . ?
O14 W5 Eu 58.9(3) . . ?
W4 W5 Eu 65.25(2) . . ?
O31 W6 O19 104.9(5) . . ?
O31 W6 O26 101.5(6) . . ?
O19 W6 O26 93.1(5) . . ?
O31 W6 O25 103.1(5) . . ?
O19 W6 O25 91.4(5) . . ?
O26 W6 O25 153.0(5) . . ?
O31 W6 O35 97.0(5) . . ?
O19 W6 O35 158.1(5) . . ?
O26 W6 O35 82.8(5) . . ?
O25 W6 O35 83.2(5) . . ?
O31 W6 O27 168.8(5) . . ?
O19 W6 O27 86.2(5) . . ?
O26 W6 O27 77.0(5) . . ?
O25 W6 O27 76.8(4) . . ?
O35 W6 O27 71.9(4) . . ?
O31 W6 Eu 133.2(4) . . ?
O19 W6 Eu 28.3(4) . . ?
O26 W6 Eu 86.0(4) . . ?
O25 W6 Eu 85.5(3) . . ?
O35 W6 Eu 129.9(3) . . ?
O27 W6 Eu 58.0(3) . . ?
O30 W7 O20 103.3(6) . . ?
O30 W7 O25 102.6(5) . . ?
O20 W7 O25 92.1(5) . . ?
O30 W7 O24 101.7(5) . . ?
O20 W7 O24 95.1(6) . . ?
O25 W7 O24 152.2(5) . . ?
O30 W7 O34 96.8(5) . . ?
O20 W7 O34 159.8(5) . . ?
O25 W7 O34 82.7(5) . . ?
O24 W7 O34 81.4(5) . . ?
O30 W7 O27 170.6(5) . . ?
O20 W7 O27 86.0(5) . . ?
O25 W7 O27 75.9(4) . . ?
O24 W7 O27 77.9(5) . . ?
O34 W7 O27 73.8(4) . . ?
O30 W7 Eu 131.6(4) . . ?
O20 W7 Eu 28.2(4) . . ?
O25 W7 Eu 86.0(4) . . ?
O24 W7 Eu 87.8(4) . . ?
O34 W7 Eu 131.6(3) . . ?
O27 W7 Eu 57.8(3) . . ?
O29 W8 O22 103.5(6) . . ?
O29 W8 O23 102.1(5) . . ?
O22 W8 O23 93.7(5) . . ?
O29 W8 O24 102.2(5) . . ?
O22 W8 O24 92.3(5) . . ?
O23 W8 O24 152.8(5) . . ?
O29 W8 O33 97.9(5) . . ?
O22 W8 O33 158.5(5) . . ?
O23 W8 O33 81.5(5) . . ?
O24 W8 O33 83.3(5) . . ?
O29 W8 O27 170.6(5) . . ?
O22 W8 O27 85.8(5) . . ?
O23 W8 O27 76.7(5) . . ?
O24 W8 O27 77.4(4) . . ?
O33 W8 O27 72.7(4) . . ?
O29 W8 Eu 131.5(4) . . ?
O22 W8 Eu 28.0(4) . . ?
O23 W8 Eu 85.9(3) . . ?
O24 W8 Eu 87.1(3) . . ?
O33 W8 Eu 130.5(3) . . ?
O27 W8 Eu 57.8(3) . . ?
O28 W9 O21 105.4(6) . . ?
O28 W9 O23 102.1(5) . . ?
O21 W9 O23 95.9(5) . . ?
O28 W9 O26 102.1(6) . . ?
O21 W9 O26 94.8(5) . . ?
O23 W9 O26 149.7(5) . . ?
O28 W9 O32 92.9(5) . . ?
O21 W9 O32 161.7(5) . . ?
O23 W9 O32 81.4(5) . . ?
O26 W9 O32 79.6(4) . . ?
O28 W9 O27 166.1(5) . . ?
O21 W9 O27 88.5(5) . . ?
O23 W9 O27 76.6(4) . . ?
O26 W9 O27 75.5(5) . . ?
O32 W9 O27 73.2(4) . . ?
O28 W9 Eu 134.9(4) . . ?
O21 W9 Eu 29.6(4) . . ?
O23 W9 Eu 87.8(3) . . ?
O26 W9 Eu 87.8(3) . . ?
O32 W9 Eu 132.2(3) . . ?
O27 W9 Eu 59.0(3) . . ?
O36 W10 O34 104.3(6) . . ?
O36 W10 O35 104.6(6) . . ?
O34 W10 O35 91.4(5) . . ?
O36 W10 O33 100.9(6) . . ?
O34 W10 O33 92.3(5) . . ?
O35 W10 O33 152.5(5) . . ?
O36 W10 O32 98.6(5) . . ?
O34 W10 O32 157.1(5) . . ?
O35 W10 O32 82.7(5) . . ?
O33 W10 O32 83.4(5) . . ?
O36 W10 O27 174.6(5) . . ?
O34 W10 O27 81.1(5) . . ?
O35 W10 O27 75.9(5) . . ?
O33 W10 O27 77.8(5) . . ?
O32 W10 O27 76.0(4) . . ?
W1 O2 W2 114.6(6) . . ?
W1 O3 W5 116.3(6) . . ?
W1 O4 W4 110.9(5) . . ?
W1 O5 W3 115.0(6) . . ?
W4 O10 W3 114.2(6) . . ?
W3 O11 W2 115.7(6) . . ?
W5 O12 W2 114.7(6) . . ?
W4 O13 W5 113.2(6) . . ?
W1 O14 W5 95.7(4) . . ?
W1 O14 W4 101.2(4) . . ?
W5 O14 W4 89.5(4) . . ?
W1 O14 W3 94.4(4) . . ?
W5 O14 W3 169.8(6) . . ?
W4 O14 W3 89.8(4) . . ?
W1 O14 W2 91.1(4) . . ?
W5 O14 W2 89.3(4) . . ?
W4 O14 W2 167.8(6) . . ?
W3 O14 W2 89.3(4) . . ?
W3 O15 Eu 132.6(6) . . ?
W4 O16 Eu 130.9(6) . . ?
W5 O17 Eu 132.7(6) . . ?
W2 O18 Eu 132.3(6) . . ?
W6 O19 Eu 131.4(6) . . ?
W7 O20 Eu 132.1(6) . . ?
W9 O21 Eu 129.1(6) . . ?
W8 O22 Eu 132.2(6) . . ?
W9 O23 W8 115.5(6) . . ?
W7 O24 W8 114.0(6) . . ?
W7 O25 W6 115.2(6) . . ?
W9 O26 W6 115.0(6) . . ?
W10 O27 W6 95.2(4) . . ?
W10 O27 W8 93.8(4) . . ?
W6 O27 W8 171.0(6) . . ?
W10 O27 W9 100.1(4) . . ?
W6 O27 W9 90.1(4) . . ?
W8 O27 W9 88.9(4) . . ?
W10 O27 W7 91.9(4) . . ?
W6 O27 W7 90.6(4) . . ?
W8 O27 W7 88.6(4) . . ?
W9 O27 W7 167.9(6) . . ?
W10 O32 W9 110.6(5) . . ?
W10 O33 W8 115.2(6) . . ?
W10 O34 W7 113.3(6) . . ?
W10 O35 W6 116.7(6) . . ?
N4 C1 C2 109.1(18) . . ?
C3 C2 C1 109(2) . . ?
N3 C3 C2 104(2) . . ?
N3 C4 C7 119(2) . . ?
N3 C5 C6 123(3) . . ?
C5 C6 C8 118(2) . . ?
C8 C7 C4 120(2) . . ?
C7 C8 C6 118(2) . . ?
C7 C8 C9 122.0(19) . . ?
C6 C8 C9 119(2) . . ?
C10 C9 C11 115(2) . . ?
C10 C9 C8 122.7(19) . . ?
C11 C9 C8 122.3(19) . . ?
C9 C10 C13 123(2) . . ?
C12 C11 C9 120.4(19) . . ?
N2 C12 C11 121.6(19) . . ?
N2 C13 C10 119(2) . . ?
C15 C14 N2 109.0(16) . . ?
C14 C15 C16 107.3(17) . . ?
N1 C16 C15 104.3(16) . . ?
C17 C17 N5 120(2) 3_775 . ?
C18 N5 C22 120.0 . . ?
C18 N5 C17 115.1(19) . . ?
C22 N5 C17 123.0(19) . . ?
N5 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C25 116(2) . . ?
C21 C20 C25 124(2) . . ?
C20 C21 C22 120.0 . . ?
C21 C22 N5 120.0 . . ?
C29 C28 N6 118(2) . . ?
C24 C23 N6 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C20 119(2) . . ?
C26 C25 C20 121(2) . . ?
C25 C26 C27 120.0 . . ?
N6 C27 C26 120.0 . . ?
C27 N6 C23 120.0 . . ?
C27 N6 C28 109.5(19) . . ?
C23 N6 C28 129.4(19) . . ?
C30 C29 C28 126(2) . . ?
C31 C30 C29 120(3) . . ?
C30 C31 N7 118(2) . . ?
C32 N7 C36 120.0 . . ?
C32 N7 C31 120.8(17) . . ?
C36 N7 C31 117.6(17) . . ?
C33 C32 N7 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C34 107(3) . 3_765 ?
C35 C34 C34 132(3) . 3_765 ?
C36 C35 C34 120.0 . . ?
C35 C36 N7 120.0 . . ?
C12 N2 C13 120.4(19) . . ?
C12 N2 C14 118.5(17) . . ?
C13 N2 C14 120.3(19) . . ?
C5 N3 C4 121(2) . . ?
C5 N3 C3 116(2) . . ?
C4 N3 C3 123(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.442
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.445
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1400236'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H36 N4 O45 W12'
_chemical_formula_weight         3210.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0073(7)
_cell_length_b                   20.1231(15)
_cell_length_c                   23.5367(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.435(6)
_cell_angle_gamma                90.00
_cell_volume                     5531.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2802
_cell_measurement_theta_min      3.4790
_cell_measurement_theta_max      24.5220

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5545
_exptl_absorpt_coefficient_mu    24.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1280
_diffrn_standards_number         28794
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25982
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.1790
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10891
_reflns_number_gt                5399
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0139P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10891
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.83291(8) 0.45986(6) 0.68245(5) 0.0343(3) Uani 1 1 d . . .
W2 W 0.89475(8) 0.61192(7) 0.64888(5) 0.0447(3) Uani 1 1 d . . .
W3 W 0.52498(8) 0.49964(6) 0.63404(4) 0.0339(3) Uani 1 1 d . . .
W4 W 0.58577(9) 0.65287(7) 0.60198(5) 0.0443(3) Uani 1 1 d . . .
W5 W 0.41571(8) 0.62682(6) 0.69143(5) 0.0356(3) Uani 1 1 d . . .
W6 W 0.77864(8) 0.75260(6) 0.71593(5) 0.0408(3) Uani 1 1 d . . .
W7 W 0.60671(8) 0.73208(6) 0.80097(5) 0.0353(3) Uani 1 1 d . . .
W8 W 0.53723(9) 0.56052(6) 0.83917(5) 0.0377(3) Uani 1 1 d . . .
W9 W 0.87713(8) 0.69570(6) 0.84533(5) 0.0433(3) Uani 1 1 d . . .
W10 W 0.80896(9) 0.52291(7) 0.87991(5) 0.0453(3) Uani 1 1 d . . .
W11 W 1.00135(8) 0.55354(7) 0.78085(5) 0.0461(3) Uani 1 1 d . . .
W12 W 0.63915(8) 0.43154(6) 0.78175(5) 0.0349(3) Uani 1 1 d . . .
O1 O 0.5667(13) 0.6952(10) 0.5374(7) 0.052(5) Uani 1 1 d . . .
O2 O 0.4454(12) 0.6719(9) 0.6223(7) 0.047(5) Uani 1 1 d . . .
O3 O 0.5330(13) 0.5671(9) 0.5756(6) 0.044(5) Uani 1 1 d . . .
O4 O 0.4562(12) 0.4364(9) 0.5884(7) 0.046(5) Uani 1 1 d . . .
O5 O 0.7404(11) 0.6223(9) 0.6078(6) 0.038(5) Uani 1 1 d . . .
O6 O 0.3923(11) 0.5440(9) 0.6468(7) 0.037(5) Uani 1 1 d . . .
O7 O 0.6581(12) 0.7227(9) 0.6547(7) 0.042(5) Uani 1 1 d . . .
O8 O 0.5900(11) 0.5941(9) 0.6834(6) 0.033(4) Uani 1 1 d . . .
O9 O 0.6804(11) 0.4780(8) 0.6372(7) 0.037(5) Uani 1 1 d . . .
O10 O 0.8082(12) 0.8276(9) 0.6887(7) 0.051(5) Uani 1 1 d . . .
O11 O 0.2756(12) 0.6510(9) 0.6830(7) 0.043(5) Uiso 1 1 d . . .
O12 O 0.9637(14) 0.6408(11) 0.5967(9) 0.075(7) Uani 1 1 d . . .
O13 O 0.8919(11) 0.5172(9) 0.6302(6) 0.034(4) Uani 1 1 d . . .
O14 O 0.8765(12) 0.6960(10) 0.6874(7) 0.048(5) Uani 1 1 d . . .
O15 O 0.5440(10) 0.4563(8) 0.7075(6) 0.032(4) Uani 1 1 d . . .
O16 O 0.4413(11) 0.5766(8) 0.7615(7) 0.035(4) Uani 1 1 d . . .
O17 O 0.6611(10) 0.7936(9) 0.7533(6) 0.031(4) Uani 1 1 d . . .
O18 O 0.4919(11) 0.6994(9) 0.7368(7) 0.043(5) Uani 1 1 d . . .
O19 O 0.8640(11) 0.3871(9) 0.6522(7) 0.041(5) Uani 1 1 d . . .
O20 O 0.9777(12) 0.4682(9) 0.7385(7) 0.049(5) Uani 1 1 d . . .
O21 O 1.0299(12) 0.5955(9) 0.7118(8) 0.051(5) Uani 1 1 d . . .
O22 O 0.7624(11) 0.4286(8) 0.7417(7) 0.033(4) Uani 1 1 d . . .
O23 O 0.8313(11) 0.5640(8) 0.7198(6) 0.032(4) Uani 1 1 d . . .
O24 O 0.7385(10) 0.6771(8) 0.7691(6) 0.026(4) Uani 1 1 d . . .
O25 O 0.8968(11) 0.7606(9) 0.7888(7) 0.041(5) Uani 1 1 d . . .
O26 O 0.6808(10) 0.5397(8) 0.7986(6) 0.028(4) Uani 1 1 d . . .
O27 O 0.6103(12) 0.3495(9) 0.7849(7) 0.042(5) Uani 1 1 d . . .
O28 O 0.5268(11) 0.4656(8) 0.8196(7) 0.036(4) Uani 1 1 d . . .
O29 O 0.5298(12) 0.7859(10) 0.8328(7) 0.048(5) Uani 1 1 d . . .
O30 O 0.5774(12) 0.6498(9) 0.8387(6) 0.037(5) Uani 1 1 d . . .
O31 O 0.7460(11) 0.7407(9) 0.8608(7) 0.040(5) Uani 1 1 d . . .
O32 O 0.4338(12) 0.5607(9) 0.8773(7) 0.045(5) Uani 1 1 d . . .
O33 O 0.6655(12) 0.5409(8) 0.9021(7) 0.040(4) Uani 1 1 d . . .
O34 O 0.9766(13) 0.7255(10) 0.9037(8) 0.064(6) Uani 1 1 d . . .
O35 O 0.8343(12) 0.6178(9) 0.8803(6) 0.043(5) Uani 1 1 d . . .
O36 O 0.9731(12) 0.6365(9) 0.8118(7) 0.042(5) Uani 1 1 d . . .
O37 O 0.9232(12) 0.5157(8) 0.8356(7) 0.043(5) Uani 1 1 d . . .
O38 O 1.1407(12) 0.5383(9) 0.8134(8) 0.055(5) Uani 1 1 d . . .
O39 O 0.7543(13) 0.4353(9) 0.8553(7) 0.051(5) Uani 1 1 d . . .
O40 O 0.8860(15) 0.5027(10) 0.9494(7) 0.065(6) Uani 1 1 d . . .
OW1 O 0.731(2) 0.7977(19) 0.9680(12) 0.111(13) Uani 0.75 1 d P . .
OW2 O 0.9550(14) 0.3491(11) 0.8199(8) 0.069(7) Uani 1 1 d . . .
OW3A O 0.422(5) 0.378(4) 0.910(3) 0.16(2) Uiso 0.50 1 d P . .
OW3B O 0.540(5) 0.341(4) 0.903(3) 0.038(17) Uiso 0.25 1 d P . .
OW4A O 0.827(6) 0.652(5) 1.041(3) 0.07(2) Uiso 0.25 1 d P . .
OW4B O 1.072(5) 0.288(4) 0.966(3) 0.18(3) Uiso 0.50 1 d P . .
OW5 O 0.836(7) 0.417(6) 1.048(4) 0.12(3) Uiso 0.25 1 d P . .
C1 C 0.212(3) 0.445(2) 0.6916(18) 0.136(16) Uiso 1 1 d . . .
H1A H 0.1360 0.4495 0.6987 0.163 Uiso 1 1 calc R . .
H1B H 0.2297 0.4878 0.6761 0.163 Uiso 1 1 calc R . .
C2 C 0.206(3) 0.400(3) 0.6486(19) 0.082(14) Uiso 0.75 1 d P . .
H2A H 0.1942 0.3571 0.6650 0.098 Uiso 0.75 1 calc PR . .
H2B H 0.2799 0.3988 0.6392 0.098 Uiso 0.75 1 calc PR . .
C3 C 0.123(2) 0.4061(16) 0.5953(12) 0.056(8) Uiso 1 1 d . . .
H3A H 0.0476 0.4122 0.6032 0.067 Uiso 1 1 calc R . .
H3B H 0.1210 0.3655 0.5728 0.067 Uiso 1 1 calc R . .
C4 C 0.119(3) 0.524(2) 0.5732(15) 0.081(12) Uani 1 1 d . . .
H4 H 0.0741 0.5294 0.6003 0.097 Uiso 1 1 calc R . .
C5 C 0.216(2) 0.4521(17) 0.5240(12) 0.057(9) Uani 1 1 d . . .
H5 H 0.2395 0.4097 0.5163 0.069 Uiso 1 1 calc R . .
C6 C 0.247(2) 0.5050(16) 0.4986(12) 0.049(8) Uiso 1 1 d . . .
H6 H 0.2930 0.4982 0.4722 0.058 Uiso 1 1 calc R . .
C7 C 0.151(3) 0.5809(17) 0.5471(13) 0.067(10) Uani 1 1 d . . .
H7 H 0.1282 0.6232 0.5557 0.081 Uiso 1 1 calc R . .
C8 C 0.2175(19) 0.5712(15) 0.5084(10) 0.038(7) Uani 1 1 d . . .
C9 C 0.2561(18) 0.6285(16) 0.4797(11) 0.042(8) Uani 1 1 d . . .
C10 C 0.3500(18) 0.6291(14) 0.4590(10) 0.036(6) Uiso 1 1 d . . .
H10 H 0.3975 0.5921 0.4668 0.043 Uiso 1 1 calc R . .
C11 C 0.194(2) 0.6857(19) 0.4713(13) 0.073(12) Uani 1 1 d . . .
H11 H 0.1291 0.6889 0.4868 0.087 Uiso 1 1 calc R . .
C12 C 0.222(2) 0.7375(17) 0.4415(13) 0.029(8) Uiso 0.75 1 d P . .
H12 H 0.1770 0.7758 0.4364 0.034 Uiso 0.75 1 calc PR . .
C13 C 0.3844(16) 0.6804(13) 0.4263(10) 0.029(7) Uani 1 1 d . . .
H13 H 0.4495 0.6770 0.4114 0.035 Uiso 1 1 calc R . .
C14 C 0.340(2) 0.7940(14) 0.3837(11) 0.049(8) Uani 1 1 d . . .
H14A H 0.3452 0.8326 0.4088 0.059 Uiso 1 1 calc R . .
H14B H 0.4126 0.7889 0.3732 0.059 Uiso 1 1 calc R . .
C15 C 0.254(2) 0.8059(14) 0.3320(10) 0.044(8) Uani 1 1 d . . .
H15A H 0.2764 0.8444 0.3127 0.053 Uiso 1 1 calc R . .
H15B H 0.1834 0.8173 0.3434 0.053 Uiso 1 1 calc R . .
C16 C 0.228(2) 0.7515(15) 0.2894(12) 0.052(8) Uani 1 1 d . . .
H16A H 0.2102 0.7118 0.3088 0.063 Uiso 1 1 calc R . .
H16B H 0.2963 0.7422 0.2750 0.063 Uiso 1 1 calc R . .
N1 N 0.292(2) 0.4373(15) 0.7494(12) 0.100(10) Uiso 1 1 d . . .
H1C H 0.2866 0.4722 0.7717 0.150 Uiso 1 1 calc R . .
H1D H 0.3636 0.4344 0.7447 0.150 Uiso 1 1 calc R . .
H1E H 0.2749 0.4005 0.7663 0.150 Uiso 1 1 calc R . .
N2 N 0.1483(19) 0.4620(14) 0.5615(10) 0.049(7) Uani 1 1 d . . .
N3 N 0.3192(15) 0.7332(13) 0.4181(9) 0.045(6) Uani 1 1 d . . .
N4 N 0.1309(17) 0.7670(12) 0.2386(9) 0.066(8) Uani 1 1 d . . .
H4A H 0.1191 0.7327 0.2141 0.099 Uiso 1 1 calc R . .
H4B H 0.1478 0.8029 0.2202 0.099 Uiso 1 1 calc R . .
H4C H 0.0680 0.7746 0.2515 0.099 Uiso 1 1 calc R . .


_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
W1 O19 1.708(16) . ?
W1 O22 1.898(15) . ?
W1 O9 1.927(14) . ?
W1 O20 1.930(16) . ?
W1 O13 1.936(15) . ?
W1 O23 2.274(16) . ?
W2 O12 1.732(17) . ?
W2 O5 1.892(14) . ?
W2 O21 1.954(16) . ?
W2 O13 1.955(17) . ?
W2 O14 1.957(18) . ?
W2 O23 2.211(14) . ?
W3 O4 1.744(17) . ?
W3 O9 1.901(13) . ?
W3 O15 1.903(15) . ?
W3 O6 1.910(13) . ?
W3 O3 1.952(17) . ?
W3 O8 2.269(17) . ?
W4 O1 1.711(16) . ?
W4 O3 1.892(19) . ?
W4 O2 1.894(14) . ?
W4 O5 1.930(13) . ?
W4 O7 1.941(17) . ?
W4 O8 2.242(15) . ?
W5 O11 1.717(14) . ?
W5 O16 1.897(16) . ?
W5 O18 1.913(18) . ?
W5 O6 1.956(17) . ?
W5 O2 1.967(15) . ?
W5 O8 2.243(13) . ?
W6 O10 1.708(17) . ?
W6 O14 1.869(16) . ?
W6 O7 1.888(16) . ?
W6 O25 1.962(15) . ?
W6 O17 2.005(13) . ?
W6 O24 2.095(15) . ?
W6 W9 3.2112(17) . ?
W6 W7 3.2186(14) . ?
W7 O29 1.705(16) . ?
W7 O17 1.888(15) . ?
W7 O18 1.909(16) . ?
W7 O31 1.928(15) . ?
W7 O30 1.949(17) . ?
W7 O24 2.201(13) . ?
W8 O32 1.694(13) . ?
W8 O30 1.861(18) . ?
W8 O33 1.913(15) . ?
W8 O16 1.949(15) . ?
W8 O28 1.962(17) . ?
W8 O26 2.196(13) . ?
W9 O34 1.706(18) . ?
W9 O35 1.897(18) . ?
W9 O25 1.917(16) . ?
W9 O31 1.924(15) . ?
W9 O36 1.948(16) . ?
W9 O24 2.177(14) . ?
W10 O40 1.730(16) . ?
W10 O37 1.912(16) . ?
W10 O39 1.923(19) . ?
W10 O35 1.933(19) . ?
W10 O33 1.947(14) . ?
W10 O26 2.185(14) . ?
W11 O38 1.699(15) . ?
W11 O36 1.883(17) . ?
W11 O37 1.919(17) . ?
W11 O21 1.932(17) . ?
W11 O20 1.973(19) . ?
W11 O23 2.217(14) . ?
W12 O27 1.692(17) . ?
W12 O28 1.908(14) . ?
W12 O15 1.918(15) . ?
W12 O22 1.932(13) . ?
W12 O39 1.949(17) . ?
W12 O26 2.248(16) . ?
OW3A OW3B 1.64(7) . ?
OW4A OW4B 1.75(10) 3_767 ?
OW4B OW4A 1.75(10) 3_767 ?
C1 C2 1.35(5) . ?
C1 N1 1.48(4) . ?
C2 C3 1.41(4) . ?
C3 N2 1.45(3) . ?
C4 N2 1.34(4) . ?
C4 C7 1.40(4) . ?
C5 C6 1.32(4) . ?
C5 N2 1.35(3) . ?
C6 C8 1.41(4) . ?
C7 C8 1.36(3) . ?
C8 C9 1.46(3) . ?
C9 C10 1.33(3) . ?
C9 C11 1.36(4) . ?
C10 C13 1.41(3) . ?
C11 C12 1.34(4) . ?
C12 N3 1.41(3) . ?
C13 N3 1.31(3) . ?
C14 C15 1.42(3) . ?
C14 N3 1.52(3) . ?
C15 C16 1.47(3) . ?
C16 N4 1.50(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 W1 O22 101.6(7) . . ?
O19 W1 O9 101.8(7) . . ?
O22 W1 O9 86.6(6) . . ?
O19 W1 O20 96.3(7) . . ?
O22 W1 O20 90.6(6) . . ?
O9 W1 O20 161.9(7) . . ?
O19 W1 O13 95.6(7) . . ?
O22 W1 O13 162.8(6) . . ?
O9 W1 O13 88.7(6) . . ?
O20 W1 O13 88.7(6) . . ?
O19 W1 O23 166.9(6) . . ?
O22 W1 O23 88.6(6) . . ?
O9 W1 O23 86.9(6) . . ?
O20 W1 O23 75.1(7) . . ?
O13 W1 O23 74.6(6) . . ?
O12 W2 O5 100.0(8) . . ?
O12 W2 O21 98.3(8) . . ?
O5 W2 O21 161.5(6) . . ?
O12 W2 O13 98.9(8) . . ?
O5 W2 O13 91.7(7) . . ?
O21 W2 O13 88.4(7) . . ?
O12 W2 O14 99.3(8) . . ?
O5 W2 O14 86.5(7) . . ?
O21 W2 O14 87.6(7) . . ?
O13 W2 O14 161.7(6) . . ?
O12 W2 O23 170.5(7) . . ?
O5 W2 O23 88.0(6) . . ?
O21 W2 O23 74.1(6) . . ?
O13 W2 O23 75.7(6) . . ?
O14 W2 O23 86.1(6) . . ?
O4 W3 O9 100.2(7) . . ?
O4 W3 O15 99.5(7) . . ?
O9 W3 O15 87.1(6) . . ?
O4 W3 O6 98.3(7) . . ?
O9 W3 O6 161.5(7) . . ?
O15 W3 O6 89.9(6) . . ?
O4 W3 O3 99.6(7) . . ?
O9 W3 O3 88.8(7) . . ?
O15 W3 O3 160.8(7) . . ?
O6 W3 O3 88.0(6) . . ?
O4 W3 O8 169.6(7) . . ?
O9 W3 O8 87.3(6) . . ?
O15 W3 O8 87.9(6) . . ?
O6 W3 O8 74.3(6) . . ?
O3 W3 O8 73.2(6) . . ?
O1 W4 O3 101.3(8) . . ?
O1 W4 O2 100.4(7) . . ?
O3 W4 O2 91.0(7) . . ?
O1 W4 O5 98.6(7) . . ?
O3 W4 O5 88.7(7) . . ?
O2 W4 O5 160.7(6) . . ?
O1 W4 O7 98.9(8) . . ?
O3 W4 O7 159.4(7) . . ?
O2 W4 O7 89.1(7) . . ?
O5 W4 O7 84.5(7) . . ?
O1 W4 O8 173.5(7) . . ?
O3 W4 O8 74.9(6) . . ?
O2 W4 O8 74.7(6) . . ?
O5 W4 O8 86.6(6) . . ?
O7 W4 O8 85.3(6) . . ?
O11 W5 O16 102.0(7) . . ?
O11 W5 O18 100.2(7) . . ?
O16 W5 O18 87.8(7) . . ?
O11 W5 O6 99.5(7) . . ?
O16 W5 O6 89.2(7) . . ?
O18 W5 O6 160.3(5) . . ?
O11 W5 O2 97.8(7) . . ?
O16 W5 O2 160.2(6) . . ?
O18 W5 O2 87.4(7) . . ?
O6 W5 O2 88.9(7) . . ?
O11 W5 O8 168.8(6) . . ?
O16 W5 O8 87.2(6) . . ?
O18 W5 O8 86.4(6) . . ?
O6 W5 O8 74.0(6) . . ?
O2 W5 O8 73.3(6) . . ?
O10 W6 O14 101.6(8) . . ?
O10 W6 O7 100.6(8) . . ?
O14 W6 O7 88.1(7) . . ?
O10 W6 O25 94.9(8) . . ?
O14 W6 O25 88.6(7) . . ?
O7 W6 O25 164.5(7) . . ?
O10 W6 O17 91.7(7) . . ?
O14 W6 O17 166.7(7) . . ?
O7 W6 O17 88.5(6) . . ?
O25 W6 O17 91.3(6) . . ?
O10 W6 O24 164.0(7) . . ?
O14 W6 O24 91.3(7) . . ?
O7 W6 O24 89.0(6) . . ?
O25 W6 O24 75.9(6) . . ?
O17 W6 O24 75.8(6) . . ?
O10 W6 W9 127.4(6) . . ?
O14 W6 W9 90.0(5) . . ?
O7 W6 W9 131.2(5) . . ?
O25 W6 W9 33.7(5) . . ?
O17 W6 W9 82.7(4) . . ?
O24 W6 W9 42.2(4) . . ?
O10 W6 W7 124.5(5) . . ?
O14 W6 W7 133.8(6) . . ?
O7 W6 W7 86.9(4) . . ?
O25 W6 W7 84.5(4) . . ?
O17 W6 W7 33.1(5) . . ?
O24 W6 W7 42.7(4) . . ?
W9 W6 W7 60.82(3) . . ?
O29 W7 O17 98.2(7) . . ?
O29 W7 O18 101.6(7) . . ?
O17 W7 O18 92.4(7) . . ?
O29 W7 O31 95.1(7) . . ?
O17 W7 O31 90.8(6) . . ?
O18 W7 O31 162.4(7) . . ?
O29 W7 O30 99.6(7) . . ?
O17 W7 O30 162.3(6) . . ?
O18 W7 O30 83.9(7) . . ?
O31 W7 O30 87.8(6) . . ?
O29 W7 O24 167.1(7) . . ?
O17 W7 O24 75.6(6) . . ?
O18 W7 O24 90.1(6) . . ?
O31 W7 O24 74.0(6) . . ?
O30 W7 O24 87.0(6) . . ?
O29 W7 W6 133.1(6) . . ?
O17 W7 W6 35.4(4) . . ?
O18 W7 W6 90.1(4) . . ?
O31 W7 W6 82.5(4) . . ?
O30 W7 W6 127.0(4) . . ?
O24 W7 W6 40.2(4) . . ?
O32 W8 O30 103.0(7) . . ?
O32 W8 O33 98.5(7) . . ?
O30 W8 O33 92.3(7) . . ?
O32 W8 O16 98.7(7) . . ?
O30 W8 O16 86.1(7) . . ?
O33 W8 O16 162.7(6) . . ?
O32 W8 O28 96.4(7) . . ?
O30 W8 O28 160.2(6) . . ?
O33 W8 O28 88.7(7) . . ?
O16 W8 O28 87.1(7) . . ?
O32 W8 O26 167.8(7) . . ?
O30 W8 O26 87.2(6) . . ?
O33 W8 O26 74.0(6) . . ?
O16 W8 O26 88.7(5) . . ?
O28 W8 O26 74.1(5) . . ?
O34 W9 O35 98.7(8) . . ?
O34 W9 O25 98.2(8) . . ?
O35 W9 O25 162.5(7) . . ?
O34 W9 O31 97.6(8) . . ?
O35 W9 O31 89.5(6) . . ?
O25 W9 O31 92.8(7) . . ?
O34 W9 O36 99.9(8) . . ?
O35 W9 O36 85.1(7) . . ?
O25 W9 O36 87.4(7) . . ?
O31 W9 O36 162.3(7) . . ?
O34 W9 O24 169.1(8) . . ?
O35 W9 O24 89.0(6) . . ?
O25 W9 O24 74.9(6) . . ?
O31 W9 O24 74.6(6) . . ?
O36 W9 O24 88.4(6) . . ?
O34 W9 W6 132.3(7) . . ?
O35 W9 W6 129.0(4) . . ?
O25 W9 W6 34.6(4) . . ?
O31 W9 W6 82.8(5) . . ?
O36 W9 W6 87.5(5) . . ?
O24 W9 W6 40.3(4) . . ?
O40 W10 O37 101.8(8) . . ?
O40 W10 O39 98.1(9) . . ?
O37 W10 O39 90.2(7) . . ?
O40 W10 O35 100.3(8) . . ?
O37 W10 O35 86.9(7) . . ?
O39 W10 O35 161.7(7) . . ?
O40 W10 O33 95.9(8) . . ?
O37 W10 O33 162.2(6) . . ?
O39 W10 O33 89.5(7) . . ?
O35 W10 O33 87.9(6) . . ?
O40 W10 O26 167.8(7) . . ?
O37 W10 O26 89.0(6) . . ?
O39 W10 O26 75.9(6) . . ?
O35 W10 O26 86.0(6) . . ?
O33 W10 O26 73.7(6) . . ?
O38 W11 O36 103.4(7) . . ?
O38 W11 O37 102.1(8) . . ?
O36 W11 O37 86.1(7) . . ?
O38 W11 O21 96.3(8) . . ?
O36 W11 O21 91.2(7) . . ?
O37 W11 O21 161.5(6) . . ?
O38 W11 O20 94.7(7) . . ?
O36 W11 O20 161.7(6) . . ?
O37 W11 O20 87.6(7) . . ?
O21 W11 O20 89.3(7) . . ?
O38 W11 O23 166.4(7) . . ?
O36 W11 O23 86.9(6) . . ?
O37 W11 O23 87.3(6) . . ?
O21 W11 O23 74.3(6) . . ?
O20 W11 O23 75.6(6) . . ?
O27 W12 O28 99.0(7) . . ?
O27 W12 O15 102.1(7) . . ?
O28 W12 O15 89.7(6) . . ?
O27 W12 O22 100.4(7) . . ?
O28 W12 O22 160.7(7) . . ?
O15 W12 O22 85.7(6) . . ?
O27 W12 O39 96.3(8) . . ?
O28 W12 O39 90.3(7) . . ?
O15 W12 O39 161.4(7) . . ?
O22 W12 O39 88.2(6) . . ?
O27 W12 O26 167.5(6) . . ?
O28 W12 O26 73.9(6) . . ?
O15 W12 O26 88.3(6) . . ?
O22 W12 O26 87.2(6) . . ?
O39 W12 O26 73.9(7) . . ?
W4 O2 W5 117.3(8) . . ?
W4 O3 W3 118.1(8) . . ?
W2 O5 W4 152.1(9) . . ?
W3 O6 W5 117.5(7) . . ?
W6 O7 W4 150.3(9) . . ?
W4 O8 W5 94.7(6) . . ?
W4 O8 W3 93.9(5) . . ?
W5 O8 W3 94.2(5) . . ?
W3 O9 W1 149.7(9) . . ?
W1 O13 W2 115.4(7) . . ?
W6 O14 W2 147.2(9) . . ?
W3 O15 W12 150.2(7) . . ?
W5 O16 W8 147.7(8) . . ?
W7 O17 W6 111.5(8) . . ?
W7 O18 W5 150.2(10) . . ?
W1 O20 W11 115.0(8) . . ?
W11 O21 W2 115.7(7) . . ?
W1 O22 W12 150.6(9) . . ?
W2 O23 W11 95.9(5) . . ?
W2 O23 W1 94.3(6) . . ?
W11 O23 W1 94.2(6) . . ?
W6 O24 W9 97.5(5) . . ?
W6 O24 W7 97.0(6) . . ?
W9 O24 W7 96.1(6) . . ?
W9 O25 W6 111.7(7) . . ?
W10 O26 W8 96.5(5) . . ?
W10 O26 W12 95.0(6) . . ?
W8 O26 W12 95.5(5) . . ?
W12 O28 W8 116.5(7) . . ?
W8 O30 W7 153.8(9) . . ?
W9 O31 W7 115.4(9) . . ?
W8 O33 W10 115.7(8) . . ?
W9 O35 W10 150.8(9) . . ?
W11 O36 W9 151.1(9) . . ?
W10 O37 W11 149.4(9) . . ?
W10 O39 W12 115.2(9) . . ?
C2 C1 N1 122(4) . . ?
C1 C2 C3 121(4) . . ?
C2 C3 N2 111(3) . . ?
N2 C4 C7 124(3) . . ?
C6 C5 N2 117(3) . . ?
C5 C6 C8 125(3) . . ?
C8 C7 C4 116(3) . . ?
C7 C8 C6 117(3) . . ?
C7 C8 C9 120(3) . . ?
C6 C8 C9 123(2) . . ?
C10 C9 C11 115(3) . . ?
C10 C9 C8 124(3) . . ?
C11 C9 C8 121(2) . . ?
C9 C10 C13 126(3) . . ?
C12 C11 C9 122(2) . . ?
C11 C12 N3 119(3) . . ?
N3 C13 C10 115.8(19) . . ?
C15 C14 N3 115(2) . . ?
C14 C15 C16 117(3) . . ?
C15 C16 N4 113(2) . . ?
C4 N2 C5 120(3) . . ?
C4 N2 C3 120(3) . . ?
C5 N2 C3 119(3) . . ?
C13 N3 C12 121(2) . . ?
C13 N3 C14 124.6(19) . . ?
C12 N3 C14 114(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.409
