# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_dd
_database_code_depnum_ccdc_archive 'CCDC 1031890'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H30 Eu N3 O14'
_chemical_formula_weight         964.66

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.117(5)
_cell_length_b                   18.276(4)
_cell_length_c                   7.8689(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.67(3)
_cell_angle_gamma                90.00
_cell_volume                     3649.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6020
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      28.5

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   



;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_dif_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6142
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         27.46
_reflns_number_total             3533
_reflns_number_gt                3013
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0267P)²+4.0279P] 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         3533
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Eu1 Eu 0.0000 0.040199(14) 0.7500 0.04025(11) Uani 1 2 d S . .
O1 O 0.0838(2) 0.3650(4) 1.2127(8) 0.0636(18) Uani 0.50 1 d P . .
O2 O -0.0703(2) 0.3120(3) 0.8329(7) 0.0545(15) Uani 0.50 1 d P . .
O3 O 0.0374(2) 0.2430(3) 0.8022(6) 0.0437(13) Uani 0.50 1 d P . .
O4 O 0.01012(14) 0.14534(14) 0.9395(4) 0.0529(8) Uani 1 1 d . . .
O5 O 0.2244(2) 0.03577(19) 0.7689(6) 0.0992(14) Uani 1 1 d . . .
O6 O 0.11395(13) 0.1944(2) 0.4248(5) 0.0917(13) Uani 1 1 d . . .
O7 O 0.09078(11) 0.07708(16) 0.7427(3) 0.0500(7) Uani 1 1 d . . .
O8 O 0.05299(12) 0.00375(17) 0.5294(4) 0.0539(8) Uani 1 1 d . . .
O9 O 0.0000 -0.0907(2) 0.7500 0.135(3) Uani 1 2 d S . .
H9A H 0.0071 -0.1126 0.6607 0.203 Uiso 0.50 1 d PR B .
N1 N 0.17092(15) 0.1155(2) 0.5892(5) 0.0555(10) Uani 1 1 d . B .
N2 N 0.0053(3) 0.3384(4) 1.0321(8) 0.0340(14) Uani 0.50 1 d P . .
C1 C 0.0710(4) 0.5168(7) 1.1640(14) 0.059(3) Uani 0.50 1 d P . .
H1 H 0.1034 0.5016 1.2413 0.071 Uiso 0.50 1 d PR . .
C2 C 0.0599(6) 0.5908(7) 1.1351(19) 0.062(4) Uani 0.50 1 d P . .
H2 H 0.0850 0.6249 1.1881 0.094 Uiso 0.50 1 calc P . .
C3 C 0.0141(7) 0.6149(8) 1.033(2) 0.078(4) Uani 0.50 1 d P . .
H3 H 0.0077 0.6649 1.0198 0.117 Uiso 0.50 1 calc P . .
C4 C -0.0247(3) 0.5641(4) 0.9450(10) 0.047(3) Uani 0.50 1 d PG . .
C5 C -0.0725(4) 0.5869(3) 0.8390(11) 0.073(4) Uani 0.50 1 d PG . .
H5 H -0.0799 0.6366 0.8236 0.109 Uiso 0.50 1 calc P . .
C6 C -0.1091(3) 0.5354(4) 0.7561(9) 0.071(3) Uani 0.50 1 d PG . .
H6 H -0.1411 0.5507 0.6852 0.106 Uiso 0.50 1 calc P . .
C7 C -0.0981(2) 0.4612(4) 0.7793(8) 0.051(2) Uani 0.50 1 d PG . .
H7 H -0.1226 0.4268 0.7238 0.076 Uiso 0.50 1 calc P . .
C8 C -0.0503(3) 0.4384(3) 0.8852(9) 0.036(3) Uani 0.50 1 d PG . .
C9 C -0.0137(2) 0.4899(4) 0.9681(9) 0.040(3) Uani 0.50 1 d PG . .
C10 C 0.0343(4) 0.4666(5) 1.0822(15) 0.040(3) Uani 0.50 1 d P . .
C11 C 0.0438(4) 0.3867(6) 1.1141(13) 0.042(2) Uani 0.50 1 d P . .
C12 C -0.0409(4) 0.3596(6) 0.9101(12) 0.037(2) Uani 0.50 1 d P . .
C13 C 0.0114(3) 0.2604(4) 1.0722(9) 0.0402(18) Uani 0.50 1 d P . .
H13A H -0.0209 0.2422 1.0971 0.048 Uiso 0.50 1 calc PR A 2
H13B H 0.0394 0.2539 1.1768 0.048 Uiso 0.50 1 calc PR A 2
C14 C 0.0483(5) 0.1790(8) 1.0049(16) 0.083(3) Uani 0.50 1 d P B 1
H14A H 0.0390 0.2182 1.0731 0.124 Uiso 0.50 1 calc P C 1
H14B H 0.0637 0.1988 0.9156 0.124 Uiso 0.50 1 calc P D 1
H14C H 0.0732 0.1473 1.0794 0.124 Uiso 0.50 1 calc P E 1
C29 C 0.0239(3) 0.2156(4) 0.9266(10) 0.0339(16) Uani 0.50 1 d P B 2
C15 C 0.2985(2) 0.1463(3) 0.9075(6) 0.0659(14) Uani 1 1 d . . .
H15A H 0.3077 0.0988 0.9453 0.079 Uiso 1 1 calc R . .
C16 C 0.3321(2) 0.2044(4) 0.9734(6) 0.0736(16) Uani 1 1 d . . .
H16A H 0.3635 0.1952 1.0551 0.088 Uiso 1 1 calc R . .
C17 C 0.3197(2) 0.2730(4) 0.9201(6) 0.0716(15) Uani 1 1 d . . .
H17A H 0.3425 0.3110 0.9657 0.086 Uiso 1 1 calc R . .
C18 C 0.27260(18) 0.2886(3) 0.7964(6) 0.0550(12) Uani 1 1 d . . .
C19 C 0.2579(3) 0.3605(3) 0.7362(7) 0.0720(15) Uani 1 1 d . . .
H19A H 0.2800 0.3995 0.7794 0.086 Uiso 1 1 calc R . .
C20 C 0.2127(3) 0.3730(3) 0.6179(8) 0.0818(17) Uani 1 1 d . . .
H20A H 0.2040 0.4206 0.5798 0.098 Uiso 1 1 calc R . .
C21 C 0.1786(2) 0.3161(3) 0.5516(6) 0.0650(14) Uani 1 1 d . . .
H21A H 0.1471 0.3259 0.4710 0.078 Uiso 1 1 calc R . .
C22 C 0.19131(16) 0.2451(2) 0.6046(5) 0.0445(10) Uani 1 1 d . . .
C23 C 0.23845(15) 0.2307(2) 0.7287(5) 0.0419(10) Uani 1 1 d . . .
C24 C 0.25168(16) 0.1590(2) 0.7867(5) 0.0468(10) Uani 1 1 d . . .
C25 C 0.2162(2) 0.0988(3) 0.7191(6) 0.0598(12) Uani 1 1 d . . .
C26 C 0.15523(18) 0.1859(3) 0.5319(6) 0.0548(12) Uani 1 1 d . . .
C27 C 0.09065(18) 0.0458(2) 0.6022(5) 0.0489(10) Uani 1 1 d . B .
C28 C 0.1360(2) 0.0560(3) 0.5135(7) 0.0777(17) Uani 1 1 d . . .
H28A H 0.1562 0.0110 0.5232 0.093 Uiso 1 1 calc R B .
H28B H 0.1218 0.0657 0.3902 0.093 Uiso 1 1 calc R . .
H4A H -0.0151 0.1781 0.8752 0.117 Uiso 1 1 d R F 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O9 2.391(4) . ?
Eu1 O4 2.408(3) . ?
Eu1 O4 2.408(3) 2_556 ?
Eu1 O8 2.441(3) 5_556 ?
Eu1 O8 2.441(3) 6_556 ?
Eu1 O7 2.479(3) 2_556 ?
Eu1 O7 2.479(3) . ?
Eu1 O8 2.551(3) 2_556 ?
Eu1 O8 2.551(3) . ?
Eu1 C27 2.875(4) 2_556 ?
Eu1 C27 2.875(4) . ?
Eu1 Eu1 4.1999(8) 5_556 ?
Eu1 H4A 2.7686 . ?
O1 C5 0.985(15) 5_567 ?
O1 C11 1.212(11) . ?
O2 C12 1.223(11) . ?
O2 C2 1.807(14) 5_567 ?
O3 C29 1.223(8) . ?
O4 C14 1.180(13) . ?
O4 C29 1.344(8) . ?
O4 H4A 0.9441 . ?
O5 C25 1.219(5) . ?
O6 C26 1.211(5) . ?
O7 C27 1.244(5) . ?
O8 C27 1.273(5) . ?
O8 Eu1 2.441(3) 5_556 ?
O9 H9A 0.8666 . ?
N1 C26 1.393(6) . ?
N1 C25 1.402(6) . ?
N1 C28 1.454(6) . ?
N2 C3 1.060(15) 5_567 ?
N2 C11 1.377(11) . ?
N2 C12 1.407(13) . ?
N2 C13 1.461(9) . ?
N2 C4 1.849(9) 5_567 ?
C1 C7 0.844(12) 5_567 ?
C1 C8 1.01(2) 5_567 ?
C1 C10 1.372(14) . ?
C1 C2 1.390(17) . ?
C1 C6 1.416(18) 5_567 ?
C1 C9 1.613(11) 5_567 ?
C1 H1 0.9598 . ?
C2 C3 1.35(2) . ?
C2 O2 1.807(14) 5_567 ?
C2 H2 0.9300 . ?
C3 C4 1.427(16) . ?
C3 H3 0.9300 . ?
C4 C10 0.631(8) 5_567 ?
C4 C11 1.079(15) 5_567 ?
C4 C9 1.3897 . ?
C4 C5 1.3902 . ?
C4 C9 1.457(19) 5_567 ?
C4 N2 1.849(9) 5_567 ?
C5 C6 1.3902 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C2 0.595(11) 5_567 ?
C8 C1 1.005(14) 5_567 ?
C8 C9 1.3903 . ?
C8 C3 1.405(18) 5_567 ?
C8 C12 1.468(11) . ?
C8 C10 1.789(8) 5_567 ?
C9 C9 0.853(11) 5_567 ?
C9 C10 0.988(13) 5_567 ?
C9 C10 1.422(12) . ?
C9 C4 1.457(16) 5_567 ?
C9 C1 1.613(11) 5_567 ?
C10 C4 0.631(8) 5_567 ?
C10 C9 0.988(15) 5_567 ?
C10 C5 1.430(15) 5_567 ?
C10 C11 1.494(13) . ?
C10 C8 1.789(12) 5_567 ?
C11 C5 0.895(19) 5_567 ?
C11 C4 1.079(15) 5_567 ?
C11 C3 1.67(2) 5_567 ?
C12 C3 0.871(15) 5_567 ?
C12 C2 1.055(18) 5_567 ?
C13 C29 1.506(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C29 H4A 1.2155 . ?
C15 C24 1.379(6) . ?
C15 C16 1.397(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.338(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.405(7) . ?
C17 H17A 0.9300 . ?
C18 C23 1.406(6) . ?
C18 C19 1.417(7) . ?
C19 C20 1.340(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.388(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.378(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.404(5) . ?
C22 C26 1.460(6) . ?
C23 C24 1.403(6) . ?
C24 C25 1.456(6) . ?
C27 C28 1.522(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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
O9 Eu1 O4 142.94(6) . . ?
O9 Eu1 O4 142.94(6) . 2_556 ?
O4 Eu1 O4 74.13(12) . 2_556 ?
O9 Eu1 O8 70.79(7) . 5_556 ?
O4 Eu1 O8 140.92(11) . 5_556 ?
O4 Eu1 O8 75.46(10) 2_556 5_556 ?
O9 Eu1 O8 70.79(7) . 6_556 ?
O4 Eu1 O8 75.46(10) . 6_556 ?
O4 Eu1 O8 140.92(11) 2_556 6_556 ?
O8 Eu1 O8 141.57(15) 5_556 6_556 ?
O9 Eu1 O7 105.78(7) . 2_556 ?
O4 Eu1 O7 74.59(11) . 2_556 ?
O4 Eu1 O7 80.32(10) 2_556 2_556 ?
O8 Eu1 O7 76.62(9) 5_556 2_556 ?
O8 Eu1 O7 114.23(9) 6_556 2_556 ?
O9 Eu1 O7 105.78(7) . . ?
O4 Eu1 O7 80.32(10) . . ?
O4 Eu1 O7 74.59(11) 2_556 . ?
O8 Eu1 O7 114.23(9) 5_556 . ?
O8 Eu1 O7 76.62(9) 6_556 . ?
O7 Eu1 O7 148.44(13) 2_556 . ?
O9 Eu1 O8 74.86(7) . 2_556 ?
O4 Eu1 O8 77.58(10) . 2_556 ?
O4 Eu1 O8 129.19(10) 2_556 2_556 ?
O8 Eu1 O8 104.11(10) 5_556 2_556 ?
O8 Eu1 O8 65.44(11) 6_556 2_556 ?
O7 Eu1 O8 51.64(9) 2_556 2_556 ?
O7 Eu1 O8 139.69(9) . 2_556 ?
O9 Eu1 O8 74.86(7) . . ?
O4 Eu1 O8 129.19(10) . . ?
O4 Eu1 O8 77.58(10) 2_556 . ?
O8 Eu1 O8 65.44(11) 5_556 . ?
O8 Eu1 O8 104.11(9) 6_556 . ?
O7 Eu1 O8 139.69(9) 2_556 . ?
O7 Eu1 O8 51.64(9) . . ?
O8 Eu1 O8 149.72(14) 2_556 . ?
O9 Eu1 C27 92.03(8) . 2_556 ?
O4 Eu1 C27 72.65(11) . 2_556 ?
O4 Eu1 C27 103.99(12) 2_556 2_556 ?
O8 Eu1 C27 91.73(11) 5_556 2_556 ?
O8 Eu1 C27 89.60(12) 6_556 2_556 ?
O7 Eu1 C27 25.51(10) 2_556 2_556 ?
O7 Eu1 C27 152.04(10) . 2_556 ?
O8 Eu1 C27 26.26(10) 2_556 2_556 ?
O8 Eu1 C27 156.25(11) . 2_556 ?
O9 Eu1 C27 92.03(8) . . ?
O4 Eu1 C27 103.99(12) . . ?
O4 Eu1 C27 72.65(11) 2_556 . ?
O8 Eu1 C27 89.60(12) 5_556 . ?
O8 Eu1 C27 91.73(11) 6_556 . ?
O7 Eu1 C27 152.04(10) 2_556 . ?
O7 Eu1 C27 25.51(10) . . ?
O8 Eu1 C27 156.25(11) 2_556 . ?
O8 Eu1 C27 26.26(10) . . ?
C27 Eu1 C27 175.94(17) 2_556 . ?
O9 Eu1 Eu1 69.522(9) . 5_556 ?
O4 Eu1 Eu1 146.60(6) . 5_556 ?
O4 Eu1 Eu1 73.95(6) 2_556 5_556 ?
O8 Eu1 Eu1 33.53(6) 5_556 5_556 ?
O8 Eu1 Eu1 127.11(7) 6_556 5_556 ?
O7 Eu1 Eu1 109.19(7) 2_556 5_556 ?
O7 Eu1 Eu1 82.04(6) . 5_556 ?
O8 Eu1 Eu1 131.77(7) 2_556 5_556 ?
O8 Eu1 Eu1 31.91(7) . 5_556 ?
C27 Eu1 Eu1 124.99(9) 2_556 5_556 ?
C27 Eu1 Eu1 56.72(9) . 5_556 ?
O9 Eu1 H4A 155.6 . . ?
O4 Eu1 H4A 19.5 . . ?
O4 Eu1 H4A 59.3 2_556 . ?
O8 Eu1 H4A 121.5 5_556 . ?
O8 Eu1 H4A 94.4 6_556 . ?
O7 Eu1 H4A 61.7 2_556 . ?
O7 Eu1 H4A 88.8 . . ?
O8 Eu1 H4A 81.4 2_556 . ?
O8 Eu1 H4A 128.7 . . ?
C27 Eu1 H4A 67.9 2_556 . ?
C27 Eu1 H4A 108.2 . . ?
Eu1 Eu1 H4A 133.1 5_556 . ?
C5 O1 C11 46.6(10) 5_567 . ?
C12 O2 C2 34.4(8) . 5_567 ?
C14 O4 C29 47.3(6) . . ?
C14 O4 Eu1 130.0(6) . . ?
C29 O4 Eu1 135.1(3) . . ?
C14 O4 H4A 108.3 . . ?
C29 O4 H4A 61.3 . . ?
Eu1 O4 H4A 102.4 . . ?
C27 O7 Eu1 95.4(3) . . ?
C27 O8 Eu1 144.8(2) . 5_556 ?
C27 O8 Eu1 91.3(2) . . ?
Eu1 O8 Eu1 114.56(11) 5_556 . ?
Eu1 O9 H9A 117.6 . . ?
C26 N1 C25 124.8(4) . . ?
C26 N1 C28 116.8(4) . . ?
C25 N1 C28 118.4(4) . . ?
C3 N2 C11 85.6(11) 5_567 . ?
C3 N2 C12 38.2(9) 5_567 . ?
C11 N2 C12 123.8(8) . . ?
C3 N2 C13 154.8(12) 5_567 . ?
C11 N2 C13 119.6(7) . . ?
C12 N2 C13 116.6(7) . . ?
C3 N2 C4 50.3(10) 5_567 5_567 ?
C11 N2 C4 35.4(6) . 5_567 ?
C12 N2 C4 88.4(7) . 5_567 ?
C13 N2 C4 155.0(6) . 5_567 ?
C7 C1 C8 97.1(19) 5_567 5_567 ?
C7 C1 C10 166(2) 5_567 . ?
C8 C1 C10 96.4(10) 5_567 . ?
C7 C1 C2 74.9(18) 5_567 . ?
C8 C1 C2 22.2(7) 5_567 . ?
C10 C1 C2 118.6(11) . . ?
C7 C1 C6 70.8(10) 5_567 5_567 ?
C8 C1 C6 167.6(14) 5_567 5_567 ?
C10 C1 C6 95.6(11) . 5_567 ?
C2 C1 C6 145.7(12) . 5_567 ?
C7 C1 C9 156(2) 5_567 5_567 ?
C8 C1 C9 58.8(6) 5_567 5_567 ?
C10 C1 C9 37.6(7) . 5_567 ?
C2 C1 C9 81.0(8) . 5_567 ?
C6 C1 C9 133.1(13) 5_567 5_567 ?
C7 C1 H1 45.5 5_567 . ?
C8 C1 H1 142.4 5_567 . ?
C10 C1 H1 121.2 . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 25.8 5_567 . ?
C9 C1 H1 158.7 5_567 . ?
C3 C2 C1 122.5(13) . . ?
C3 C2 O2 81.0(11) . 5_567 ?
C1 C2 O2 156.3(13) . 5_567 ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
O2 C2 H2 37.9 5_567 . ?
C2 C3 C4 120.3(12) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C10 C4 C11 119.4(17) 5_567 5_567 ?
C10 C4 C9 39.5(14) 5_567 . ?
C11 C4 C9 158.5(7) 5_567 . ?
C10 C4 C5 80.6(13) 5_567 . ?
C11 C4 C5 40.0(6) 5_567 . ?
C9 C4 C5 120.0 . . ?
C10 C4 C3 157.2(19) 5_567 . ?
C11 C4 C3 82.5(9) 5_567 . ?
C9 C4 C3 118.0(9) . . ?
C5 C4 C3 122.0(9) . . ?
C10 C4 C9 74.2(15) 5_567 5_567 ?
C11 C4 C9 164.5(8) 5_567 5_567 ?
C9 C4 C9 34.8(6) . 5_567 ?
C5 C4 C9 154.7(6) . 5_567 ?
C3 C4 C9 83.3(8) . 5_567 ?
C10 C4 N2 165.4(17) 5_567 5_567 ?
C11 C4 N2 47.7(6) 5_567 5_567 ?
C9 C4 N2 152.1(6) . 5_567 ?
C5 C4 N2 87.5(6) . 5_567 ?
C3 C4 N2 34.8(6) . 5_567 ?
C9 C4 N2 117.7(5) 5_567 5_567 ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C2 C8 C1 118(2) 5_567 5_567 ?
C2 C8 C7 81(2) 5_567 . ?
C1 C8 C7 37.0(6) 5_567 . ?
C2 C8 C9 159(2) 5_567 . ?
C1 C8 C9 83.0(6) 5_567 . ?
C7 C8 C9 120.0 . . ?
C2 C8 C3 72.2(19) 5_567 5_567 ?
C1 C8 C3 169.5(10) 5_567 5_567 ?
C7 C8 C3 153.5(8) . 5_567 ?
C9 C8 C3 86.6(8) . 5_567 ?
C2 C8 C12 37.0(19) 5_567 . ?
C1 C8 C12 155.3(8) 5_567 . ?
C7 C8 C12 118.2(6) . . ?
C9 C8 C12 121.8(6) . . ?
C3 C8 C12 35.2(6) 5_567 . ?
C2 C8 C10 168(2) 5_567 5_567 ?
C1 C8 C10 49.7(7) 5_567 5_567 ?
C7 C8 C10 86.7(5) . 5_567 ?
C9 C8 C10 33.3(5) . 5_567 ?
C3 C8 C10 119.9(9) 5_567 5_567 ?
C12 C8 C10 155.1(7) . 5_567 ?
C9 C9 C10 100.9(13) 5_567 5_567 ?
C9 C9 C4 76.9(14) 5_567 . ?
C10 C9 C4 24.0(6) 5_567 . ?
C9 C9 C8 163.0(14) 5_567 . ?
C10 C9 C8 96.1(6) 5_567 . ?
C4 C9 C8 120.0 . . ?
C9 C9 C10 43.0(9) 5_567 . ?
C10 C9 C10 143.9(7) 5_567 . ?
C4 C9 C10 120.0(7) . . ?
C8 C9 C10 120.0(7) . . ?
C9 C9 C4 68.3(11) 5_567 5_567 ?
C10 C9 C4 169.0(8) 5_567 5_567 ?
C4 C9 C4 145.2(5) . 5_567 ?
C8 C9 C4 94.7(5) . 5_567 ?
C10 C9 C4 25.3(4) . 5_567 ?
C9 C9 C1 158.7(15) 5_567 5_567 ?
C10 C9 C1 57.9(8) 5_567 5_567 ?
C4 C9 C1 81.8(5) . 5_567 ?
C8 C9 C1 38.2(5) . 5_567 ?
C10 C9 C1 158.2(9) . 5_567 ?
C4 C9 C1 133.0(7) 5_567 5_567 ?
C4 C10 C9 116.5(19) 5_567 5_567 ?
C4 C10 C1 158(2) 5_567 . ?
C9 C10 C1 84.5(8) 5_567 . ?
C4 C10 C9 80.5(17) 5_567 . ?
C9 C10 C9 36.1(8) 5_567 . ?
C1 C10 C9 120.6(10) . . ?
C4 C10 C5 73.6(17) 5_567 5_567 ?
C9 C10 C5 169.0(12) 5_567 5_567 ?
C1 C10 C5 85.1(10) . 5_567 ?
C9 C10 C5 153.9(7) . 5_567 ?
C4 C10 C11 39.0(12) 5_567 . ?
C9 C10 C11 155.1(10) 5_567 . ?
C1 C10 C11 120.3(11) . . ?
C9 C10 C11 119.0(9) . . ?
C5 C10 C11 35.5(8) 5_567 . ?
C4 C10 C8 166(2) 5_567 5_567 ?
C9 C10 C8 50.6(5) 5_567 5_567 ?
C1 C10 C8 33.9(7) . 5_567 ?
C9 C10 C8 86.7(7) . 5_567 ?
C5 C10 C8 119.0(7) 5_567 5_567 ?
C11 C10 C8 154.2(10) . 5_567 ?
C5 C11 C4 89.1(11) 5_567 5_567 ?
C5 C11 O1 53.2(9) 5_567 . ?
C4 C11 O1 142.1(10) 5_567 . ?
C5 C11 N2 170.4(15) 5_567 . ?
C4 C11 N2 96.9(8) 5_567 . ?
O1 C11 N2 120.9(10) . . ?
C5 C11 C10 68.3(13) 5_567 . ?
C4 C11 C10 21.6(6) 5_567 . ?
O1 C11 C10 120.8(10) . . ?
N2 C11 C10 118.3(8) . . ?
C5 C11 C3 145.8(14) 5_567 5_567 ?
C4 C11 C3 57.8(7) 5_567 5_567 ?
O1 C11 C3 159.9(10) . 5_567 ?
N2 C11 C3 39.2(5) . 5_567 ?
C10 C11 C3 79.3(7) . 5_567 ?
C3 C12 C2 88.3(16) 5_567 5_567 ?
C3 C12 O2 165.9(18) 5_567 . ?
C2 C12 O2 104.7(13) 5_567 . ?
C3 C12 N2 48.8(13) 5_567 . ?
C2 C12 N2 136.5(13) 5_567 . ?
O2 C12 N2 118.7(9) . . ?
C3 C12 C8 68.4(14) 5_567 . ?
C2 C12 C8 19.8(8) 5_567 . ?
O2 C12 C8 124.5(9) . . ?
N2 C12 C8 116.8(8) . . ?
N2 C13 C29 113.5(6) . . ?
N2 C13 H13A 108.9 . . ?
C29 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C29 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C29 O4 125.8(6) . . ?
O3 C29 C13 122.8(7) . . ?
O4 C29 C13 110.6(6) . . ?
O3 C29 H4A 110.0 . . ?
O4 C29 H4A 42.9 . . ?
C13 C29 H4A 104.1 . . ?
C24 C15 C16 120.3(5) . . ?
C24 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C17 C18 C23 118.8(5) . . ?
C17 C18 C19 122.9(5) . . ?
C23 C18 C19 118.3(5) . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 C26 119.5(4) . . ?
C23 C22 C26 120.8(4) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 C18 119.6(4) . . ?
C22 C23 C18 119.7(4) . . ?
C15 C24 C23 119.5(5) . . ?
C15 C24 C25 120.5(4) . . ?
C23 C24 C25 120.0(4) . . ?
O5 C25 N1 119.6(5) . . ?
O5 C25 C24 123.3(5) . . ?
N1 C25 C24 117.1(4) . . ?
O6 C26 N1 119.3(5) . . ?
O6 C26 C22 124.3(5) . . ?
N1 C26 C22 116.4(4) . . ?
O7 C27 O8 121.1(4) . . ?
O7 C27 C28 120.8(4) . . ?
O8 C27 C28 118.0(4) . . ?
O7 C27 Eu1 59.1(2) . . ?
O8 C27 Eu1 62.48(19) . . ?
C28 C27 Eu1 173.9(3) . . ?
N1 C28 C27 112.6(4) . . ?
N1 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
N1 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O4 0.87 1.86 2.710(3) 166.5 6
O4 H4A O3 0.94 1.82 2.689(6) 151.8 2_556

_diffrn_measured_fraction_theta_max 0.843
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1031891'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H34 Eu N3 O14'
_chemical_formula_weight         992.71

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   8.0747(2)
_cell_length_b                   18.6500(7)
_cell_length_c                   26.4469(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.391(3)
_cell_angle_gamma                90.00
_cell_volume                     3971.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4228
_cell_measurement_theta_min      2.9079
_cell_measurement_theta_max      28.6629

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   

;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
'ISOR command has been used to restrain the ADP of C atoms'
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_dif_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17552
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         28.73
_reflns_number_total             8952
_reflns_number_gt                6803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1469P)²+74.5168P] 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         8952
_refine_ls_number_parameters     557
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2979
_refine_ls_wR_factor_gt          0.2521
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.002

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
Eu1 Eu 0.25022(8) 0.51195(3) 0.50599(2) 0.0214(2) Uani 1 1 d . . .
N3 N 0.0537(16) 0.3212(7) 0.6936(5) 0.031(3) Uani 1 1 d . . .
N2 N 0.3421(18) 0.8656(8) 0.4959(6) 0.042(3) Uani 1 1 d . . .
N1 N 0.3707(16) 0.3316(7) 0.3021(5) 0.035(3) Uani 1 1 d . . .
C1 C 0.0685(17) 0.4528(11) 0.5841(6) 0.039(4) Uani 1 1 d . . .
C2 C -0.008(2) 0.4005(10) 0.6205(6) 0.042(4) Uani 1 1 d . . .
H2A H -0.0987 0.4238 0.6361 0.050 Uiso 1 1 calc R . .
H2B H -0.0527 0.3592 0.6017 0.050 Uiso 1 1 calc R . .
C3 C 0.123(2) 0.3762(10) 0.6613(7) 0.042(4) Uani 1 1 d . . .
H3A H 0.2175 0.3567 0.6456 0.051 Uiso 1 1 calc R . .
H3B H 0.1601 0.4169 0.6819 0.051 Uiso 1 1 calc R . .
C4 C -0.019(2) 0.3428(10) 0.7365(6) 0.040(4) Uani 1 1 d . . .
C5 C -0.075(2) 0.2863(10) 0.7708(7) 0.041(4) Uani 1 1 d . . .
C6 C -0.149(3) 0.3041(13) 0.8134(7) 0.057(5) Uani 1 1 d . . .
H6A H -0.1675 0.3518 0.8215 0.068 Uiso 1 1 calc R . .
C7 C -0.199(3) 0.2460(18) 0.8462(9) 0.073(8) Uani 1 1 d . . .
H7A H -0.2483 0.2576 0.8757 0.088 Uiso 1 1 calc R . .
C8 C -0.175(3) 0.1785(17) 0.8357(9) 0.079(9) Uani 1 1 d . . .
H8A H -0.2039 0.1433 0.8584 0.094 Uiso 1 1 calc R . .
C9 C -0.109(2) 0.1593(12) 0.7912(8) 0.056(6) Uani 1 1 d . . .
C10 C -0.082(3) 0.0862(13) 0.7760(10) 0.069(6) Uani 1 1 d U . .
H10A H -0.1080 0.0488 0.7973 0.083 Uiso 1 1 calc R . .
C11 C -0.023(4) 0.0725(14) 0.7343(13) 0.087(9) Uani 1 1 d . . .
H11A H -0.0124 0.0245 0.7256 0.104 Uiso 1 1 calc R . .
C12 C 0.028(4) 0.1246(12) 0.6995(11) 0.077(7) Uani 1 1 d . . .
H12A H 0.0693 0.1112 0.6690 0.092 Uiso 1 1 calc R . .
C13 C 0.015(2) 0.1954(9) 0.7127(7) 0.041(4) Uani 1 1 d . . .
C14 C -0.0541(19) 0.2131(10) 0.7577(6) 0.036(4) Uani 1 1 d . . .
C15 C 0.074(2) 0.2511(10) 0.6784(6) 0.038(4) Uani 1 1 d . . .
C16 C 0.3821(17) 0.4556(8) 0.4165(6) 0.029(3) Uani 1 1 d . . .
C17 C 0.452(2) 0.4152(12) 0.3728(6) 0.048(5) Uani 1 1 d . . .
H17A H 0.5085 0.3725 0.3860 0.058 Uiso 1 1 calc R . .
H17B H 0.5324 0.4452 0.3577 0.058 Uiso 1 1 calc R . .
C18 C 0.317(2) 0.3934(11) 0.3320(7) 0.047(4) Uani 1 1 d . . .
H18A H 0.2162 0.3808 0.3479 0.056 Uiso 1 1 calc R . .
H18B H 0.2913 0.4337 0.3095 0.056 Uiso 1 1 calc R . .
C19 C 0.342(2) 0.2633(11) 0.3232(6) 0.041(4) Uani 1 1 d . . .
C20 C 0.393(2) 0.2013(9) 0.2939(6) 0.037(4) Uani 1 1 d . . .
C21 C 0.368(3) 0.1355(12) 0.3126(8) 0.056(5) Uani 1 1 d . . .
H21A H 0.3190 0.1299 0.3431 0.068 Uiso 1 1 calc R . .
C22 C 0.418(3) 0.0738(12) 0.2847(9) 0.068(6) Uani 1 1 d . . .
H22A H 0.4046 0.0280 0.2977 0.082 Uiso 1 1 calc R . .
C23 C 0.483(3) 0.0827(12) 0.2396(8) 0.056(5) Uani 1 1 d . . .
H23A H 0.5078 0.0426 0.2207 0.067 Uiso 1 1 calc R . .
C24 C 0.515(2) 0.1514(9) 0.2205(7) 0.040(4) Uani 1 1 d . . .
C25 C 0.589(2) 0.1619(13) 0.1744(7) 0.053(5) Uani 1 1 d . . .
H25A H 0.6195 0.1223 0.1558 0.064 Uiso 1 1 calc R . .
C26 C 0.618(3) 0.2293(15) 0.1568(7) 0.063(6) Uani 1 1 d . . .
H26A H 0.6676 0.2357 0.1266 0.076 Uiso 1 1 calc R . .
C27 C 0.572(2) 0.2871(13) 0.1842(7) 0.054(5) Uani 1 1 d . . .
H27A H 0.5923 0.3327 0.1719 0.065 Uiso 1 1 calc R . .
C28 C 0.497(2) 0.2814(10) 0.2285(6) 0.037(4) Uani 1 1 d . . .
C29 C 0.466(2) 0.2117(10) 0.2487(6) 0.035(4) Uani 1 1 d . . .
C30 C 0.446(2) 0.3454(11) 0.2584(7) 0.045(4) Uani 1 1 d . . .
C31 C 0.255(2) 0.6640(8) 0.5064(6) 0.033(3) Uani 1 1 d . . .
C32 C 0.224(2) 0.7453(8) 0.5010(8) 0.047(4) Uani 1 1 d . . .
H32A H 0.1446 0.7539 0.4723 0.056 Uiso 1 1 calc R . .
H32B H 0.1765 0.7629 0.5312 0.056 Uiso 1 1 calc R . .
C33 C 0.380(2) 0.7863(10) 0.4936(7) 0.047(4) Uani 1 1 d . . .
H33A H 0.4205 0.7745 0.4609 0.057 Uiso 1 1 calc R . .
H33B H 0.4659 0.7738 0.5198 0.057 Uiso 1 1 calc R . .
C34 C 0.363(3) 0.8971(10) 0.5420(7) 0.047(4) Uani 1 1 d . . .
C35 C 0.3208(19) 0.9756(7) 0.5443(6) 0.069(7) Uani 1 1 d G . .
C36 C 0.350(2) 1.0133(11) 0.5894(6) 0.104(11) Uani 1 1 d G . .
H36A H 0.3982 0.9902 0.6181 0.125 Uiso 1 1 calc R . .
C37 C 0.308(3) 1.0854(11) 0.5918(8) 0.18(3) Uani 1 1 d G . .
H37A H 0.3277 1.1106 0.6220 0.219 Uiso 1 1 calc R . .
C38 C 0.236(2) 1.1199(7) 0.5489(11) 0.16(3) Uani 1 1 d G . .
H38A H 0.2082 1.1681 0.5504 0.194 Uiso 1 1 calc R . .
C39 C 0.207(2) 1.0822(7) 0.5037(9) 0.109(14) Uani 1 1 d G . .
C40 C 0.2492(18) 1.0101(7) 0.5014(6) 0.057(6) Uani 1 1 d G . .
C41 C 0.100(5) 1.084(2) 0.4190(19) 0.131(19) Uani 1 1 d . . .
H41A H 0.0467 1.1094 0.3920 0.157 Uiso 1 1 calc R . .
C42 C 0.148(3) 1.0061(17) 0.4124(13) 0.101(11) Uani 1 1 d . . .
H42A H 0.1301 0.9823 0.3816 0.121 Uiso 1 1 calc R . .
C43 C 0.220(3) 0.9730(12) 0.4547(10) 0.065(6) Uani 1 1 d . . .
C44 C 0.134(5) 1.1171(18) 0.463(3) 0.16(3) Uani 1 1 d . . .
H44A H 0.1069 1.1653 0.4665 0.198 Uiso 1 1 calc R . .
C45 C 0.269(2) 0.8957(9) 0.4512(8) 0.047(4) Uani 1 1 d . . .
O15 O 0.1337(17) 0.3019(7) 0.4522(5) 0.052(3) Uani 1 1 d . . .
H15B H 0.0255 0.3178 0.4534 0.078 Uiso 1 1 d R . .
H15A H 0.1620 0.2764 0.4248 0.078 Uiso 1 1 d R . .
O14 O 0.3160(14) 0.3838(7) 0.5202(5) 0.043(3) Uani 1 1 d . . .
H14B H 0.2539 0.3576 0.4977 0.065 Uiso 1 1 d R . .
H14A H 0.4298 0.3729 0.5176 0.065 Uiso 1 1 d R . .
O1 O 0.2786(18) 0.2586(9) 0.3629(5) 0.062(4) Uani 1 1 d . . .
O2 O -0.044(2) 0.4078(8) 0.7439(6) 0.069(4) Uani 1 1 d . . .
O3 O 0.132(2) 0.2385(9) 0.6389(6) 0.072(5) Uani 1 1 d . . .
O4 O 0.475(2) 0.4066(7) 0.2444(6) 0.060(4) Uani 1 1 d . . .
O5 O 0.2311(13) 0.4641(6) 0.4177(4) 0.038(2) Uani 1 1 d . . .
O6 O 0.3353(13) 0.6314(6) 0.4745(5) 0.039(3) Uani 1 1 d . . .
O7 O 0.1894(16) 0.6310(7) 0.5407(4) 0.044(3) Uani 1 1 d . . .
O8 O 0.1961(14) 0.4868(7) 0.5956(4) 0.040(3) Uani 1 1 d . . .
O9 O 0.4862(10) 0.4809(4) 0.4514(4) 0.0206(18) Uani 1 1 d . . .
O11 O 0.412(3) 0.8654(12) 0.5795(7) 0.100(7) Uani 1 1 d . . .
O12 O 0.252(3) 0.8635(10) 0.4122(5) 0.080(5) Uani 1 1 d . . .
O13 O 0.0064(11) 0.4549(7) 0.5378(3) 0.037(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O9 2.335(9) 3_666 ?
Eu1 O13 2.377(9) 3_566 ?
Eu1 O13 2.443(10) . ?
Eu1 O7 2.466(12) . ?
Eu1 O14 2.471(12) . ?
Eu1 O8 2.488(10) . ?
Eu1 O6 2.494(11) . ?
Eu1 O5 2.493(10) . ?
Eu1 O9 2.544(9) . ?
Eu1 C31 2.835(15) . ?
Eu1 C1 2.845(15) . ?
Eu1 C16 2.867(14) . ?
N3 C4 1.37(2) . ?
N3 C15 1.38(2) . ?
N3 C3 1.47(2) . ?
N2 C34 1.35(2) . ?
N2 C45 1.40(2) . ?
N2 C33 1.51(2) . ?
N1 C30 1.37(2) . ?
N1 C19 1.42(2) . ?
N1 C18 1.48(2) . ?
C1 O8 1.228(18) . ?
C1 O13 1.286(18) . ?
C1 C2 1.53(2) . ?
C2 C3 1.52(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.25(2) . ?
C4 C5 1.48(3) . ?
C5 C6 1.35(3) . ?
C5 C14 1.42(3) . ?
C6 C7 1.47(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.30(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.38(4) . ?
C8 H8A 0.9300 . ?
C9 C14 1.43(2) . ?
C9 C10 1.44(3) . ?
C10 C11 1.26(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.42(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.37(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.39(3) . ?
C13 C15 1.48(2) . ?
C15 O3 1.20(2) . ?
C16 O5 1.232(17) . ?
C16 O9 1.288(17) . ?
C16 C17 1.52(2) . ?
C17 C18 1.53(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O1 1.21(2) . ?
C19 C20 1.47(2) . ?
C20 C21 1.34(3) . ?
C20 C29 1.39(2) . ?
C21 C22 1.44(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.35(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.41(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.41(3) . ?
C24 C29 1.42(2) . ?
C25 C26 1.37(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.36(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.36(2) . ?
C27 H27A 0.9300 . ?
C28 C29 1.44(3) . ?
C28 C30 1.50(3) . ?
C30 O4 1.23(2) . ?
C31 O7 1.244(19) . ?
C31 O6 1.260(17) . ?
C31 C32 1.54(2) . ?
C32 C33 1.50(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O11 1.19(3) . ?
C34 C35 1.51(2) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9300 . ?
C39 C44 1.35(6) . ?
C39 C40 1.3900 . ?
C40 C43 1.42(3) . ?
C41 C44 1.33(7) . ?
C41 C42 1.53(5) . ?
C41 H41A 0.9300 . ?
C42 C43 1.37(3) . ?
C42 H42A 0.9300 . ?
C43 C45 1.50(3) . ?
C44 H44A 0.9300 . ?
C45 O12 1.19(2) . ?
O15 H15B 0.9258 . ?
O15 H15A 0.9092 . ?
O14 H14B 0.8944 . ?
O14 H14A 0.9495 . ?
O9 Eu1 2.335(8) 3_666 ?
O13 Eu1 2.377(9) 3_566 ?

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
O9 Eu1 O13 161.6(4) 3_666 3_566 ?
O9 Eu1 O13 126.0(3) 3_666 . ?
O13 Eu1 O13 65.5(4) 3_566 . ?
O9 Eu1 O7 88.2(4) 3_666 . ?
O13 Eu1 O7 75.9(4) 3_566 . ?
O13 Eu1 O7 94.3(4) . . ?
O9 Eu1 O14 78.7(4) 3_666 . ?
O13 Eu1 O14 119.7(4) 3_566 . ?
O13 Eu1 O14 72.3(4) . . ?
O7 Eu1 O14 149.4(4) . . ?
O9 Eu1 O8 76.7(3) 3_666 . ?
O13 Eu1 O8 107.7(3) 3_566 . ?
O13 Eu1 O8 52.0(3) . . ?
O7 Eu1 O8 76.2(4) . . ?
O14 Eu1 O8 73.9(4) . . ?
O9 Eu1 O6 81.1(3) 3_666 . ?
O13 Eu1 O6 81.8(4) 3_566 . ?
O13 Eu1 O6 138.9(4) . . ?
O7 Eu1 O6 52.2(4) . . ?
O14 Eu1 O6 148.6(4) . . ?
O8 Eu1 O6 124.0(4) . . ?
O9 Eu1 O5 117.5(3) 3_666 . ?
O13 Eu1 O5 69.3(4) 3_566 . ?
O13 Eu1 O5 100.0(4) . . ?
O7 Eu1 O5 132.1(4) . . ?
O14 Eu1 O5 78.1(4) . . ?
O8 Eu1 O5 145.3(4) . . ?
O6 Eu1 O5 90.4(4) . . ?
O9 Eu1 O9 66.0(4) 3_666 . ?
O13 Eu1 O9 116.4(3) 3_566 . ?
O13 Eu1 O9 139.0(4) . . ?
O7 Eu1 O9 126.5(3) . . ?
O14 Eu1 O9 72.8(3) . . ?
O8 Eu1 O9 133.8(3) . . ?
O6 Eu1 O9 77.1(3) . . ?
O5 Eu1 O9 51.8(3) . . ?
O9 Eu1 C31 86.0(4) 3_666 . ?
O13 Eu1 C31 75.7(5) 3_566 . ?
O13 Eu1 C31 116.4(4) . . ?
O7 Eu1 C31 26.0(4) . . ?
O14 Eu1 C31 164.6(5) . . ?
O8 Eu1 C31 100.8(4) . . ?
O6 Eu1 C31 26.4(4) . . ?
O5 Eu1 C31 111.2(4) . . ?
O9 Eu1 C31 102.7(4) . . ?
O9 Eu1 C1 100.0(4) 3_666 . ?
O13 Eu1 C1 88.6(4) 3_566 . ?
O13 Eu1 C1 26.8(4) . . ?
O7 Eu1 C1 87.2(5) . . ?
O14 Eu1 C1 68.4(5) . . ?
O8 Eu1 C1 25.5(4) . . ?
O6 Eu1 C1 139.4(5) . . ?
O5 Eu1 C1 122.8(5) . . ?
O9 Eu1 C1 140.7(4) . . ?
C31 Eu1 C1 113.1(5) . . ?
O9 Eu1 C16 92.1(4) 3_666 . ?
O13 Eu1 C16 93.3(4) 3_566 . ?
O13 Eu1 C16 119.0(4) . . ?
O7 Eu1 C16 137.2(4) . . ?
O14 Eu1 C16 71.5(4) . . ?
O8 Eu1 C16 145.1(4) . . ?
O6 Eu1 C16 85.6(4) . . ?
O5 Eu1 C16 25.4(4) . . ?
O9 Eu1 C16 26.7(3) . . ?
C31 Eu1 C16 111.4(4) . . ?
C1 Eu1 C16 134.5(5) . . ?
C4 N3 C15 125.8(14) . . ?
C4 N3 C3 118.6(15) . . ?
C15 N3 C3 115.6(14) . . ?
C34 N2 C45 127.2(16) . . ?
C34 N2 C33 116.7(16) . . ?
C45 N2 C33 115.6(15) . . ?
C30 N1 C19 126.6(14) . . ?
C30 N1 C18 118.2(16) . . ?
C19 N1 C18 115.3(14) . . ?
O8 C1 O13 118.7(14) . . ?
O8 C1 C2 122.8(15) . . ?
O13 C1 C2 118.0(14) . . ?
O8 C1 Eu1 60.8(8) . . ?
O13 C1 Eu1 58.9(7) . . ?
C2 C1 Eu1 163.2(14) . . ?
C3 C2 C1 110.1(14) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
N3 C3 C2 110.3(14) . . ?
N3 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
N3 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O2 C4 N3 119.9(17) . . ?
O2 C4 C5 122.1(17) . . ?
N3 C4 C5 117.8(15) . . ?
C6 C5 C14 120.4(18) . . ?
C6 C5 C4 120.7(18) . . ?
C14 C5 C4 118.9(16) . . ?
C5 C6 C7 118(2) . . ?
C5 C6 H6A 121.0 . . ?
C7 C6 H6A 121.0 . . ?
C8 C7 C6 123(2) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 C9 120(2) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C14 120(2) . . ?
C8 C9 C10 124(2) . . ?
C14 C9 C10 116(2) . . ?
C11 C10 C9 121(2) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 125(3) . . ?
C10 C11 H11A 117.4 . . ?
C12 C11 H11A 117.4 . . ?
C13 C12 C11 117(3) . . ?
C13 C12 H12A 121.3 . . ?
C11 C12 H12A 121.3 . . ?
C12 C13 C14 119(2) . . ?
C12 C13 C15 119(2) . . ?
C14 C13 C15 121.8(16) . . ?
C13 C14 C5 119.9(15) . . ?
C13 C14 C9 121.6(19) . . ?
C5 C14 C9 118.4(18) . . ?
O3 C15 N3 120.1(17) . . ?
O3 C15 C13 124.2(17) . . ?
N3 C15 C13 115.6(14) . . ?
O5 C16 O9 121.8(13) . . ?
O5 C16 C17 120.4(14) . . ?
O9 C16 C17 117.8(12) . . ?
O5 C16 Eu1 60.1(7) . . ?
O9 C16 Eu1 62.5(7) . . ?
C17 C16 Eu1 171.7(13) . . ?
C16 C17 C18 112.6(14) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
N1 C18 C17 111.1(15) . . ?
N1 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N1 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O1 C19 N1 120.0(17) . . ?
O1 C19 C20 123.9(19) . . ?
N1 C19 C20 116.1(14) . . ?
C21 C20 C29 122.1(17) . . ?
C21 C20 C19 118.0(17) . . ?
C29 C20 C19 120.0(16) . . ?
C20 C21 C22 119.1(19) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C23 C22 C21 120(2) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 122(2) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.2 . . ?
C23 C24 C25 122.4(17) . . ?
C23 C24 C29 117.8(18) . . ?
C25 C24 C29 119.9(18) . . ?
C26 C25 C24 121(2) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C27 C26 C25 119(2) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C28 C27 C26 123(2) . . ?
C28 C27 H27A 118.3 . . ?
C26 C27 H27A 118.3 . . ?
C27 C28 C29 119.5(17) . . ?
C27 C28 C30 123.2(18) . . ?
C29 C28 C30 117.4(15) . . ?
C20 C29 C24 119.7(17) . . ?
C20 C29 C28 123.1(16) . . ?
C24 C29 C28 117.2(16) . . ?
O4 C30 N1 122.2(18) . . ?
O4 C30 C28 121.0(17) . . ?
N1 C30 C28 116.8(17) . . ?
O7 C31 O6 121.2(14) . . ?
O7 C31 C32 118.7(13) . . ?
O6 C31 C32 119.9(14) . . ?
O7 C31 Eu1 60.2(8) . . ?
O6 C31 Eu1 61.5(8) . . ?
C32 C31 Eu1 169.0(12) . . ?
C33 C32 C31 112.7(14) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 N2 108.5(14) . . ?
C32 C33 H33A 110.0 . . ?
N2 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
N2 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
O11 C34 N2 123.0(19) . . ?
O11 C34 C35 120.5(18) . . ?
N2 C34 C35 116.5(17) . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C34 120.1(13) . . ?
C40 C35 C34 119.9(13) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C44 C39 C40 122(3) . . ?
C44 C39 C38 118(3) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 C43 119.0(13) . . ?
C35 C40 C43 121.0(13) . . ?
C44 C41 C42 120(4) . . ?
C44 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C43 C42 C41 116(3) . . ?
C43 C42 H42A 122.1 . . ?
C41 C42 H42A 122.1 . . ?
C42 C43 C40 122(2) . . ?
C42 C43 C45 119(3) . . ?
C40 C43 C45 119.8(19) . . ?
C41 C44 C39 122(3) . . ?
C41 C44 H44A 119.2 . . ?
C39 C44 H44A 119.1 . . ?
O12 C45 N2 122.9(18) . . ?
O12 C45 C43 122(2) . . ?
N2 C45 C43 115.4(18) . . ?
H15B O15 H15A 119.3 . . ?
Eu1 O14 H14B 108.9 . . ?
Eu1 O14 H14A 113.3 . . ?
H14B O14 H14A 109.3 . . ?
C16 O5 Eu1 94.5(9) . . ?
C31 O6 Eu1 92.1(9) . . ?
C31 O7 Eu1 93.8(9) . . ?
C1 O8 Eu1 93.7(9) . . ?
C16 O9 Eu1 152.5(8) . 3_666 ?
C16 O9 Eu1 90.8(7) . . ?
Eu1 O9 Eu1 114.0(4) 3_666 . ?
C1 O13 Eu1 137.2(10) . 3_566 ?
C1 O13 Eu1 94.3(8) . . ?
Eu1 O13 Eu1 114.5(4) 3_566 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H15B O7 0.93 2.00 2.913(18) 169.8 3_566
O15 H15A O1 0.91 1.98 2.832(18) 155.6 .
O14 H14B O15 0.89 1.81 2.708(18) 177.9 .
O14 H14A O6 0.95 1.89 2.823(16) 165.5 3_666

_diffrn_measured_fraction_theta_max 0.863
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         4.038
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.246
