# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1026999'
_audit_update_record             
;
2014-09-30 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H48 N3 O9 Pr'
_chemical_formula_sum            'C54 H48 N3 O9 Pr'
_chemical_formula_weight         1023.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9877(3)
_cell_length_b                   12.8636(5)
_cell_length_c                   15.9294(6)
_cell_angle_alpha                86.856(3)
_cell_angle_beta                 73.942(3)
_cell_angle_gamma                83.926(3)
_cell_volume                     2346.46(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(18)
_cell_measurement_reflns_used    10459
_cell_measurement_theta_min      4.1110
_cell_measurement_theta_max      73.1510

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    8.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.00(18)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17772
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         73.61
_reflns_number_total             9160
_reflns_number_gt                8566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0489P)²+2.7257P] 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         9160
_refine_ls_number_parameters     611
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Pr1 Pr 0.904683(13) 0.472563(13) 0.127268(10) 0.01961(6) Uani 1 1 d . . .
O7 O 0.72163(18) 0.38892(17) 0.19204(14) 0.0250(4) Uani 1 1 d D . .
O3 O 0.7632(2) 0.63110(19) 0.17245(16) 0.0335(5) Uani 1 1 d . . .
O1 O 1.00871(19) 0.39201(16) -0.02481(14) 0.0239(4) Uani 1 1 d . . .
O5 O 0.78147(18) 0.50655(17) 0.02550(13) 0.0233(4) Uani 1 1 d . . .
O4 O 0.8933(2) 0.6025(2) 0.24662(15) 0.0352(6) Uani 1 1 d . . .
O2 O 0.9498(2) 0.28003(19) 0.08418(15) 0.0353(6) Uani 1 1 d . . .
O8 O 0.9422(2) 0.3565(2) 0.25418(17) 0.0416(6) Uani 1 1 d D . .
O6 O 0.88695(18) 0.54369(19) -0.11148(14) 0.0277(5) Uani 1 1 d . . .
N2 N 0.6273(3) 0.9373(3) 0.3624(2) 0.0461(8) Uani 1 1 d . . .
N3 N 0.4808(2) 0.5868(2) -0.14083(16) 0.0215(5) Uani 1 1 d . . .
N1 N 1.0210(2) 0.0539(2) -0.17564(18) 0.0262(6) Uani 1 1 d . . .
C4 C 1.1450(3) 0.1020(3) 0.0075(2) 0.0273(7) Uani 1 1 d . . .
H4 H 1.1410 0.1530 0.0494 0.033 Uiso 1 1 calc R . .
C17 C 0.8072(3) 0.6562(3) 0.2303(2) 0.0295(7) Uani 1 1 d . . .
C16 C 0.8682(3) 0.2494(3) -0.2852(2) 0.0350(8) Uani 1 1 d . . .
H16 H 0.9079 0.3069 -0.2776 0.042 Uiso 1 1 calc R . .
C8 C 1.0841(3) 0.0426(2) -0.1156(2) 0.0250(6) Uani 1 1 d . . .
C33 C 0.7927(3) 0.5363(2) -0.0523(2) 0.0225(6) Uani 1 1 d . . .
C1 C 0.9895(3) 0.2994(2) 0.0046(2) 0.0237(6) Uani 1 1 d . . .
C27 C 0.5484(3) 0.9916(3) 0.2426(3) 0.0380(8) Uani 1 1 d . . .
C40 C 0.4802(3) 0.6269(2) -0.06269(19) 0.0209(6) Uani 1 1 d . . .
C10 C 0.9575(3) 0.1440(3) -0.1798(2) 0.0248(6) Uani 1 1 d . . .
C32 C 0.5289(3) 0.9753(3) 0.1627(3) 0.0437(9) Uani 1 1 d . . .
H32 H 0.5628 0.9131 0.1325 0.052 Uiso 1 1 calc R . .
C2 C 1.0091(3) 0.2148(2) -0.0604(2) 0.0239(6) Uani 1 1 d . . .
C44 C 0.5008(3) 0.4385(3) -0.2855(2) 0.0283(7) Uani 1 1 d . . .
H44 H 0.4431 0.4167 -0.2356 0.034 Uiso 1 1 calc R . .
C24 C 0.6962(4) 0.8713(3) 0.4016(3) 0.0453(10) Uani 1 1 d . . .
C6 C 1.2208(3) -0.0664(3) -0.0556(2) 0.0332(8) Uani 1 1 d . . .
H6 H 1.2703 -0.1292 -0.0562 0.040 Uiso 1 1 calc R . .
C26 C 0.6217(3) 0.9155(3) 0.2835(2) 0.0360(8) Uani 1 1 d . . .
C47 C 0.6668(3) 0.5041(3) -0.4328(2) 0.0386(8) Uani 1 1 d . . .
H47 H 0.7224 0.5275 -0.4834 0.046 Uiso 1 1 calc R . .
C46 C 0.5868(3) 0.4380(3) -0.4407(2) 0.0409(9) Uani 1 1 d . . .
H46 H 0.5884 0.4152 -0.4968 0.049 Uiso 1 1 calc R . .
C41 C 0.6832(3) 0.5289(2) -0.1621(2) 0.0229(6) Uani 1 1 d . . .
H41 H 0.7530 0.4970 -0.1996 0.027 Uiso 1 1 calc R . .
C9 C 0.9526(3) 0.2276(2) -0.1243(2) 0.0253(6) Uani 1 1 d . . .
H9 H 0.9100 0.2925 -0.1315 0.030 Uiso 1 1 calc R . .
C25 C 0.6817(3) 0.8236(3) 0.2411(2) 0.0334(8) Uani 1 1 d . . .
H25 H 0.6736 0.8089 0.1854 0.040 Uiso 1 1 calc R . .
C31 C 0.4608(4) 1.0482(4) 0.1257(3) 0.0520(11) Uani 1 1 d . . .
H31 H 0.4485 1.0353 0.0710 0.062 Uiso 1 1 calc R . .
C35 C 0.5795(3) 0.6165(2) -0.02942(19) 0.0208(6) Uani 1 1 d . . .
C28 C 0.4980(4) 1.0842(3) 0.2849(3) 0.0491(10) Uani 1 1 d . . .
H28 H 0.5101 1.0975 0.3397 0.059 Uiso 1 1 calc R . .
C18 C 0.7513(3) 0.7551(3) 0.2785(2) 0.0314(7) Uani 1 1 d . . .
C49 C 0.7005(3) 0.2922(3) 0.2413(2) 0.0318(7) Uani 1 1 d . . .
H49A H 0.7754 0.2486 0.2346 0.038 Uiso 1 1 calc R . .
H49B H 0.6496 0.2535 0.2174 0.038 Uiso 1 1 calc R . .
C30 C 0.4112(4) 1.1393(4) 0.1685(4) 0.0588(13) Uani 1 1 d . . .
H30 H 0.3642 1.1892 0.1437 0.071 Uiso 1 1 calc R . .
C38 C 0.3712(3) 0.7275(2) 0.0621(2) 0.0254(6) Uani 1 1 d . . .
H38 H 0.3013 0.7659 0.0933 0.031 Uiso 1 1 calc R . .
C21 C 0.8364(5) 0.7483(4) 0.4893(3) 0.0571(12) Uani 1 1 d . . .
H21 H 0.8852 0.7080 0.5193 0.068 Uiso 1 1 calc R . .
C48 C 0.6657(3) 0.5364(3) -0.3508(2) 0.0315(7) Uani 1 1 d . . .
H48 H 0.7219 0.5804 -0.3451 0.038 Uiso 1 1 calc R . .
C39 C 0.3758(3) 0.6825(2) -0.0145(2) 0.0226(6) Uani 1 1 d . . .
H39 H 0.3086 0.6885 -0.0357 0.027 Uiso 1 1 calc R . .
C7 C 1.1567(3) -0.0511(3) -0.1143(2) 0.0299(7) Uani 1 1 d . . .
H7 H 1.1607 -0.1039 -0.1547 0.036 Uiso 1 1 calc R . .
C43 C 0.5818(3) 0.5040(3) -0.2764(2) 0.0250(6) Uani 1 1 d . . .
C50 C 0.6433(3) 0.3103(3) 0.3376(2) 0.0385(8) Uani 1 1 d . . .
H50A H 0.6917 0.3515 0.3609 0.058 Uiso 1 1 calc R . .
H50B H 0.6353 0.2428 0.3692 0.058 Uiso 1 1 calc R . .
H50C H 0.5661 0.3482 0.3449 0.058 Uiso 1 1 calc R . .
C29 C 0.4307(4) 1.1570(3) 0.2479(4) 0.0594(13) Uani 1 1 d . . .
H29 H 0.3975 1.2198 0.2774 0.071 Uiso 1 1 calc R . .
C3 C 1.0794(3) 0.1206(2) -0.0540(2) 0.0249(6) Uani 1 1 d . . .
C37 C 0.4697(3) 0.7175(3) 0.0955(2) 0.0272(7) Uani 1 1 d . . .
H37 H 0.4652 0.7487 0.1491 0.033 Uiso 1 1 calc R . .
C5 C 1.2147(3) 0.0099(3) 0.0064(2) 0.0318(7) Uani 1 1 d . . .
H5 H 1.2591 -0.0025 0.0475 0.038 Uiso 1 1 calc R . .
C12 C 0.8250(3) 0.0705(3) -0.2534(2) 0.0345(8) Uani 1 1 d . . .
H12 H 0.8357 0.0052 -0.2243 0.041 Uiso 1 1 calc R . .
C42 C 0.5799(3) 0.5417(2) -0.18969(19) 0.0225(6) Uani 1 1 d . . .
C23 C 0.6989(5) 0.8976(4) 0.4861(3) 0.0646(14) Uani 1 1 d . . .
H23 H 0.6522 0.9573 0.5133 0.078 Uiso 1 1 calc R . .
C11 C 0.8842(3) 0.1546(3) -0.2420(2) 0.0284(7) Uani 1 1 d . . .
C22 C 0.7678(6) 0.8380(4) 0.5283(3) 0.0677(15) Uani 1 1 d . . .
H22 H 0.7698 0.8569 0.5846 0.081 Uiso 1 1 calc R . .
C34 C 0.6834(3) 0.5623(2) -0.08177(19) 0.0216(6) Uani 1 1 d . . .
C52 C 0.9345(6) 0.4080(5) 0.3963(4) 0.0733(16) Uani 1 1 d . . .
H52A H 0.8646 0.4510 0.3899 0.110 Uiso 1 1 calc R . .
H52B H 0.9768 0.4476 0.4263 0.110 Uiso 1 1 calc R . .
H52C H 0.9116 0.3443 0.4306 0.110 Uiso 1 1 calc R . .
C36 C 0.5718(3) 0.6629(2) 0.0508(2) 0.0244(6) Uani 1 1 d . . .
H36 H 0.6374 0.6563 0.0739 0.029 Uiso 1 1 calc R . .
C45 C 0.5048(3) 0.4050(3) -0.3679(2) 0.0353(8) Uani 1 1 d . . .
H45 H 0.4506 0.3592 -0.3740 0.042 Uiso 1 1 calc R . .
C20 C 0.8335(4) 0.7186(3) 0.4084(2) 0.0420(9) Uani 1 1 d . . .
H20 H 0.8787 0.6571 0.3834 0.050 Uiso 1 1 calc R . .
C19 C 0.7626(3) 0.7799(3) 0.3623(2) 0.0361(8) Uani 1 1 d . . .
C14 C 0.7353(4) 0.1772(4) -0.3496(3) 0.0498(11) Uani 1 1 d . . .
H14 H 0.6840 0.1853 -0.3860 0.060 Uiso 1 1 calc R . .
C15 C 0.7945(4) 0.2604(4) -0.3392(3) 0.0489(10) Uani 1 1 d . . .
H15 H 0.7845 0.3251 -0.3692 0.059 Uiso 1 1 calc R . .
C51 C 1.0112(4) 0.3793(4) 0.3084(3) 0.0449(9) Uani 1 1 d . . .
H51A H 1.0577 0.4380 0.2822 0.054 Uiso 1 1 calc R . .
H51B H 1.0657 0.3175 0.3138 0.054 Uiso 1 1 calc R . .
C13 C 0.7507(3) 0.0825(4) -0.3071(3) 0.0429(9) Uani 1 1 d . . .
H13 H 0.7104 0.0255 -0.3146 0.052 Uiso 1 1 calc R . .
O9 O 0.9558(3) 0.1370(2) 0.27442(19) 0.0510(7) Uani 1 1 d . . .
H9A H 0.9790 0.0853 0.2420 0.061 Uiso 1 1 calc R . .
C54 C 0.9452(7) 0.0751(7) 0.4200(4) 0.112(3) Uani 1 1 d . . .
H54A H 0.9768 0.0017 0.4131 0.168 Uiso 1 1 calc R . .
H54B H 0.8908 0.0841 0.4782 0.168 Uiso 1 1 calc R . .
H54C H 1.0091 0.1193 0.4132 0.168 Uiso 1 1 calc R . .
C53 C 0.8857(5) 0.1045(5) 0.3555(4) 0.0706(15) Uani 1 1 d . . .
H53A H 0.8457 0.0443 0.3464 0.085 Uiso 1 1 calc R . .
H53B H 0.8248 0.1620 0.3783 0.085 Uiso 1 1 calc R . .
HO7 H 0.662(2) 0.4025(19) 0.174(3) 0.085 Uiso 1 1 d D . .
HO8 H 0.9185 0.2981 0.2719 0.085 Uiso 1 1 d RD . .


_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
Pr1 O6 2.428(2) 2_765 ?
Pr1 O1 2.431(2) 2_765 ?
Pr1 O5 2.472(2) . ?
Pr1 O7 2.482(2) . ?
Pr1 O3 2.511(2) . ?
Pr1 O8 2.559(2) . ?
Pr1 O4 2.566(2) . ?
Pr1 O2 2.568(2) . ?
Pr1 O1 2.613(2) . ?
Pr1 C17 2.902(3) . ?
Pr1 C1 2.951(3) . ?
Pr1 Pr1 4.1306(3) 2_765 ?
O7 C49 1.441(4) . ?
O7 HO7 0.845(19) . ?
O3 C17 1.253(4) . ?
O1 C1 1.276(4) . ?
O1 Pr1 2.431(2) 2_765 ?
O5 C33 1.253(4) . ?
O4 C17 1.259(4) . ?
O2 C1 1.246(4) . ?
O8 C51 1.410(4) . ?
O8 HO8 0.8375 . ?
O6 C33 1.264(4) . ?
O6 Pr1 2.428(2) 2_765 ?
N2 C26 1.324(5) . ?
N2 C24 1.369(6) . ?
N3 C42 1.321(4) . ?
N3 C40 1.371(4) . ?
N1 C10 1.327(4) . ?
N1 C8 1.367(4) . ?
C4 C5 1.373(5) . ?
C4 C3 1.412(5) . ?
C4 H4 0.9500 . ?
C17 C18 1.517(5) . ?
C16 C15 1.387(5) . ?
C16 C11 1.389(5) . ?
C16 H16 0.9500 . ?
C8 C7 1.413(4) . ?
C8 C3 1.429(4) . ?
C33 C34 1.510(4) . ?
C1 C2 1.500(4) . ?
C27 C32 1.386(6) . ?
C27 C28 1.397(6) . ?
C27 C26 1.490(6) . ?
C40 C39 1.416(4) . ?
C40 C35 1.423(4) . ?
C10 C9 1.416(5) . ?
C10 C11 1.488(4) . ?
C32 C31 1.391(6) . ?
C32 H32 0.9500 . ?
C2 C9 1.364(5) . ?
C2 C3 1.416(4) . ?
C44 C45 1.391(5) . ?
C44 C43 1.392(5) . ?
C44 H44 0.9500 . ?
C24 C23 1.415(6) . ?
C24 C19 1.419(6) . ?
C6 C7 1.360(5) . ?
C6 C5 1.412(5) . ?
C6 H6 0.9500 . ?
C26 C25 1.417(5) . ?
C47 C46 1.382(6) . ?
C47 C48 1.389(5) . ?
C47 H47 0.9500 . ?
C46 C45 1.377(6) . ?
C46 H46 0.9500 . ?
C41 C34 1.373(4) . ?
C41 C42 1.415(4) . ?
C41 H41 0.9500 . ?
C9 H9 0.9500 . ?
C25 C18 1.374(5) . ?
C25 H25 0.9500 . ?
C31 C30 1.381(7) . ?
C31 H31 0.9500 . ?
C35 C36 1.416(4) . ?
C35 C34 1.427(4) . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C18 C19 1.435(5) . ?
C49 C50 1.517(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C30 C29 1.383(8) . ?
C30 H30 0.9500 . ?
C38 C39 1.364(4) . ?
C38 C37 1.414(4) . ?
C38 H38 0.9500 . ?
C21 C20 1.374(5) . ?
C21 C22 1.411(7) . ?
C21 H21 0.9500 . ?
C48 C43 1.402(5) . ?
C48 H48 0.9500 . ?
C39 H39 0.9500 . ?
C7 H7 0.9500 . ?
C43 C42 1.483(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C29 H29 0.9500 . ?
C37 C36 1.374(5) . ?
C37 H37 0.9500 . ?
C5 H5 0.9500 . ?
C12 C13 1.388(5) . ?
C12 C11 1.400(5) . ?
C12 H12 0.9500 . ?
C23 C22 1.356(8) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C52 C51 1.488(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C36 H36 0.9500 . ?
C45 H45 0.9500 . ?
C20 C19 1.422(6) . ?
C20 H20 0.9500 . ?
C14 C13 1.381(6) . ?
C14 C15 1.386(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C13 H13 0.9500 . ?
O9 C53 1.402(6) . ?
O9 H9A 0.8400 . ?
C54 C53 1.418(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

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
O6 Pr1 O1 71.51(7) 2_765 2_765 ?
O6 Pr1 O5 134.81(7) 2_765 . ?
O1 Pr1 O5 74.00(7) 2_765 . ?
O6 Pr1 O7 144.12(7) 2_765 . ?
O1 Pr1 O7 143.92(7) 2_765 . ?
O5 Pr1 O7 72.48(7) . . ?
O6 Pr1 O3 127.22(8) 2_765 . ?
O1 Pr1 O3 76.86(8) 2_765 . ?
O5 Pr1 O3 69.89(7) . . ?
O7 Pr1 O3 79.46(8) . . ?
O6 Pr1 O8 72.33(8) 2_765 . ?
O1 Pr1 O8 140.64(8) 2_765 . ?
O5 Pr1 O8 145.08(8) . . ?
O7 Pr1 O8 74.50(8) . . ?
O3 Pr1 O8 114.64(9) . . ?
O6 Pr1 O4 84.90(8) 2_765 . ?
O1 Pr1 O4 85.72(8) 2_765 . ?
O5 Pr1 O4 120.66(8) . . ?
O7 Pr1 O4 100.13(8) . . ?
O3 Pr1 O4 51.18(8) . . ?
O8 Pr1 O4 76.10(9) . . ?
O6 Pr1 O2 81.67(8) 2_765 . ?
O1 Pr1 O2 119.67(7) 2_765 . ?
O5 Pr1 O2 91.03(8) . . ?
O7 Pr1 O2 74.01(8) . . ?
O3 Pr1 O2 151.08(8) . . ?
O8 Pr1 O2 69.07(9) . . ?
O4 Pr1 O2 145.02(8) . . ?
O6 Pr1 O1 72.38(7) 2_765 . ?
O1 Pr1 O1 70.10(8) 2_765 . ?
O5 Pr1 O1 68.99(7) . . ?
O7 Pr1 O1 109.00(7) . . ?
O3 Pr1 O1 132.62(7) . . ?
O8 Pr1 O1 112.48(8) . . ?
O4 Pr1 O1 150.85(8) . . ?
O2 Pr1 O1 50.30(7) . . ?
O6 Pr1 C17 106.57(9) 2_765 . ?
O1 Pr1 C17 80.11(8) 2_765 . ?
O5 Pr1 C17 95.15(8) . . ?
O7 Pr1 C17 89.95(8) . . ?
O3 Pr1 C17 25.49(9) . . ?
O8 Pr1 C17 95.86(10) . . ?
O4 Pr1 C17 25.69(9) . . ?
O2 Pr1 C17 160.22(9) . . ?
O1 Pr1 C17 149.00(8) . . ?
O6 Pr1 C1 77.76(8) 2_765 . ?
O1 Pr1 C1 95.60(8) 2_765 . ?
O5 Pr1 C1 77.49(8) . . ?
O7 Pr1 C1 89.88(8) . . ?
O3 Pr1 C1 147.36(8) . . ?
O8 Pr1 C1 91.48(9) . . ?
O4 Pr1 C1 161.16(8) . . ?
O2 Pr1 C1 24.87(8) . . ?
O1 Pr1 C1 25.59(8) . . ?
C17 Pr1 C1 172.33(9) . . ?
O6 Pr1 Pr1 67.78(5) 2_765 2_765 ?
O1 Pr1 Pr1 36.50(5) 2_765 2_765 ?
O5 Pr1 Pr1 67.10(5) . 2_765 ?
O7 Pr1 Pr1 132.97(5) . 2_765 ?
O3 Pr1 Pr1 107.13(6) . 2_765 ?
O8 Pr1 Pr1 134.18(7) . 2_765 ?
O4 Pr1 Pr1 120.57(6) . 2_765 ?
O2 Pr1 Pr1 83.53(5) . 2_765 ?
O1 Pr1 Pr1 33.60(5) . 2_765 ?
C17 Pr1 Pr1 116.18(7) . 2_765 ?
C1 Pr1 Pr1 59.13(6) . 2_765 ?
C49 O7 Pr1 131.19(18) . . ?
C49 O7 HO7 103.4(14) . . ?
Pr1 O7 HO7 122.5(18) . . ?
C17 O3 Pr1 95.0(2) . . ?
C1 O1 Pr1 157.3(2) . 2_765 ?
C1 O1 Pr1 92.18(18) . . ?
Pr1 O1 Pr1 109.90(8) 2_765 . ?
C33 O5 Pr1 138.17(19) . . ?
C17 O4 Pr1 92.2(2) . . ?
C1 O2 Pr1 95.04(19) . . ?
C51 O8 Pr1 125.5(2) . . ?
C51 O8 HO8 105.7 . . ?
Pr1 O8 HO8 128.8 . . ?
C33 O6 Pr1 139.10(19) . 2_765 ?
C26 N2 C24 118.7(3) . . ?
C42 N3 C40 118.4(3) . . ?
C10 N1 C8 118.2(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O3 C17 O4 121.6(3) . . ?
O3 C17 C18 116.0(3) . . ?
O4 C17 C18 122.4(3) . . ?
O3 C17 Pr1 59.55(17) . . ?
O4 C17 Pr1 62.07(18) . . ?
C18 C17 Pr1 175.3(2) . . ?
C15 C16 C11 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
N1 C8 C7 118.3(3) . . ?
N1 C8 C3 123.1(3) . . ?
C7 C8 C3 118.6(3) . . ?
O5 C33 O6 127.1(3) . . ?
O5 C33 C34 117.9(3) . . ?
O6 C33 C34 115.0(3) . . ?
O2 C1 O1 121.7(3) . . ?
O2 C1 C2 120.5(3) . . ?
O1 C1 C2 117.7(3) . . ?
O2 C1 Pr1 60.09(17) . . ?
O1 C1 Pr1 62.23(16) . . ?
C2 C1 Pr1 168.7(2) . . ?
C32 C27 C28 117.9(4) . . ?
C32 C27 C26 122.7(4) . . ?
C28 C27 C26 119.4(4) . . ?
N3 C40 C39 117.7(3) . . ?
N3 C40 C35 123.0(3) . . ?
C39 C40 C35 119.3(3) . . ?
N1 C10 C9 122.3(3) . . ?
N1 C10 C11 118.3(3) . . ?
C9 C10 C11 119.3(3) . . ?
C27 C32 C31 121.4(4) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C9 C2 C3 119.9(3) . . ?
C9 C2 C1 118.5(3) . . ?
C3 C2 C1 121.5(3) . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
N2 C24 C23 116.7(4) . . ?
N2 C24 C19 123.6(4) . . ?
C23 C24 C19 119.8(4) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N2 C26 C25 121.2(4) . . ?
N2 C26 C27 116.6(3) . . ?
C25 C26 C27 122.2(3) . . ?
C46 C47 C48 119.9(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C34 C41 C42 120.5(3) . . ?
C34 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C2 C9 C10 119.9(3) . . ?
C2 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C18 C25 C26 121.7(3) . . ?
C18 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C36 C35 C40 119.1(3) . . ?
C36 C35 C34 123.9(3) . . ?
C40 C35 C34 117.0(3) . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C25 C18 C19 117.8(3) . . ?
C25 C18 C17 117.9(3) . . ?
C19 C18 C17 124.2(3) . . ?
O7 C49 C50 112.1(3) . . ?
O7 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
O7 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C31 C30 C29 119.1(5) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C47 C48 C43 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C44 C43 C48 119.5(3) . . ?
C44 C43 C42 121.3(3) . . ?
C48 C43 C42 119.2(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C4 C3 C2 123.9(3) . . ?
C4 C3 C8 119.7(3) . . ?
C2 C3 C8 116.3(3) . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N3 C42 C41 122.3(3) . . ?
N3 C42 C43 118.3(3) . . ?
C41 C42 C43 119.5(3) . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 C10 120.4(3) . . ?
C12 C11 C10 120.0(3) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C41 C34 C35 118.5(3) . . ?
C41 C34 C33 117.9(3) . . ?
C35 C34 C33 123.5(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C24 C19 C20 118.6(3) . . ?
C24 C19 C18 116.8(4) . . ?
C20 C19 C18 124.6(4) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
O8 C51 C52 109.6(4) . . ?
O8 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
O8 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C53 O9 H9A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C53 C54 115.4(5) . . ?
O9 C53 H53A 108.4 . . ?
C54 C53 H53A 108.4 . . ?
O9 C53 H53B 108.4 . . ?
C54 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        73.61
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1027000'
_audit_update_record             
;
2014-09-30 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H48 N3 Nd O9'
_chemical_formula_sum            'C54 H48 N3 Nd O9'
_chemical_formula_weight         1027.19

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9730(2)
_cell_length_b                   12.8879(5)
_cell_length_c                   15.9094(6)
_cell_angle_alpha                87.030(7)
_cell_angle_beta                 73.854(6)
_cell_angle_gamma                83.803(7)
_cell_volume                     2343.71(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6733
_cell_measurement_theta_min      2.0513
_cell_measurement_theta_max      27.5359

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1050
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15018
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7945
_reflns_number_gt                7261
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0600P)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         7945
_refine_ls_number_parameters     611
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.011
_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
Nd1 Nd 0.404597(17) 0.973260(17) 0.126345(13) 0.02112(10) Uani 1 1 d . . .
O1 O 0.3942(3) 1.1025(3) 0.2444(2) 0.0397(8) Uani 1 1 d . . .
O2 O 0.2628(3) 1.1298(3) 0.1724(2) 0.0375(8) Uani 1 1 d . . .
O3 O 0.4505(3) 0.7813(2) 0.0844(2) 0.0393(8) Uani 1 1 d . . .
O4 O 0.5096(2) 0.8928(2) -0.02450(19) 0.0240(6) Uani 1 1 d . . .
O5 O 0.6115(2) 0.9576(2) 0.11177(19) 0.0272(7) Uani 1 1 d . . .
O6 O 0.7178(2) 0.9938(2) -0.02521(19) 0.0254(7) Uani 1 1 d . . .
O7 O 0.4389(3) 0.8603(3) 0.2543(2) 0.0560(11) Uani 1 1 d D . .
O8 O 0.2225(2) 0.8903(2) 0.1909(2) 0.0272(7) Uani 1 1 d D . .
N1 N 0.1273(5) 1.4355(4) 0.3615(3) 0.0552(13) Uani 1 1 d . . .
N2 N 0.5219(3) 0.5542(3) -0.1746(3) 0.0296(9) Uani 1 1 d . . .
N3 N 1.0184(3) 0.9135(3) 0.1411(2) 0.0210(8) Uani 1 1 d . . .
C1 C 0.3066(4) 1.1559(4) 0.2295(3) 0.0340(11) Uani 1 1 d . . .
C2 C 0.2524(4) 1.2536(4) 0.2778(3) 0.0366(12) Uani 1 1 d . . .
C3 C 0.2611(5) 1.2795(4) 0.3618(3) 0.0421(13) Uani 1 1 d . . .
C4 C 0.3330(5) 1.2175(5) 0.4077(4) 0.0498(14) Uani 1 1 d . . .
H4 H 0.3788 1.1564 0.3819 0.060 Uiso 1 1 calc R . .
C5 C 0.3358(6) 1.2463(5) 0.4885(4) 0.0659(18) Uani 1 1 d . . .
H5 H 0.3832 1.2053 0.5193 0.079 Uiso 1 1 calc R . .
C6 C 0.2668(7) 1.3386(6) 0.5263(4) 0.081(2) Uani 1 1 d . . .
H6 H 0.2704 1.3592 0.5819 0.097 Uiso 1 1 calc R . .
C7 C 0.1968(8) 1.3971(6) 0.4852(4) 0.081(2) Uani 1 1 d . . .
H7 H 0.1489 1.4563 0.5125 0.097 Uiso 1 1 calc R . .
C8 C 0.1958(5) 1.3694(4) 0.4017(4) 0.0512(15) Uani 1 1 d . . .
C9 C 0.1808(4) 1.3234(4) 0.2397(3) 0.0388(12) Uani 1 1 d . . .
H9 H 0.1723 1.3086 0.1840 0.047 Uiso 1 1 calc R . .
C10 C 0.1218(4) 1.4141(4) 0.2820(4) 0.0421(13) Uani 1 1 d . . .
C11 C 0.0482(4) 1.4909(4) 0.2414(4) 0.0449(14) Uani 1 1 d . . .
C12 C 0.0289(5) 1.4747(4) 0.1612(4) 0.0486(14) Uani 1 1 d . . .
H12 H 0.0621 1.4121 0.1311 0.058 Uiso 1 1 calc R . .
C13 C -0.0378(5) 1.5480(5) 0.1243(5) 0.0593(17) Uani 1 1 d . . .
H13 H -0.0495 1.5354 0.0691 0.071 Uiso 1 1 calc R . .
C14 C -0.0873(5) 1.6386(5) 0.1668(5) 0.0647(19) Uani 1 1 d . . .
H14 H -0.1344 1.6883 0.1421 0.078 Uiso 1 1 calc R . .
C15 C -0.0677(6) 1.6562(5) 0.2451(6) 0.072(2) Uani 1 1 d . . .
H15 H -0.1005 1.7196 0.2740 0.086 Uiso 1 1 calc R . .
C16 C -0.0007(5) 1.5835(4) 0.2841(5) 0.0568(16) Uani 1 1 d . . .
H16 H 0.0113 1.5971 0.3389 0.068 Uiso 1 1 calc R . .
C17 C 0.4912(3) 0.8004(4) 0.0039(3) 0.0263(10) Uani 1 1 d . . .
C18 C 0.5108(4) 0.7153(3) -0.0605(3) 0.0247(10) Uani 1 1 d . . .
C19 C 0.5805(4) 0.6215(3) -0.0533(3) 0.0260(10) Uani 1 1 d . . .
C20 C 0.6455(4) 0.6025(4) 0.0081(3) 0.0311(11) Uani 1 1 d . . .
H20 H 0.6409 0.6534 0.0504 0.037 Uiso 1 1 calc R . .
C21 C 0.7152(4) 0.5110(4) 0.0071(3) 0.0348(11) Uani 1 1 d . . .
H21 H 0.7608 0.4992 0.0475 0.042 Uiso 1 1 calc R . .
C22 C 0.7193(4) 0.4345(4) -0.0539(4) 0.0363(12) Uani 1 1 d . . .
H22 H 0.7673 0.3708 -0.0537 0.044 Uiso 1 1 calc R . .
C23 C 0.6562(4) 0.4499(4) -0.1128(3) 0.0327(11) Uani 1 1 d . . .
H23 H 0.6603 0.3972 -0.1534 0.039 Uiso 1 1 calc R . .
C24 C 0.5848(4) 0.5430(3) -0.1142(3) 0.0260(10) Uani 1 1 d . . .
C25 C 0.4539(4) 0.7275(3) -0.1240(3) 0.0266(10) Uani 1 1 d . . .
H25 H 0.4110 0.7922 -0.1311 0.032 Uiso 1 1 calc R . .
C26 C 0.4584(4) 0.6448(4) -0.1790(3) 0.0287(10) Uani 1 1 d . . .
C27 C 0.3855(4) 0.6548(4) -0.2410(3) 0.0285(10) Uani 1 1 d . . .
C28 C 0.3261(4) 0.5713(4) -0.2520(3) 0.0389(12) Uani 1 1 d . . .
H28 H 0.3367 0.5062 -0.2229 0.047 Uiso 1 1 calc R . .
C29 C 0.2517(5) 0.5832(5) -0.3054(4) 0.0509(15) Uani 1 1 d . . .
H29 H 0.2119 0.5260 -0.3129 0.061 Uiso 1 1 calc R . .
C30 C 0.2350(5) 0.6761(5) -0.3472(4) 0.0563(16) Uani 1 1 d . . .
H30 H 0.1819 0.6839 -0.3822 0.068 Uiso 1 1 calc R . .
C31 C 0.2954(5) 0.7597(5) -0.3387(4) 0.0549(16) Uani 1 1 d . . .
H31 H 0.2866 0.8236 -0.3698 0.066 Uiso 1 1 calc R . .
C32 C 0.3687(4) 0.7484(4) -0.2841(3) 0.0422(13) Uani 1 1 d . . .
H32 H 0.4078 0.8059 -0.2763 0.051 Uiso 1 1 calc R . .
C33 C 0.7055(3) 0.9648(3) 0.0529(3) 0.0227(9) Uani 1 1 d . . .
C34 C 0.8162(3) 0.9392(3) 0.0825(3) 0.0222(9) Uani 1 1 d . . .
C35 C 0.9200(3) 0.8846(3) 0.0294(3) 0.0198(9) Uani 1 1 d . . .
C36 C 0.9281(4) 0.8383(3) -0.0508(3) 0.0257(10) Uani 1 1 d . . .
H36 H 0.8625 0.8450 -0.0738 0.031 Uiso 1 1 calc R . .
C37 C 1.0305(4) 0.7835(3) -0.0959(3) 0.0287(10) Uani 1 1 d . . .
H37 H 1.0352 0.7526 -0.1498 0.034 Uiso 1 1 calc R . .
C38 C 1.1281(4) 0.7732(3) -0.0625(3) 0.0263(10) Uani 1 1 d . . .
H38 H 1.1981 0.7345 -0.0938 0.032 Uiso 1 1 calc R . .
C39 C 1.1237(3) 0.8184(3) 0.0151(3) 0.0231(9) Uani 1 1 d . . .
H39 H 1.1910 0.8123 0.0362 0.028 Uiso 1 1 calc R . .
C40 C 1.0191(3) 0.8739(3) 0.0633(3) 0.0197(9) Uani 1 1 d . . .
C41 C 0.8158(3) 0.9720(3) 0.1625(3) 0.0234(9) Uani 1 1 d . . .
H41 H 0.7456 1.0040 0.2000 0.028 Uiso 1 1 calc R . .
C42 C 0.9190(3) 0.9590(3) 0.1902(3) 0.0237(9) Uani 1 1 d . . .
C43 C 0.9174(4) 0.9966(4) 0.2769(3) 0.0268(10) Uani 1 1 d . . .
C44 C 0.8331(4) 0.9666(4) 0.3513(3) 0.0340(11) Uani 1 1 d . . .
H44 H 0.7759 0.9239 0.3454 0.041 Uiso 1 1 calc R . .
C45 C 0.8311(5) 0.9977(4) 0.4328(3) 0.0448(13) Uani 1 1 d . . .
H45 H 0.7749 0.9745 0.4831 0.054 Uiso 1 1 calc R . .
C46 C 0.9116(5) 1.0630(4) 0.4414(3) 0.0455(14) Uani 1 1 d . . .
H46 H 0.9093 1.0861 0.4977 0.055 Uiso 1 1 calc R . .
C47 C 0.9959(4) 1.0949(4) 0.3678(3) 0.0390(12) Uani 1 1 d . . .
H47 H 1.0512 1.1395 0.3738 0.047 Uiso 1 1 calc R . .
C48 C 0.9988(4) 1.0614(4) 0.2858(3) 0.0287(10) Uani 1 1 d . . .
H48 H 1.0565 1.0828 0.2356 0.034 Uiso 1 1 calc R . .
O9 O 0.4535(4) 0.6334(4) 0.2741(3) 0.0753(14) Uani 1 1 d . . .
H9A H 0.4734 0.5843 0.2386 0.090 Uiso 1 1 calc R . .
C51 C 0.2023(4) 0.7933(4) 0.2390(3) 0.0423(13) Uani 1 1 d . . .
H51A H 0.2778 0.7501 0.2320 0.051 Uiso 1 1 calc R . .
H51B H 0.1518 0.7546 0.2147 0.051 Uiso 1 1 calc R . .
C52 C 0.1438(5) 0.8112(5) 0.3370(4) 0.0525(15) Uani 1 1 d . . .
H52A H 0.1847 0.8615 0.3585 0.079 Uiso 1 1 calc R . .
H52B H 0.1474 0.7449 0.3697 0.079 Uiso 1 1 calc R . .
H52C H 0.0619 0.8386 0.3453 0.079 Uiso 1 1 calc R . .
C49 C 0.5105(6) 0.8777(6) 0.3067(4) 0.0615(17) Uani 1 1 d . . .
H49A H 0.5616 0.9332 0.2808 0.074 Uiso 1 1 calc R . .
H49B H 0.5599 0.8132 0.3144 0.074 Uiso 1 1 calc R . .
C53 C 0.3891(7) 0.5982(8) 0.3516(6) 0.096(3) Uani 1 1 d . . .
H53A H 0.3592 0.5328 0.3410 0.115 Uiso 1 1 calc R . .
H53B H 0.3205 0.6499 0.3720 0.115 Uiso 1 1 calc R . .
C50 C 0.4303(10) 0.9096(9) 0.3892(7) 0.151(5) Uani 1 1 d . . .
H50A H 0.3585 0.9452 0.3789 0.226 Uiso 1 1 calc R . .
H50B H 0.4664 0.9573 0.4174 0.226 Uiso 1 1 calc R . .
H50C H 0.4114 0.8480 0.4272 0.226 Uiso 1 1 calc R . .
C54 C 0.4392(10) 0.5785(11) 0.4191(7) 0.172(6) Uani 1 1 d . . .
H54A H 0.4627 0.5036 0.4228 0.259 Uiso 1 1 calc R . .
H54B H 0.3827 0.6006 0.4741 0.259 Uiso 1 1 calc R . .
H54C H 0.5080 0.6173 0.4086 0.259 Uiso 1 1 calc R . .
H8A H 0.1693(18) 0.929(5) 0.174(4) 0.207 Uiso 1 1 d D . .
H7A H 0.3820 0.8296 0.2855 0.207 Uiso 1 1 d RD . .


_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
Nd1 O5 2.411(3) . ?
Nd1 O4 2.414(3) 2_675 ?
Nd1 O6 2.454(3) 2_675 ?
Nd1 O8 2.469(3) . ?
Nd1 O2 2.493(3) . ?
Nd1 O7 2.541(4) . ?
Nd1 O1 2.543(3) . ?
Nd1 O3 2.557(3) . ?
Nd1 O4 2.591(3) . ?
Nd1 C1 2.889(5) . ?
Nd1 C17 2.943(5) . ?
Nd1 Nd1 4.0989(5) 2_675 ?
O1 C1 1.264(6) . ?
O2 C1 1.245(6) . ?
O3 C17 1.258(5) . ?
O4 C17 1.271(5) . ?
O4 Nd1 2.414(3) 2_675 ?
O5 C33 1.257(5) . ?
O6 C33 1.252(5) . ?
O6 Nd1 2.454(3) 2_675 ?
O7 C49 1.393(6) . ?
O7 H7A 0.8467 . ?
O8 C51 1.438(6) . ?
O8 H8A 0.86(2) . ?
N1 C10 1.329(7) . ?
N1 C8 1.376(8) . ?
N2 C26 1.332(6) . ?
N2 C24 1.370(6) . ?
N3 C42 1.322(5) . ?
N3 C40 1.362(5) . ?
C1 C2 1.497(7) . ?
C2 C9 1.407(7) . ?
C2 C3 1.427(7) . ?
C3 C8 1.401(8) . ?
C3 C4 1.434(8) . ?
C4 C5 1.367(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.430(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.349(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(8) . ?
C7 H7 0.9500 . ?
C9 C10 1.400(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.495(8) . ?
C11 C12 1.388(8) . ?
C11 C16 1.393(8) . ?
C12 C13 1.384(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.495(6) . ?
C18 C25 1.363(6) . ?
C18 C19 1.410(6) . ?
C19 C20 1.406(7) . ?
C19 C24 1.425(6) . ?
C20 C21 1.367(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(6) . ?
C23 H23 0.9500 . ?
C25 C26 1.400(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.480(6) . ?
C27 C32 1.379(7) . ?
C27 C28 1.397(7) . ?
C28 C29 1.383(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.525(5) . ?
C34 C41 1.360(6) . ?
C34 C35 1.428(6) . ?
C35 C36 1.410(6) . ?
C35 C40 1.425(5) . ?
C36 C37 1.376(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.413(6) . ?
C39 H39 0.9500 . ?
C41 C42 1.415(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.481(6) . ?
C43 C48 1.390(6) . ?
C43 C44 1.394(6) . ?
C44 C45 1.370(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O9 C53 1.345(9) . ?
O9 H9A 0.8400 . ?
C51 C52 1.540(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C49 C50 1.442(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C53 C54 1.368(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

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
O5 Nd1 O4 71.72(10) . 2_675 ?
O5 Nd1 O6 135.23(10) . 2_675 ?
O4 Nd1 O6 74.02(9) 2_675 2_675 ?
O5 Nd1 O8 143.97(10) . . ?
O4 Nd1 O8 143.92(9) 2_675 . ?
O6 Nd1 O8 72.47(9) 2_675 . ?
O5 Nd1 O2 127.10(10) . . ?
O4 Nd1 O2 77.22(10) 2_675 . ?
O6 Nd1 O2 70.14(10) 2_675 . ?
O8 Nd1 O2 79.17(10) . . ?
O5 Nd1 O7 72.80(11) . . ?
O4 Nd1 O7 141.09(10) 2_675 . ?
O6 Nd1 O7 144.74(10) 2_675 . ?
O8 Nd1 O7 73.89(10) . . ?
O2 Nd1 O7 113.31(13) . . ?
O5 Nd1 O1 84.07(11) . . ?
O4 Nd1 O1 85.46(10) 2_675 . ?
O6 Nd1 O1 120.96(10) 2_675 . ?
O8 Nd1 O1 100.53(11) . . ?
O2 Nd1 O1 51.32(11) . . ?
O7 Nd1 O1 75.47(13) . . ?
O5 Nd1 O3 81.77(11) . . ?
O4 Nd1 O3 120.00(10) 2_675 . ?
O6 Nd1 O3 91.35(11) 2_675 . ?
O8 Nd1 O3 73.95(10) . . ?
O2 Nd1 O3 151.03(11) . . ?
O7 Nd1 O3 69.32(13) . . ?
O1 Nd1 O3 144.54(12) . . ?
O5 Nd1 O4 72.49(9) . . ?
O4 Nd1 O4 70.11(10) 2_675 . ?
O6 Nd1 O4 69.29(9) 2_675 . ?
O8 Nd1 O4 109.23(10) . . ?
O2 Nd1 O4 133.23(10) . . ?
O7 Nd1 O4 113.19(12) . . ?
O1 Nd1 O4 150.23(10) . . ?
O3 Nd1 O4 50.61(10) . . ?
O5 Nd1 C1 106.21(12) . . ?
O4 Nd1 C1 80.19(11) 2_675 . ?
O6 Nd1 C1 95.29(12) 2_675 . ?
O8 Nd1 C1 89.90(11) . . ?
O2 Nd1 C1 25.42(12) . . ?
O7 Nd1 C1 94.92(15) . . ?
O1 Nd1 C1 25.91(12) . . ?
O3 Nd1 C1 159.81(12) . . ?
O4 Nd1 C1 149.20(12) . . ?
O5 Nd1 C17 77.88(11) . . ?
O4 Nd1 C17 95.57(11) 2_675 . ?
O6 Nd1 C17 77.68(11) 2_675 . ?
O8 Nd1 C17 90.08(11) . . ?
O2 Nd1 C17 147.79(11) . . ?
O7 Nd1 C17 92.16(14) . . ?
O1 Nd1 C17 160.55(12) . . ?
O3 Nd1 C17 25.22(11) . . ?
O4 Nd1 C17 25.55(10) . . ?
C1 Nd1 C17 172.62(13) . . ?
O5 Nd1 Nd1 67.98(7) . 2_675 ?
O4 Nd1 Nd1 36.48(7) 2_675 2_675 ?
O6 Nd1 Nd1 67.31(7) 2_675 2_675 ?
O8 Nd1 Nd1 133.18(7) . 2_675 ?
O2 Nd1 Nd1 107.62(8) . 2_675 ?
O7 Nd1 Nd1 135.01(9) . 2_675 ?
O1 Nd1 Nd1 120.14(8) . 2_675 ?
O3 Nd1 Nd1 83.87(7) . 2_675 ?
O4 Nd1 Nd1 33.63(6) . 2_675 ?
C1 Nd1 Nd1 116.27(9) . 2_675 ?
C17 Nd1 Nd1 59.12(9) . 2_675 ?
C1 O1 Nd1 92.5(3) . . ?
C1 O2 Nd1 95.4(3) . . ?
C17 O3 Nd1 94.8(3) . . ?
C17 O4 Nd1 156.7(3) . 2_675 ?
C17 O4 Nd1 92.9(2) . . ?
Nd1 O4 Nd1 109.89(10) 2_675 . ?
C33 O5 Nd1 138.8(3) . . ?
C33 O6 Nd1 137.7(3) . 2_675 ?
C49 O7 Nd1 127.2(4) . . ?
C49 O7 H7A 107.8 . . ?
Nd1 O7 H7A 117.4 . . ?
C51 O8 Nd1 131.0(3) . . ?
C51 O8 H8A 123(2) . . ?
Nd1 O8 H8A 105.5(16) . . ?
C10 N1 C8 119.5(5) . . ?
C26 N2 C24 118.1(4) . . ?
C42 N3 C40 118.4(3) . . ?
O2 C1 O1 120.8(5) . . ?
O2 C1 C2 117.1(4) . . ?
O1 C1 C2 122.1(4) . . ?
O2 C1 Nd1 59.2(2) . . ?
O1 C1 Nd1 61.6(2) . . ?
C2 C1 Nd1 175.9(4) . . ?
C9 C2 C3 116.8(5) . . ?
C9 C2 C1 117.3(4) . . ?
C3 C2 C1 125.8(5) . . ?
C8 C3 C2 118.7(5) . . ?
C8 C3 C4 118.2(5) . . ?
C2 C3 C4 123.2(5) . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 119.0(7) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N1 C8 C7 116.1(6) . . ?
N1 C8 C3 122.3(5) . . ?
C7 C8 C3 121.6(6) . . ?
C10 C9 C2 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C2 C9 H9 119.3 . . ?
N1 C10 C9 121.2(6) . . ?
N1 C10 C11 116.5(5) . . ?
C9 C10 C11 122.2(5) . . ?
C12 C11 C16 118.4(6) . . ?
C12 C11 C10 122.4(5) . . ?
C16 C11 C10 119.1(6) . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.0(7) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 121.9(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 119.0(7) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
O3 C17 O4 121.0(4) . . ?
O3 C17 C18 120.0(4) . . ?
O4 C17 C18 118.9(4) . . ?
O3 C17 Nd1 60.0(2) . . ?
O4 C17 Nd1 61.6(2) . . ?
C18 C17 Nd1 168.4(3) . . ?
C25 C18 C19 120.1(4) . . ?
C25 C18 C17 118.3(4) . . ?
C19 C18 C17 121.5(4) . . ?
C20 C19 C18 124.4(4) . . ?
C20 C19 C24 119.3(4) . . ?
C18 C19 C24 116.2(4) . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N2 C24 C23 118.0(4) . . ?
N2 C24 C19 123.0(4) . . ?
C23 C24 C19 119.0(4) . . ?
C18 C25 C26 120.1(4) . . ?
C18 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N2 C26 C25 122.2(4) . . ?
N2 C26 C27 118.1(4) . . ?
C25 C26 C27 119.6(4) . . ?
C32 C27 C28 118.9(4) . . ?
C32 C27 C26 120.9(4) . . ?
C28 C27 C26 120.1(4) . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.1(6) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C27 C32 C31 121.1(5) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
O6 C33 O5 127.6(4) . . ?
O6 C33 C34 117.3(4) . . ?
O5 C33 C34 115.1(4) . . ?
C41 C34 C35 119.2(4) . . ?
C41 C34 C33 117.9(4) . . ?
C35 C34 C33 122.9(4) . . ?
C36 C35 C40 119.2(4) . . ?
C36 C35 C34 124.5(4) . . ?
C40 C35 C34 116.3(4) . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
N3 C40 C39 117.5(4) . . ?
N3 C40 C35 123.3(4) . . ?
C39 C40 C35 119.2(4) . . ?
C34 C41 C42 120.4(4) . . ?
C34 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
N3 C42 C41 122.2(4) . . ?
N3 C42 C43 118.1(4) . . ?
C41 C42 C43 119.7(4) . . ?
C48 C43 C44 119.1(4) . . ?
C48 C43 C42 121.2(4) . . ?
C44 C43 C42 119.7(4) . . ?
C45 C44 C43 121.1(5) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 119.6(5) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 120.2(5) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.9(5) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C43 120.1(4) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C53 O9 H9A 109.5 . . ?
O8 C51 C52 111.6(4) . . ?
O8 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
O8 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C49 C50 104.4(7) . . ?
O7 C49 H49A 110.9 . . ?
C50 C49 H49A 110.9 . . ?
O7 C49 H49B 110.9 . . ?
C50 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
O9 C53 C54 119.3(8) . . ?
O9 C53 H53A 107.5 . . ?
C54 C53 H53A 107.5 . . ?
O9 C53 H53B 107.5 . . ?
C54 C53 H53B 107.5 . . ?
H53A C53 H53B 107.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1027001'
_audit_update_record             
;
2014-09-30 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H48 N3 O9 Sm'
_chemical_formula_sum            'C54 H48 N3 O9 Sm'
_chemical_formula_weight         1033.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9586(3)
_cell_length_b                   12.8019(4)
_cell_length_c                   15.9246(5)
_cell_angle_alpha                87.217(3)
_cell_angle_beta                 74.158(2)
_cell_angle_gamma                83.990(2)
_cell_volume                     2331.95(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(3)
_cell_measurement_reflns_used    9566
_cell_measurement_theta_min      4.1410
_cell_measurement_theta_max      73.4790

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1054
_exptl_absorpt_coefficient_mu    9.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(3)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17869
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         73.54
_reflns_number_total             9112
_reflns_number_gt                8157
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0464P)²+0.4445P] 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         9112
_refine_ls_number_parameters     614
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.905347(15) -0.027007(15) 0.124957(11) 0.01624(6) Uani 1 1 d . . .
O2 O 0.8973(2) 0.0996(2) 0.24318(16) 0.0277(6) Uani 1 1 d . . .
O5 O 0.7842(2) 0.00408(19) 0.02492(15) 0.0202(5) Uani 1 1 d . . .
O8 O 0.7237(2) -0.1056(2) 0.19027(16) 0.0222(5) Uani 1 1 d D . .
O4 O 1.0111(2) -0.10693(19) -0.02569(15) 0.0197(5) Uani 1 1 d . . .
O3 O 0.9443(2) -0.2164(2) 0.08238(16) 0.0284(6) Uani 1 1 d . . .
O7 O 0.9412(3) -0.1402(2) 0.24958(18) 0.0327(6) Uani 1 1 d D . .
O6 O 0.8896(2) 0.0437(2) -0.11135(16) 0.0231(5) Uani 1 1 d . . .
O1 O 0.7649(2) 0.1286(2) 0.17049(17) 0.0268(6) Uani 1 1 d . . .
N3 N 0.4817(2) 0.0835(2) -0.14058(18) 0.0187(6) Uani 1 1 d . . .
N2 N 1.0203(3) -0.4489(2) -0.1751(2) 0.0235(6) Uani 1 1 d . . .
C17 C 0.9887(3) -0.1981(3) 0.0029(2) 0.0197(7) Uani 1 1 d . . .
C49 C 1.0113(4) -0.1166(4) 0.3050(3) 0.0361(10) Uani 1 1 d . . .
H49A H 1.0556 -0.0560 0.2805 0.043 Uiso 1 1 calc R . .
H49B H 1.0679 -0.1777 0.3089 0.043 Uiso 1 1 calc R . .
C33 C 0.7951(3) 0.0352(3) -0.0525(2) 0.0184(7) Uani 1 1 d . . .
C27 C 0.8827(3) -0.3492(3) -0.2420(2) 0.0247(8) Uani 1 1 d . . .
C20 C 1.1448(3) -0.3958(3) 0.0073(2) 0.0242(8) Uani 1 1 d . . .
H20 H 1.1411 -0.3433 0.0483 0.029 Uiso 1 1 calc R . .
C3 C 0.7665(4) 0.2760(3) 0.3620(2) 0.0291(8) Uani 1 1 d . . .
C51 C 0.7009(3) -0.2025(3) 0.2393(2) 0.0277(8) Uani 1 1 d . . .
H51A H 0.7753 -0.2476 0.2322 0.033 Uiso 1 1 calc R . .
H51B H 0.6486 -0.2403 0.2155 0.033 Uiso 1 1 calc R . .
C45 C 0.5037(3) -0.0993(3) -0.3674(3) 0.0305(9) Uani 1 1 d . . .
H45 H 0.4486 -0.1448 -0.3734 0.037 Uiso 1 1 calc R . .
C32 C 0.8664(4) -0.2546(3) -0.2863(3) 0.0313(9) Uani 1 1 d . . .
H32 H 0.9061 -0.1965 -0.2792 0.038 Uiso 1 1 calc R . .
C52 C 0.6448(4) -0.1837(3) 0.3359(3) 0.0343(9) Uani 1 1 d . . .
H52A H 0.6918 -0.1394 0.3582 0.052 Uiso 1 1 calc R . .
H52B H 0.6404 -0.2511 0.3679 0.052 Uiso 1 1 calc R . .
H52C H 0.5659 -0.1484 0.3438 0.052 Uiso 1 1 calc R . .
C47 C 0.6656(4) 0.0001(4) -0.4328(3) 0.0356(10) Uani 1 1 d . . .
H47 H 0.7203 0.0242 -0.4833 0.043 Uiso 1 1 calc R . .
C40 C 0.4815(3) 0.1255(3) -0.0627(2) 0.0176(7) Uani 1 1 d . . .
C29 C 0.7489(4) -0.4234(4) -0.3067(3) 0.0364(10) Uani 1 1 d . . .
H29 H 0.7082 -0.4808 -0.3136 0.044 Uiso 1 1 calc R . .
C28 C 0.8234(3) -0.4341(3) -0.2528(3) 0.0309(9) Uani 1 1 d . . .
H28 H 0.8340 -0.4991 -0.2232 0.037 Uiso 1 1 calc R . .
C4 C 0.8363(4) 0.2136(3) 0.4076(3) 0.0340(9) Uani 1 1 d . . .
H4 H 0.8812 0.1520 0.3817 0.041 Uiso 1 1 calc R . .
C9 C 0.6857(3) 0.3221(3) 0.2406(2) 0.0264(8) Uani 1 1 d . . .
H9 H 0.6772 0.3079 0.1848 0.032 Uiso 1 1 calc R . .
C13 C 0.4639(4) 0.5510(4) 0.1285(3) 0.0431(11) Uani 1 1 d . . .
H13 H 0.4505 0.5388 0.0738 0.052 Uiso 1 1 calc R . .
C12 C 0.5326(4) 0.4769(3) 0.1640(3) 0.0356(10) Uani 1 1 d . . .
H12 H 0.5664 0.4148 0.1329 0.043 Uiso 1 1 calc R . .
C37 C 0.4723(3) 0.2186(3) 0.0946(2) 0.0233(7) Uani 1 1 d . . .
H37 H 0.4685 0.2507 0.1480 0.028 Uiso 1 1 calc R . .
C46 C 0.5857(4) -0.0665(4) -0.4407(3) 0.0367(10) Uani 1 1 d . . .
H46 H 0.5870 -0.0900 -0.4967 0.044 Uiso 1 1 calc R . .
C8 C 0.7005(4) 0.3683(4) 0.4018(3) 0.0365(10) Uani 1 1 d . . .
C16 C 0.5026(4) 0.5849(3) 0.2880(3) 0.0414(11) Uani 1 1 d . . .
H16 H 0.5154 0.5974 0.3428 0.050 Uiso 1 1 calc R . .
C19 C 1.0787(3) -0.3793(3) -0.0544(2) 0.0212(7) Uani 1 1 d . . .
C30 C 0.7338(4) -0.3286(4) -0.3506(3) 0.0429(11) Uani 1 1 d . . .
H30 H 0.6830 -0.3216 -0.3875 0.052 Uiso 1 1 calc R . .
C5 C 0.8397(5) 0.2415(4) 0.4892(3) 0.0460(12) Uani 1 1 d . . .
H5 H 0.8876 0.1996 0.5191 0.055 Uiso 1 1 calc R . .
C38 C 0.3730(3) 0.2285(3) 0.0617(2) 0.0220(7) Uani 1 1 d . . .
H38 H 0.3033 0.2677 0.0927 0.026 Uiso 1 1 calc R . .
C26 C 0.9567(3) -0.3584(3) -0.1802(2) 0.0223(7) Uani 1 1 d . . .
C15 C 0.4343(4) 0.6588(4) 0.2524(4) 0.0505(13) Uani 1 1 d . . .
H15 H 0.4006 0.7212 0.2831 0.061 Uiso 1 1 calc R . .
C14 C 0.4148(4) 0.6426(4) 0.1727(4) 0.0497(13) Uani 1 1 d . . .
H14 H 0.3683 0.6936 0.1484 0.060 Uiso 1 1 calc R . .
C42 C 0.5817(3) 0.0385(3) -0.1897(2) 0.0180(7) Uani 1 1 d . . .
C35 C 0.5811(3) 0.1155(3) -0.0298(2) 0.0177(7) Uani 1 1 d . . .
C25 C 0.9519(3) -0.2732(3) -0.1251(2) 0.0206(7) Uani 1 1 d . . .
H25 H 0.9091 -0.2083 -0.1328 0.025 Uiso 1 1 calc R . .
C34 C 0.6857(3) 0.0606(3) -0.0822(2) 0.0185(7) Uani 1 1 d . . .
C31 C 0.7925(4) -0.2446(4) -0.3406(3) 0.0426(11) Uani 1 1 d . . .
H31 H 0.7823 -0.1801 -0.3709 0.051 Uiso 1 1 calc R . .
C36 C 0.5739(3) 0.1632(3) 0.0504(2) 0.0206(7) Uani 1 1 d . . .
H36 H 0.6397 0.1567 0.0735 0.025 Uiso 1 1 calc R . .
C21 C 1.2145(3) -0.4884(3) 0.0073(3) 0.0277(8) Uani 1 1 d . . .
H21 H 1.2590 -0.4998 0.0486 0.033 Uiso 1 1 calc R . .
C7 C 0.7032(5) 0.3943(4) 0.4865(3) 0.0507(13) Uani 1 1 d . . .
H7 H 0.6572 0.4545 0.5141 0.061 Uiso 1 1 calc R . .
N1 N 0.6320(3) 0.4354(3) 0.3632(2) 0.0378(9) Uani 1 1 d . . .
C6 C 0.7721(5) 0.3324(4) 0.5286(3) 0.0538(14) Uani 1 1 d . . .
H6 H 0.7747 0.3508 0.5850 0.065 Uiso 1 1 calc R . .
C22 C 1.2200(3) -0.5663(3) -0.0535(3) 0.0299(9) Uani 1 1 d . . .
H22 H 1.2688 -0.6297 -0.0528 0.036 Uiso 1 1 calc R . .
C1 C 0.8103(3) 0.1541(3) 0.2281(2) 0.0231(8) Uani 1 1 d . . .
C50 C 0.9328(6) -0.0913(5) 0.3946(4) 0.0676(17) Uani 1 1 d . . .
H50A H 0.8652 -0.0438 0.3891 0.101 Uiso 1 1 calc R . .
H50B H 0.9761 -0.0573 0.4280 0.101 Uiso 1 1 calc R . .
H50C H 0.9060 -0.1562 0.4249 0.101 Uiso 1 1 calc R . .
C43 C 0.5833(3) 0.0000(3) -0.2769(2) 0.0219(7) Uani 1 1 d . . .
C23 C 1.1568(3) -0.5526(3) -0.1133(3) 0.0261(8) Uani 1 1 d . . .
H23 H 1.1614 -0.6062 -0.1536 0.031 Uiso 1 1 calc R . .
C2 C 0.7553(3) 0.2530(3) 0.2774(2) 0.0242(8) Uani 1 1 d . . .
C24 C 1.0841(3) -0.4584(3) -0.1152(2) 0.0219(7) Uani 1 1 d . . .
C11 C 0.5529(3) 0.4920(3) 0.2443(3) 0.0318(9) Uani 1 1 d . . .
C10 C 0.6260(3) 0.4147(3) 0.2840(3) 0.0297(9) Uani 1 1 d . . .
C18 C 1.0084(3) -0.2845(3) -0.0614(2) 0.0189(7) Uani 1 1 d . . .
C41 C 0.6850(3) 0.0264(3) -0.1622(2) 0.0204(7) Uani 1 1 d . . .
H41 H 0.7548 -0.0059 -0.1996 0.024 Uiso 1 1 calc R . .
C39 C 0.3772(3) 0.1815(3) -0.0149(2) 0.0198(7) Uani 1 1 d . . .
H39 H 0.3097 0.1866 -0.0358 0.024 Uiso 1 1 calc R . .
C44 C 0.5011(3) -0.0660(3) -0.2849(2) 0.0240(8) Uani 1 1 d . . .
H44 H 0.4442 -0.0880 -0.2348 0.029 Uiso 1 1 calc R . .
C48 C 0.6658(3) 0.0322(3) -0.3501(2) 0.0277(8) Uani 1 1 d . . .
H48 H 0.7225 0.0760 -0.3442 0.033 Uiso 1 1 calc R . .
O9 O 0.0454(3) 0.3589(3) 0.7267(2) 0.0431(8) Uani 1 1 d . . .
H9A H 0.0291 0.4099 0.7606 0.052 Uiso 1 1 calc R . .
C54 C 0.0571(6) 0.4270(6) 0.5811(4) 0.084(2) Uani 1 1 d . . .
H54A H -0.0036 0.3810 0.5816 0.126 Uiso 1 1 calc R . .
H54B H 0.1128 0.4270 0.5231 0.126 Uiso 1 1 calc R . .
H54C H 0.0211 0.4987 0.5950 0.126 Uiso 1 1 calc R . .
C53 C 0.1175(5) 0.3894(5) 0.6452(3) 0.0551(14) Uani 1 1 d . . .
H53A H 0.1733 0.3286 0.6211 0.066 Uiso 1 1 calc R . .
H53B H 0.1635 0.4455 0.6549 0.066 Uiso 1 1 calc R . .
H8O H 0.662(3) -0.085(4) 0.175(3) 0.066 Uiso 1 1 d D . .
H7O H 0.936(5) -0.2056(17) 0.257(4) 0.066 Uiso 1 1 d 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
Sm1 O4 2.381(2) 2_755 ?
Sm1 O6 2.389(2) 2_755 ?
Sm1 O5 2.423(2) . ?
Sm1 O8 2.436(2) . ?
Sm1 O1 2.468(2) . ?
Sm1 O7 2.505(3) . ?
Sm1 O3 2.512(3) . ?
Sm1 O2 2.519(3) . ?
Sm1 O4 2.591(2) . ?
Sm1 C1 2.857(4) . ?
Sm1 C17 2.910(3) . ?
Sm1 Sm1 4.0723(4) 2_755 ?
O2 C1 1.263(4) . ?
O5 C33 1.254(4) . ?
O8 C51 1.443(4) . ?
O8 H8O 0.856(19) . ?
O4 C17 1.261(4) . ?
O4 Sm1 2.381(2) 2_755 ?
O3 C17 1.253(4) . ?
O7 C49 1.433(5) . ?
O7 H7O 0.85(2) . ?
O6 C33 1.267(4) . ?
O6 Sm1 2.389(2) 2_755 ?
O1 C1 1.257(4) . ?
N3 C42 1.327(4) . ?
N3 C40 1.375(4) . ?
N2 C26 1.330(5) . ?
N2 C24 1.370(5) . ?
C17 C18 1.499(5) . ?
C49 C50 1.507(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C33 C34 1.508(4) . ?
C27 C32 1.395(6) . ?
C27 C28 1.400(6) . ?
C27 C26 1.485(5) . ?
C20 C21 1.376(5) . ?
C20 C19 1.415(5) . ?
C20 H20 0.9500 . ?
C3 C4 1.412(6) . ?
C3 C8 1.424(6) . ?
C3 C2 1.437(5) . ?
C51 C52 1.522(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C45 C46 1.384(6) . ?
C45 C44 1.391(5) . ?
C45 H45 0.9500 . ?
C32 C31 1.389(6) . ?
C32 H32 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C47 C46 1.379(6) . ?
C47 C48 1.399(5) . ?
C47 H47 0.9500 . ?
C40 C39 1.413(5) . ?
C40 C35 1.418(5) . ?
C29 C28 1.389(6) . ?
C29 C30 1.390(7) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
C4 C5 1.376(6) . ?
C4 H4 0.9500 . ?
C9 C2 1.373(5) . ?
C9 C10 1.423(5) . ?
C9 H9 0.9500 . ?
C13 C14 1.389(7) . ?
C13 C12 1.390(6) . ?
C13 H13 0.9500 . ?
C12 C11 1.391(6) . ?
C12 H12 0.9500 . ?
C37 C36 1.369(5) . ?
C37 C38 1.415(5) . ?
C37 H37 0.9500 . ?
C46 H46 0.9500 . ?
C8 N1 1.365(6) . ?
C8 C7 1.414(6) . ?
C16 C15 1.387(7) . ?
C16 C11 1.401(6) . ?
C16 H16 0.9500 . ?
C19 C24 1.419(5) . ?
C19 C18 1.420(5) . ?
C30 C31 1.381(7) . ?
C30 H30 0.9500 . ?
C5 C6 1.414(7) . ?
C5 H5 0.9500 . ?
C38 C39 1.372(5) . ?
C38 H38 0.9500 . ?
C26 C25 1.419(5) . ?
C15 C14 1.380(8) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C42 C41 1.411(5) . ?
C42 C43 1.491(5) . ?
C35 C36 1.420(5) . ?
C35 C34 1.435(5) . ?
C25 C18 1.360(5) . ?
C25 H25 0.9500 . ?
C34 C41 1.369(5) . ?
C31 H31 0.9500 . ?
C36 H36 0.9500 . ?
C21 C22 1.408(6) . ?
C21 H21 0.9500 . ?
C7 C6 1.367(7) . ?
C7 H7 0.9500 . ?
N1 C10 1.323(5) . ?
C6 H6 0.9500 . ?
C22 C23 1.363(6) . ?
C22 H22 0.9500 . ?
C1 C2 1.514(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C43 C48 1.383(5) . ?
C43 C44 1.396(5) . ?
C23 C24 1.415(5) . ?
C23 H23 0.9500 . ?
C11 C10 1.484(6) . ?
C41 H41 0.9500 . ?
C39 H39 0.9500 . ?
C44 H44 0.9500 . ?
C48 H48 0.9500 . ?
O9 C53 1.411(6) . ?
O9 H9A 0.8400 . ?
C54 C53 1.442(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sm1 O6 72.35(8) 2_755 2_755 ?
O4 Sm1 O5 74.28(8) 2_755 . ?
O6 Sm1 O5 135.43(8) 2_755 . ?
O4 Sm1 O8 143.27(8) 2_755 . ?
O6 Sm1 O8 144.22(8) 2_755 . ?
O5 Sm1 O8 72.43(8) . . ?
O4 Sm1 O1 76.93(9) 2_755 . ?
O6 Sm1 O1 127.57(9) 2_755 . ?
O5 Sm1 O1 70.44(8) . . ?
O8 Sm1 O1 77.70(9) . . ?
O4 Sm1 O7 140.98(8) 2_755 . ?
O6 Sm1 O7 72.02(9) 2_755 . ?
O5 Sm1 O7 144.51(9) . . ?
O8 Sm1 O7 74.33(9) . . ?
O1 Sm1 O7 113.92(9) . . ?
O4 Sm1 O3 120.63(8) 2_755 . ?
O6 Sm1 O3 83.07(9) 2_755 . ?
O5 Sm1 O3 89.36(9) . . ?
O8 Sm1 O3 74.16(9) . . ?
O1 Sm1 O3 149.29(9) . . ?
O7 Sm1 O3 69.79(9) . . ?
O4 Sm1 O2 85.74(8) 2_755 . ?
O6 Sm1 O2 83.73(8) 2_755 . ?
O5 Sm1 O2 122.23(8) . . ?
O8 Sm1 O2 99.14(9) . . ?
O1 Sm1 O2 52.23(8) . . ?
O7 Sm1 O2 75.06(9) . . ?
O3 Sm1 O2 144.74(9) . . ?
O4 Sm1 O4 70.10(9) 2_755 . ?
O6 Sm1 O4 72.09(8) 2_755 . ?
O5 Sm1 O4 69.28(8) . . ?
O8 Sm1 O4 111.05(8) . . ?
O1 Sm1 O4 133.20(8) . . ?
O7 Sm1 O4 112.64(9) . . ?
O3 Sm1 O4 50.91(8) . . ?
O2 Sm1 O4 149.81(8) . . ?
O4 Sm1 C1 80.01(9) 2_755 . ?
O6 Sm1 C1 106.09(10) 2_755 . ?
O5 Sm1 C1 96.20(9) . . ?
O8 Sm1 C1 88.54(9) . . ?
O1 Sm1 C1 26.01(9) . . ?
O7 Sm1 C1 95.02(10) . . ?
O3 Sm1 C1 159.33(9) . . ?
O2 Sm1 C1 26.23(9) . . ?
O4 Sm1 C1 149.24(9) . . ?
O4 Sm1 C17 95.73(9) 2_755 . ?
O6 Sm1 C17 78.12(9) 2_755 . ?
O5 Sm1 C17 76.71(9) . . ?
O8 Sm1 C17 91.37(9) . . ?
O1 Sm1 C17 147.12(9) . . ?
O7 Sm1 C17 92.10(10) . . ?
O3 Sm1 C17 25.37(9) . . ?
O2 Sm1 C17 160.37(9) . . ?
O4 Sm1 C17 25.67(9) . . ?
C1 Sm1 C17 172.57(10) . . ?
O4 Sm1 Sm1 36.74(6) 2_755 2_755 ?
O6 Sm1 Sm1 68.10(6) 2_755 2_755 ?
O5 Sm1 Sm1 67.45(6) . 2_755 ?
O8 Sm1 Sm1 134.20(6) . 2_755 ?
O1 Sm1 Sm1 107.66(6) . 2_755 ?
O7 Sm1 Sm1 134.36(7) . 2_755 ?
O3 Sm1 Sm1 84.07(6) . 2_755 ?
O2 Sm1 Sm1 120.43(6) . 2_755 ?
O4 Sm1 Sm1 33.35(5) . 2_755 ?
C1 Sm1 Sm1 116.44(7) . 2_755 ?
C17 Sm1 Sm1 59.00(7) . 2_755 ?
C1 O2 Sm1 92.0(2) . . ?
C33 O5 Sm1 137.9(2) . . ?
C51 O8 Sm1 131.3(2) . . ?
C51 O8 H8O 106(4) . . ?
Sm1 O8 H8O 121(4) . . ?
C17 O4 Sm1 158.4(2) . 2_755 ?
C17 O4 Sm1 91.5(2) . . ?
Sm1 O4 Sm1 109.90(9) 2_755 . ?
C17 O3 Sm1 95.4(2) . . ?
C49 O7 Sm1 125.5(2) . . ?
C49 O7 H7O 104(4) . . ?
Sm1 O7 H7O 127(4) . . ?
C33 O6 Sm1 138.5(2) . 2_755 ?
C1 O1 Sm1 94.6(2) . . ?
C42 N3 C40 118.2(3) . . ?
C26 N2 C24 118.0(3) . . ?
O3 C17 O4 121.6(3) . . ?
O3 C17 C18 119.8(3) . . ?
O4 C17 C18 118.5(3) . . ?
O3 C17 Sm1 59.22(18) . . ?
O4 C17 Sm1 62.86(18) . . ?
C18 C17 Sm1 169.2(2) . . ?
O7 C49 C50 109.0(4) . . ?
O7 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
O7 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O5 C33 O6 127.0(3) . . ?
O5 C33 C34 118.0(3) . . ?
O6 C33 C34 114.9(3) . . ?
C32 C27 C28 119.2(4) . . ?
C32 C27 C26 120.6(4) . . ?
C28 C27 C26 120.2(4) . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C4 C3 C8 118.8(4) . . ?
C4 C3 C2 124.9(4) . . ?
C8 C3 C2 116.3(4) . . ?
O8 C51 C52 112.0(3) . . ?
O8 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
O8 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C31 C32 C27 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C47 C48 119.9(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
N3 C40 C39 117.7(3) . . ?
N3 C40 C35 122.8(3) . . ?
C39 C40 C35 119.5(3) . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C2 C9 C10 121.5(4) . . ?
C2 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C47 C46 C45 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
N1 C8 C7 116.4(4) . . ?
N1 C8 C3 123.8(4) . . ?
C7 C8 C3 119.8(4) . . ?
C15 C16 C11 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C20 C19 C24 119.9(3) . . ?
C20 C19 C18 123.2(3) . . ?
C24 C19 C18 116.9(3) . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
N2 C26 C25 122.3(3) . . ?
N2 C26 C27 118.4(3) . . ?
C25 C26 C27 119.2(3) . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C42 C41 122.4(3) . . ?
N3 C42 C43 118.0(3) . . ?
C41 C42 C43 119.6(3) . . ?
C40 C35 C36 119.1(3) . . ?
C40 C35 C34 117.3(3) . . ?
C36 C35 C34 123.6(3) . . ?
C18 C25 C26 120.0(3) . . ?
C18 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C41 C34 C35 118.3(3) . . ?
C41 C34 C33 118.2(3) . . ?
C35 C34 C33 123.4(3) . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C10 N1 C8 118.9(4) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
O1 C1 O2 121.2(3) . . ?
O1 C1 C2 116.4(3) . . ?
O2 C1 C2 122.4(3) . . ?
O1 C1 Sm1 59.44(18) . . ?
O2 C1 Sm1 61.78(19) . . ?
C2 C1 Sm1 175.7(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C43 C44 120.4(3) . . ?
C48 C43 C42 119.1(3) . . ?
C44 C43 C42 120.5(3) . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C9 C2 C3 118.2(4) . . ?
C9 C2 C1 117.5(3) . . ?
C3 C2 C1 124.2(4) . . ?
N2 C24 C23 117.9(3) . . ?
N2 C24 C19 123.0(3) . . ?
C23 C24 C19 119.0(3) . . ?
C12 C11 C16 117.8(4) . . ?
C12 C11 C10 122.6(4) . . ?
C16 C11 C10 119.6(4) . . ?
N1 C10 C9 121.1(4) . . ?
N1 C10 C11 116.5(4) . . ?
C9 C10 C11 122.4(4) . . ?
C25 C18 C19 119.5(3) . . ?
C25 C18 C17 118.5(3) . . ?
C19 C18 C17 121.9(3) . . ?
C34 C41 C42 120.7(3) . . ?
C34 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C48 C47 119.8(4) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C53 O9 H9A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C53 C54 115.3(5) . . ?
O9 C53 H53A 108.4 . . ?
C54 C53 H53A 108.4 . . ?
O9 C53 H53B 108.4 . . ?
C54 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        73.54
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1027002'
_audit_update_record             
;
2014-09-30 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H48 Eu N3 O9'
_chemical_formula_sum            'C54 H48 Eu N3 O9'
_chemical_formula_weight         1034.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9567(5)
_cell_length_b                   12.8560(5)
_cell_length_c                   15.8977(6)
_cell_angle_alpha                87.548(3)
_cell_angle_beta                 74.215(4)
_cell_angle_gamma                83.653(3)
_cell_volume                     2336.95(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(15)
_cell_measurement_reflns_used    11943
_cell_measurement_theta_min      3.8630
_cell_measurement_theta_max      76.2410

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    10.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.00(15)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22888
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         76.34
_reflns_number_total             9668
_reflns_number_gt                8920
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0463P)²+11.8587P] 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         9668
_refine_ls_number_parameters     611
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.106
_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 0.59336(2) 0.52665(2) 0.375658(17) 0.01951(9) Uani 1 1 d . . .
O1 O 0.5545(4) 0.7142(3) 0.4183(2) 0.0348(9) Uani 1 1 d . . .
O2 O 0.4882(3) 0.6060(3) 0.5262(2) 0.0250(7) Uani 1 1 d . . .
O3 O 0.7342(3) 0.3723(3) 0.3292(3) 0.0355(9) Uani 1 1 d . . .
O4 O 0.6003(4) 0.4006(4) 0.2586(2) 0.0382(10) Uani 1 1 d . . .
O5 O 0.3902(3) 0.5434(3) 0.3891(2) 0.0283(8) Uani 1 1 d . . .
O6 O 0.2849(3) 0.5038(3) 0.5250(2) 0.0239(7) Uani 1 1 d . . .
O7 O 0.7731(3) 0.6042(3) 0.3102(2) 0.0274(8) Uani 1 1 d . . .
O8 O 0.5571(4) 0.6382(4) 0.2514(3) 0.0442(11) Uani 1 1 d . . .
N1 N 0.4796(4) 0.9482(4) 0.6746(3) 0.0290(9) Uani 1 1 d . . .
N2 N 0.8664(6) 0.0646(5) 0.1373(4) 0.0516(15) Uani 1 1 d . . .
N3 N -0.0193(3) 0.5825(3) 0.3595(3) 0.0224(8) Uani 1 1 d . . .
C1 C 0.5107(4) 0.6972(4) 0.4973(3) 0.0247(10) Uani 1 1 d . . .
C2 C 0.4904(4) 0.7835(4) 0.5618(3) 0.0252(10) Uani 1 1 d . . .
C3 C 0.4208(4) 0.8779(4) 0.5541(3) 0.0263(10) Uani 1 1 d . . .
C4 C 0.3548(5) 0.8947(4) 0.4924(4) 0.0293(11) Uani 1 1 d . . .
H4 H 0.3584 0.8419 0.4515 0.035 Uiso 1 1 calc R . .
C5 C 0.2855(5) 0.9874(5) 0.4914(4) 0.0362(13) Uani 1 1 d . . .
H5 H 0.2411 0.9984 0.4499 0.043 Uiso 1 1 calc R . .
C6 C 0.2803(5) 1.0657(5) 0.5517(4) 0.0368(13) Uani 1 1 d . . .
H6 H 0.2312 1.1290 0.5512 0.044 Uiso 1 1 calc R . .
C7 C 0.3448(5) 1.0522(4) 0.6111(4) 0.0333(12) Uani 1 1 d . . .
H7 H 0.3415 1.1067 0.6506 0.040 Uiso 1 1 calc R . .
C8 C 0.4163(4) 0.9580(4) 0.6143(3) 0.0268(10) Uani 1 1 d . . .
C9 C 0.5479(4) 0.7726(4) 0.6257(3) 0.0263(10) Uani 1 1 d . . .
H9 H 0.5905 0.7078 0.6337 0.032 Uiso 1 1 calc R . .
C10 C 0.5436(4) 0.8589(4) 0.6803(3) 0.0264(10) Uani 1 1 d . . .
C11 C 0.6174(5) 0.8501(5) 0.7422(4) 0.0317(12) Uani 1 1 d . . .
C12 C 0.6343(6) 0.7574(6) 0.7869(4) 0.0418(14) Uani 1 1 d . . .
H12 H 0.5942 0.6996 0.7809 0.050 Uiso 1 1 calc R . .
C13 C 0.7096(7) 0.7484(6) 0.8406(5) 0.056(2) Uani 1 1 d . . .
H13 H 0.7208 0.6846 0.8710 0.067 Uiso 1 1 calc R . .
C14 C 0.7680(7) 0.8323(7) 0.8496(5) 0.059(2) Uani 1 1 d . . .
H14 H 0.8192 0.8258 0.8863 0.071 Uiso 1 1 calc R . .
C15 C 0.7526(6) 0.9252(6) 0.8057(5) 0.0497(17) Uani 1 1 d . . .
H15 H 0.7936 0.9825 0.8117 0.060 Uiso 1 1 calc R . .
C16 C 0.6765(5) 0.9344(5) 0.7525(4) 0.0394(14) Uani 1 1 d . . .
H16 H 0.6648 0.9988 0.7230 0.047 Uiso 1 1 calc R . .
C17 C 0.6886(5) 0.3465(5) 0.2722(3) 0.0309(12) Uani 1 1 d . . .
C18 C 0.7432(5) 0.2475(5) 0.2228(4) 0.0357(13) Uani 1 1 d . . .
C19 C 0.7321(6) 0.2240(6) 0.1386(4) 0.0426(14) Uani 1 1 d U . .
C20 C 0.6641(7) 0.2871(6) 0.0920(4) 0.0492(16) Uani 1 1 d U . .
H20 H 0.6197 0.3493 0.1176 0.059 Uiso 1 1 calc R . .
C21 C 0.6613(9) 0.2597(7) 0.0105(5) 0.065(2) Uani 1 1 d U . .
H21 H 0.6140 0.3022 -0.0195 0.078 Uiso 1 1 calc R . .
C22 C 0.7282(11) 0.1687(8) -0.0293(5) 0.083(3) Uani 1 1 d U . .
H22 H 0.7260 0.1505 -0.0861 0.099 Uiso 1 1 calc R . .
C23 C 0.7960(10) 0.1068(7) 0.0131(5) 0.076(3) Uani 1 1 d U . .
H23 H 0.8419 0.0465 -0.0147 0.091 Uiso 1 1 calc R . .
C24 C 0.7984(7) 0.1316(6) 0.0981(5) 0.0531(17) Uani 1 1 d U . .
C25 C 0.8130(5) 0.1775(5) 0.2604(4) 0.0364(13) Uani 1 1 d . . .
H25 H 0.8213 0.1917 0.3164 0.044 Uiso 1 1 calc R . .
C26 C 0.8722(6) 0.0853(5) 0.2167(4) 0.0400(14) Uani 1 1 d . . .
C27 C 0.9450(6) 0.0078(5) 0.2575(5) 0.0435(15) Uani 1 1 d . . .
C28 C 0.9657(6) 0.0240(6) 0.3370(5) 0.0479(16) Uani 1 1 d . . .
H28 H 0.9332 0.0870 0.3674 0.057 Uiso 1 1 calc R . .
C29 C 1.0335(7) -0.0506(7) 0.3735(6) 0.059(2) Uani 1 1 d . . .
H29 H 1.0467 -0.0383 0.4284 0.071 Uiso 1 1 calc R . .
C30 C 1.0817(7) -0.1431(7) 0.3293(7) 0.065(2) Uani 1 1 d . . .
H30 H 1.1287 -0.1939 0.3532 0.078 Uiso 1 1 calc R . .
C31 C 1.0601(8) -0.1599(7) 0.2500(7) 0.069(2) Uani 1 1 d . . .
H31 H 1.0916 -0.2233 0.2200 0.082 Uiso 1 1 calc R . .
C32 C 0.9936(7) -0.0858(6) 0.2138(6) 0.0572(19) Uani 1 1 d . . .
H32 H 0.9807 -0.0983 0.1589 0.069 Uiso 1 1 calc R . .
C33 C 0.2959(4) 0.5347(4) 0.4473(3) 0.0244(10) Uani 1 1 d . . .
C34 C 0.1854(4) 0.5595(4) 0.4181(3) 0.0220(9) Uani 1 1 d . . .
C35 C 0.0811(4) 0.6150(4) 0.4703(3) 0.0220(9) Uani 1 1 d . . .
C36 C 0.0738(4) 0.6630(4) 0.5502(3) 0.0269(10) Uani 1 1 d . . .
H36 H 0.1399 0.6568 0.5730 0.032 Uiso 1 1 calc R . .
C37 C -0.0283(5) 0.7184(4) 0.5949(4) 0.0296(11) Uani 1 1 d . . .
H37 H -0.0325 0.7507 0.6485 0.035 Uiso 1 1 calc R . .
C38 C -0.1271(4) 0.7278(4) 0.5617(3) 0.0274(11) Uani 1 1 d . . .
H38 H -0.1972 0.7668 0.5929 0.033 Uiso 1 1 calc R . .
C39 C -0.1229(4) 0.6815(4) 0.4853(3) 0.0248(10) Uani 1 1 d . . .
H39 H -0.1903 0.6880 0.4639 0.030 Uiso 1 1 calc R . .
C40 C -0.0192(4) 0.6239(4) 0.4375(3) 0.0230(10) Uani 1 1 d . . .
C41 C 0.1850(4) 0.5249(4) 0.3377(3) 0.0226(10) Uani 1 1 d . . .
H41 H 0.2550 0.4928 0.3000 0.027 Uiso 1 1 calc R . .
C42 C 0.0798(4) 0.5368(4) 0.3105(3) 0.0250(10) Uani 1 1 d . . .
C43 C 0.0817(4) 0.4981(5) 0.2235(3) 0.0282(11) Uani 1 1 d . . .
C44 C 0.1652(5) 0.5283(5) 0.1493(4) 0.0360(13) Uani 1 1 d . . .
H44 H 0.2226 0.5712 0.1548 0.043 Uiso 1 1 calc R . .
C45 C 0.1645(6) 0.4955(6) 0.0668(4) 0.0446(15) Uani 1 1 d . . .
H45 H 0.2198 0.5180 0.0161 0.054 Uiso 1 1 calc R . .
C46 C 0.0838(6) 0.4307(6) 0.0588(4) 0.0485(17) Uani 1 1 d . . .
H46 H 0.0844 0.4074 0.0028 0.058 Uiso 1 1 calc R . .
C47 C 0.0022(5) 0.3996(5) 0.1323(4) 0.0391(14) Uani 1 1 d . . .
H47 H -0.0530 0.3546 0.1262 0.047 Uiso 1 1 calc R . .
C48 C -0.0010(5) 0.4329(5) 0.2149(4) 0.0307(11) Uani 1 1 d . . .
H48 H -0.0584 0.4118 0.2649 0.037 Uiso 1 1 calc R . .
O9 O 0.4526(5) 1.1399(5) 0.7737(3) 0.0629(15) Uani 1 1 d . . .
H9A H 0.4763 1.0878 0.7410 0.076 Uiso 1 1 calc R . .
C49 C 0.7958(5) 0.7007(5) 0.2619(4) 0.0357(12) Uani 1 1 d . . .
H49A H 0.8478 0.7380 0.2864 0.043 Uiso 1 1 calc R . .
H49B H 0.7213 0.7459 0.2692 0.043 Uiso 1 1 calc R . .
C50 C 0.8519(6) 0.6833(6) 0.1658(4) 0.0471(16) Uani 1 1 d . . .
H50A H 0.9282 0.6424 0.1580 0.071 Uiso 1 1 calc R . .
H50B H 0.8624 0.7510 0.1356 0.071 Uiso 1 1 calc R . .
H50C H 0.8017 0.6450 0.1415 0.071 Uiso 1 1 calc R . .
C51 C 0.4872(6) 0.6191(7) 0.1961(4) 0.0512(18) Uani 1 1 d U . .
H51A H 0.4346 0.6828 0.1913 0.061 Uiso 1 1 calc R . .
H51B H 0.4385 0.5620 0.2212 0.061 Uiso 1 1 calc R . .
C53 C 0.3841(9) 1.1083(9) 0.8540(7) 0.079(3) Uani 1 1 d U . .
H53A H 0.3404 1.0512 0.8436 0.095 Uiso 1 1 calc R . .
H53B H 0.3258 1.1677 0.8783 0.095 Uiso 1 1 calc R . .
C52 C 0.5640(12) 0.5889(10) 0.1073(7) 0.104(4) Uani 1 1 d U . .
H52A H 0.5815 0.6521 0.0715 0.156 Uiso 1 1 calc R . .
H52B H 0.5237 0.5444 0.0791 0.156 Uiso 1 1 calc R . .
H52C H 0.6370 0.5504 0.1131 0.156 Uiso 1 1 calc R . .
C54 C 0.4416(12) 1.0733(13) 0.9180(8) 0.128(6) Uani 1 1 d U . .
H54A H 0.4627 0.9975 0.9132 0.192 Uiso 1 1 calc R . .
H54B H 0.3897 1.0895 0.9762 0.192 Uiso 1 1 calc R . .
H54C H 0.5126 1.1087 0.9092 0.192 Uiso 1 1 calc R . .
HO7 H 0.814(9) 0.592(8) 0.330(7) 0.154 Uiso 1 1 d . . .
HO8 H 0.5474 0.7078 0.2562 0.154 Uiso 1 1 d 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
Eu1 O5 2.366(3) . ?
Eu1 O2 2.368(4) 2_666 ?
Eu1 O6 2.416(3) 2_666 ?
Eu1 O7 2.421(4) . ?
Eu1 O3 2.456(4) . ?
Eu1 O1 2.492(4) . ?
Eu1 O4 2.498(4) . ?
Eu1 O8 2.496(4) . ?
Eu1 O2 2.576(3) . ?
Eu1 C17 2.844(5) . ?
Eu1 C1 2.893(5) . ?
Eu1 Eu1 4.0482(6) 2_666 ?
O1 C1 1.242(6) . ?
O2 C1 1.270(6) . ?
O2 Eu1 2.368(4) 2_666 ?
O3 C17 1.250(7) . ?
O4 C17 1.263(7) . ?
O5 C33 1.262(6) . ?
O6 C33 1.258(6) . ?
O6 Eu1 2.416(3) 2_666 ?
O7 C49 1.444(7) . ?
O8 C51 1.413(7) . ?
N1 C10 1.322(7) . ?
N1 C8 1.366(7) . ?
N2 C26 1.324(9) . ?
N2 C24 1.365(10) . ?
N3 C42 1.319(6) . ?
N3 C40 1.370(6) . ?
C1 C2 1.498(7) . ?
C2 C9 1.368(7) . ?
C2 C3 1.414(7) . ?
C3 C4 1.412(7) . ?
C3 C8 1.423(7) . ?
C4 C5 1.377(8) . ?
C5 C6 1.405(9) . ?
C6 C7 1.368(9) . ?
C7 C8 1.410(7) . ?
C9 C10 1.425(7) . ?
C10 C11 1.483(7) . ?
C11 C12 1.385(9) . ?
C11 C16 1.397(9) . ?
C12 C13 1.393(9) . ?
C13 C14 1.379(12) . ?
C14 C15 1.377(12) . ?
C15 C16 1.394(9) . ?
C17 C18 1.512(8) . ?
C18 C25 1.386(9) . ?
C18 C19 1.428(8) . ?
C19 C20 1.414(10) . ?
C19 C24 1.427(10) . ?
C20 C21 1.367(9) . ?
C21 C22 1.411(13) . ?
C22 C23 1.362(14) . ?
C23 C24 1.409(10) . ?
C25 C26 1.416(9) . ?
C26 C27 1.493(10) . ?
C27 C28 1.381(10) . ?
C27 C32 1.401(10) . ?
C28 C29 1.397(11) . ?
C29 C30 1.392(12) . ?
C30 C31 1.383(14) . ?
C31 C32 1.381(12) . ?
C33 C34 1.513(6) . ?
C34 C41 1.373(7) . ?
C34 C35 1.430(7) . ?
C35 C36 1.413(7) . ?
C35 C40 1.424(7) . ?
C36 C37 1.373(7) . ?
C37 C38 1.411(7) . ?
C38 C39 1.361(7) . ?
C39 C40 1.413(7) . ?
C41 C42 1.428(6) . ?
C42 C43 1.483(7) . ?
C43 C44 1.395(8) . ?
C43 C48 1.402(8) . ?
C44 C45 1.397(8) . ?
C45 C46 1.376(11) . ?
C46 C47 1.379(10) . ?
C47 C48 1.388(7) . ?
O9 C53 1.388(11) . ?
C49 C50 1.507(8) . ?
C51 C52 1.501(13) . ?
C53 C54 1.409(14) . ?

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
O5 Eu1 O2 72.54(12) . 2_666 ?
O5 Eu1 O6 135.69(12) . 2_666 ?
O2 Eu1 O6 74.40(12) 2_666 2_666 ?
O5 Eu1 O7 143.97(12) . . ?
O2 Eu1 O7 143.36(12) 2_666 . ?
O6 Eu1 O7 72.50(12) 2_666 . ?
O5 Eu1 O3 127.57(13) . . ?
O2 Eu1 O3 76.89(13) 2_666 . ?
O6 Eu1 O3 70.50(12) 2_666 . ?
O7 Eu1 O3 77.63(13) . . ?
O5 Eu1 O1 83.30(14) . . ?
O2 Eu1 O1 120.99(12) 2_666 . ?
O6 Eu1 O1 89.26(13) 2_666 . ?
O7 Eu1 O1 73.95(13) . . ?
O3 Eu1 O1 149.04(14) . . ?
O5 Eu1 O4 83.27(13) . . ?
O2 Eu1 O4 85.23(13) 2_666 . ?
O6 Eu1 O4 122.34(13) 2_666 . ?
O7 Eu1 O4 99.46(14) . . ?
O3 Eu1 O4 52.34(13) . . ?
O1 Eu1 O4 144.84(14) . . ?
O5 Eu1 O8 72.08(14) . . ?
O2 Eu1 O8 141.08(13) 2_666 . ?
O6 Eu1 O8 144.33(13) 2_666 . ?
O7 Eu1 O8 74.00(13) . . ?
O3 Eu1 O8 113.56(16) . . ?
O1 Eu1 O8 69.90(15) . . ?
O4 Eu1 O8 75.07(16) . . ?
O5 Eu1 O2 72.25(12) . . ?
O2 Eu1 O2 70.14(14) 2_666 . ?
O6 Eu1 O2 69.27(11) 2_666 . ?
O7 Eu1 O2 111.24(12) . . ?
O3 Eu1 O2 133.20(13) . . ?
O1 Eu1 O2 51.21(12) . . ?
O4 Eu1 O2 149.30(13) . . ?
O8 Eu1 O2 113.00(14) . . ?
O5 Eu1 C17 105.96(15) . . ?
O2 Eu1 C17 79.80(14) 2_666 . ?
O6 Eu1 C17 96.22(14) 2_666 . ?
O7 Eu1 C17 88.54(14) . . ?
O3 Eu1 C17 25.99(15) . . ?
O1 Eu1 C17 159.19(15) . . ?
O4 Eu1 C17 26.35(15) . . ?
O8 Eu1 C17 94.83(17) . . ?
O2 Eu1 C17 149.07(14) . . ?
O5 Eu1 C1 78.40(13) . . ?
O2 Eu1 C1 96.15(14) 2_666 . ?
O6 Eu1 C1 76.69(13) 2_666 . ?
O7 Eu1 C1 91.19(14) . . ?
O3 Eu1 C1 147.15(13) . . ?
O1 Eu1 C1 25.30(14) . . ?
O4 Eu1 C1 160.24(14) . . ?
O8 Eu1 C1 92.17(16) . . ?
O2 Eu1 C1 26.04(13) . . ?
C17 Eu1 C1 172.63(15) . . ?
O5 Eu1 Eu1 68.31(9) . 2_666 ?
O2 Eu1 Eu1 36.76(8) 2_666 2_666 ?
O6 Eu1 Eu1 67.51(8) 2_666 2_666 ?
O7 Eu1 Eu1 134.42(9) . 2_666 ?
O3 Eu1 Eu1 107.64(10) . 2_666 ?
O1 Eu1 Eu1 84.41(9) . 2_666 ?
O4 Eu1 Eu1 119.90(10) . 2_666 ?
O8 Eu1 Eu1 134.73(11) . 2_666 ?
O2 Eu1 Eu1 33.38(8) . 2_666 ?
C17 Eu1 Eu1 116.25(12) . 2_666 ?
C1 Eu1 Eu1 59.40(10) . 2_666 ?
C1 O1 Eu1 95.7(3) . . ?
C1 O2 Eu1 158.9(3) . 2_666 ?
C1 O2 Eu1 91.0(3) . . ?
Eu1 O2 Eu1 109.86(14) 2_666 . ?
C17 O3 Eu1 94.6(3) . . ?
C17 O4 Eu1 92.3(3) . . ?
C33 O5 Eu1 138.8(3) . . ?
C33 O6 Eu1 137.5(3) . 2_666 ?
C49 O7 Eu1 131.8(3) . . ?
C51 O8 Eu1 127.5(4) . . ?
C10 N1 C8 119.0(5) . . ?
C26 N2 C24 119.3(6) . . ?
C42 N3 C40 118.4(4) . . ?
O1 C1 O2 121.5(5) . . ?
O1 C1 C2 120.1(5) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 Eu1 59.0(3) . . ?
O2 C1 Eu1 62.9(3) . . ?
C2 C1 Eu1 169.5(3) . . ?
C9 C2 C3 119.8(5) . . ?
C9 C2 C1 118.4(5) . . ?
C3 C2 C1 121.7(5) . . ?
C4 C3 C2 123.7(5) . . ?
C4 C3 C8 119.6(5) . . ?
C2 C3 C8 116.7(5) . . ?
C5 C4 C3 120.1(5) . . ?
C4 C5 C6 120.1(5) . . ?
C7 C6 C5 120.9(5) . . ?
C6 C7 C8 120.5(5) . . ?
N1 C8 C7 118.5(5) . . ?
N1 C8 C3 122.8(5) . . ?
C7 C8 C3 118.7(5) . . ?
C2 C9 C10 119.8(5) . . ?
N1 C10 C9 121.7(5) . . ?
N1 C10 C11 119.0(5) . . ?
C9 C10 C11 119.2(5) . . ?
C12 C11 C16 118.7(6) . . ?
C12 C11 C10 121.2(6) . . ?
C16 C11 C10 120.0(6) . . ?
C11 C12 C13 120.5(7) . . ?
C14 C13 C12 120.0(7) . . ?
C15 C14 C13 120.6(7) . . ?
C14 C15 C16 119.5(7) . . ?
C15 C16 C11 120.7(7) . . ?
O3 C17 O4 120.8(5) . . ?
O3 C17 C18 116.6(5) . . ?
O4 C17 C18 122.6(5) . . ?
O3 C17 Eu1 59.4(3) . . ?
O4 C17 Eu1 61.4(3) . . ?
C18 C17 Eu1 175.6(4) . . ?
C25 C18 C19 118.2(6) . . ?
C25 C18 C17 117.4(5) . . ?
C19 C18 C17 124.4(6) . . ?
C20 C19 C24 118.3(6) . . ?
C20 C19 C18 124.9(6) . . ?
C24 C19 C18 116.8(6) . . ?
C21 C20 C19 120.8(7) . . ?
C20 C21 C22 120.4(8) . . ?
C23 C22 C21 120.4(7) . . ?
C22 C23 C24 120.5(8) . . ?
N2 C24 C23 117.2(7) . . ?
N2 C24 C19 123.2(6) . . ?
C23 C24 C19 119.6(8) . . ?
C18 C25 C26 121.2(6) . . ?
N2 C26 C25 121.2(6) . . ?
N2 C26 C27 117.0(6) . . ?
C25 C26 C27 121.8(6) . . ?
C28 C27 C32 118.4(7) . . ?
C28 C27 C26 122.7(6) . . ?
C32 C27 C26 118.8(7) . . ?
C27 C28 C29 121.2(7) . . ?
C30 C29 C28 119.8(8) . . ?
C31 C30 C29 119.1(8) . . ?
C32 C31 C30 121.0(8) . . ?
C31 C32 C27 120.5(9) . . ?
O6 C33 O5 126.9(4) . . ?
O6 C33 C34 117.4(4) . . ?
O5 C33 C34 115.6(4) . . ?
C41 C34 C35 118.4(4) . . ?
C41 C34 C33 118.0(4) . . ?
C35 C34 C33 123.6(4) . . ?
C36 C35 C40 119.1(4) . . ?
C36 C35 C34 123.7(4) . . ?
C40 C35 C34 117.1(4) . . ?
C37 C36 C35 120.3(5) . . ?
C36 C37 C38 120.3(5) . . ?
C39 C38 C37 120.6(5) . . ?
C38 C39 C40 120.5(5) . . ?
N3 C40 C39 117.7(4) . . ?
N3 C40 C35 123.2(4) . . ?
C39 C40 C35 119.1(5) . . ?
C34 C41 C42 120.4(4) . . ?
N3 C42 C41 122.3(4) . . ?
N3 C42 C43 118.4(4) . . ?
C41 C42 C43 119.3(4) . . ?
C44 C43 C48 119.6(5) . . ?
C44 C43 C42 119.7(5) . . ?
C48 C43 C42 120.7(5) . . ?
C43 C44 C45 120.0(6) . . ?
C46 C45 C44 120.1(6) . . ?
C45 C46 C47 120.0(6) . . ?
C46 C47 C48 121.2(6) . . ?
C47 C48 C43 119.1(6) . . ?
O7 C49 C50 112.6(5) . . ?
O8 C51 C52 109.6(8) . . ?
O9 C53 C54 117.3(9) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        76.34
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.111
