# Electronic Supplementary Material (ESI) for RSC Advances.
# 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/. 
# 
# 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_140126a
_database_code_depnum_ccdc_archive 'CCDC 1023816'
_audit_update_record             
;
2014-09-11 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3.29 H3.81 N0.13 O0.97 Pr0.06'
_chemical_formula_weight         69.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Pr Pr -2.4164 10.2820 '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                   12.9555(12)
_cell_length_b                   14.4344(13)
_cell_length_c                   15.077(2)
_cell_angle_alpha                84.255(9)
_cell_angle_beta                 73.642(10)
_cell_angle_gamma                89.269(7)
_cell_volume                     2691.4(5)
_cell_formula_units_Z            31
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1284
_cell_measurement_theta_min      4.1310
_cell_measurement_theta_max      60.0630

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    7.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2371
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9359
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2710
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         66.05
_reflns_number_total             9359
_reflns_number_gt                3778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.2000P)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         9359
_refine_ls_number_parameters     632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2628
_refine_ls_R_factor_gt           0.1423
_refine_ls_wR_factor_ref         0.4404
_refine_ls_wR_factor_gt          0.3553
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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 0.63347(10) 0.42141(9) 0.47255(10) 0.0694(5) Uani 1 1 d . . .
N1 N 0.8065(16) 0.5220(15) 0.4769(18) 0.093(6) Uani 1 1 d . . .
N2 N 0.8181(18) 0.4105(18) 0.3365(18) 0.103(7) Uani 1 1 d . . .
O1 O 0.4506(12) 0.4609(12) 0.4241(13) 0.089(5) Uani 1 1 d . . .
O2 O 0.5718(14) 0.3727(13) 0.3424(13) 0.100(5) Uani 1 1 d . . .
O3 O 0.3348(19) 0.636(2) 0.1429(16) 0.136(8) Uani 1 1 d . . .
O4 O 0.2936(18) 0.5029(19) 0.0616(16) 0.141(8) Uani 1 1 d . . .
O5 O 0.338(2) 0.336(3) 0.0975(18) 0.155(9) Uani 1 1 d . . .
O6 O 0.4885(15) 0.3447(13) 0.5923(14) 0.104(6) Uani 1 1 d . . .
O7 O 0.3454(14) 0.4325(13) 0.6336(13) 0.109(6) Uani 1 1 d . . .
O8 O 0.086(2) 0.226(2) 0.898(2) 0.179(12) Uani 1 1 d . . .
O9 O 0.172(2) 0.084(2) 0.919(2) 0.193(13) Uani 1 1 d . . .
O10 O 0.387(3) 0.046(2) 0.807(2) 0.191(13) Uani 1 1 d . . .
O11 O 0.7340(13) 0.3223(12) 0.5668(14) 0.098(5) Uani 1 1 d . . .
O12 O 0.6718(14) 0.2506(12) 0.4710(15) 0.103(6) Uani 1 1 d . . .
O13 O 0.913(2) 0.0660(16) 0.731(2) 0.148(9) Uani 1 1 d . . .
O14 O 0.851(2) -0.0925(17) 0.681(2) 0.158(10) Uani 1 1 d . . .
O15 O 0.728(2) -0.0934(16) 0.562(2) 0.155(9) Uani 1 1 d . . .
C1 C 0.494(2) 0.421(2) 0.351(2) 0.101(8) Uani 1 1 d . . .
C2 C 0.441(2) 0.448(3) 0.276(2) 0.115(10) Uani 1 1 d . . .
C3 C 0.414(2) 0.536(3) 0.248(2) 0.114(10) Uani 1 1 d . . .
H3 H 0.4267 0.5863 0.2780 0.136 Uiso 1 1 calc R . .
C4 C 0.366(3) 0.549(4) 0.177(3) 0.134(12) Uani 1 1 d . . .
C5 C 0.345(3) 0.476(4) 0.132(3) 0.133(13) Uani 1 1 d . . .
C6 C 0.373(3) 0.388(4) 0.159(3) 0.133(12) Uani 1 1 d . . .
C7 C 0.421(3) 0.361(3) 0.227(2) 0.125(11) Uani 1 1 d . . .
H7 H 0.4389 0.3001 0.2424 0.150 Uiso 1 1 calc R . .
C8 C 0.381(3) 0.714(3) 0.169(3) 0.140(13) Uani 1 1 d . . .
H8A H 0.4586 0.7109 0.1469 0.169 Uiso 1 1 calc R . .
H8B H 0.3611 0.7107 0.2365 0.169 Uiso 1 1 calc R . .
C9 C 0.344(3) 0.806(3) 0.131(3) 0.182(18) Uani 1 1 d . . .
H9A H 0.3780 0.8568 0.1485 0.273 Uiso 1 1 calc R . .
H9B H 0.2670 0.8104 0.1549 0.273 Uiso 1 1 calc R . .
H9C H 0.3625 0.8091 0.0640 0.273 Uiso 1 1 calc R . .
C10 C 0.355(3) 0.506(3) -0.034(2) 0.145(13) Uani 1 1 d . . .
H10A H 0.4095 0.4586 -0.0403 0.174 Uiso 1 1 calc R . .
H10B H 0.3922 0.5664 -0.0522 0.174 Uiso 1 1 calc R . .
C11 C 0.285(3) 0.492(3) -0.097(3) 0.171(17) Uani 1 1 d . . .
H11A H 0.2494 0.5493 -0.1081 0.257 Uiso 1 1 calc R . .
H11B H 0.2322 0.4442 -0.0685 0.257 Uiso 1 1 calc R . .
H11C H 0.3291 0.4744 -0.1555 0.257 Uiso 1 1 calc R . .
C12 C 0.366(3) 0.241(3) 0.119(3) 0.149(14) Uani 1 1 d . . .
H12A H 0.3327 0.2220 0.1838 0.179 Uiso 1 1 calc R . .
H12B H 0.4431 0.2370 0.1066 0.179 Uiso 1 1 calc R . .
C13 C 0.327(4) 0.177(3) 0.059(3) 0.20(2) Uani 1 1 d . . .
H13A H 0.3725 0.1858 -0.0039 0.298 Uiso 1 1 calc R . .
H13B H 0.2542 0.1922 0.0594 0.298 Uiso 1 1 calc R . .
H13C H 0.3295 0.1136 0.0834 0.298 Uiso 1 1 calc R . .
C14 C 0.398(3) 0.363(2) 0.640(2) 0.119(11) Uani 1 1 d . . .
C15 C 0.344(3) 0.286(3) 0.712(3) 0.148(14) Uani 1 1 d . . .
C16 C 0.242(3) 0.299(3) 0.767(3) 0.154(15) Uani 1 1 d . . .
H16 H 0.2069 0.3547 0.7600 0.184 Uiso 1 1 calc R . .
C17 C 0.190(4) 0.229(3) 0.834(3) 0.170(17) Uani 1 1 d . . .
C18 C 0.240(4) 0.146(4) 0.846(4) 0.178(19) Uani 1 1 d . . .
C19 C 0.343(4) 0.134(3) 0.790(4) 0.175(18) Uani 1 1 d . . .
C20 C 0.395(3) 0.203(3) 0.723(3) 0.157(16) Uani 1 1 d . . .
H20 H 0.4649 0.1941 0.6867 0.188 Uiso 1 1 calc R . .
C21 C 0.035(4) 0.314(3) 0.895(3) 0.180(19) Uani 1 1 d . . .
H21A H 0.0421 0.3376 0.8313 0.217 Uiso 1 1 calc R . .
H21B H 0.0691 0.3580 0.9228 0.217 Uiso 1 1 calc R . .
C22 C -0.085(3) 0.304(3) 0.949(3) 0.19(2) Uani 1 1 d . . .
H22A H -0.1272 0.3049 0.9055 0.292 Uiso 1 1 calc R . .
H22B H -0.1055 0.3543 0.9866 0.292 Uiso 1 1 calc R . .
H22C H -0.0975 0.2457 0.9876 0.292 Uiso 1 1 calc R . .
C23 C 0.199(4) -0.012(3) 0.927(4) 0.20(2) Uani 1 1 d . . .
H23A H 0.2751 -0.0167 0.9228 0.238 Uiso 1 1 calc R . .
H23B H 0.1867 -0.0412 0.8758 0.238 Uiso 1 1 calc R . .
C24 C 0.133(4) -0.064(4) 1.019(4) 0.24(3) Uani 1 1 d . . .
H24A H 0.0699 -0.0902 1.0102 0.366 Uiso 1 1 calc R . .
H24B H 0.1134 -0.0207 1.0653 0.366 Uiso 1 1 calc R . .
H24C H 0.1760 -0.1121 1.0383 0.366 Uiso 1 1 calc R . .
C25 C 0.501(4) 0.035(3) 0.772(3) 0.183(19) Uani 1 1 d . . .
H25A H 0.5375 0.0939 0.7682 0.220 Uiso 1 1 calc R . .
H25B H 0.5178 0.0146 0.7102 0.220 Uiso 1 1 calc R . .
C26 C 0.539(4) -0.038(4) 0.838(4) 0.24(3) Uani 1 1 d . . .
H26A H 0.4778 -0.0744 0.8762 0.355 Uiso 1 1 calc R . .
H26B H 0.5720 -0.0073 0.8761 0.355 Uiso 1 1 calc R . .
H26C H 0.5894 -0.0787 0.8016 0.355 Uiso 1 1 calc R . .
C27 C 0.716(2) 0.250(2) 0.533(3) 0.113(10) Uani 1 1 d . . .
C28 C 0.753(3) 0.161(2) 0.573(3) 0.125(11) Uani 1 1 d . . .
C29 C 0.816(3) 0.160(2) 0.633(3) 0.129(11) Uani 1 1 d . . .
H29 H 0.8362 0.2159 0.6502 0.154 Uiso 1 1 calc R . .
C30 C 0.849(3) 0.076(3) 0.668(3) 0.140(13) Uani 1 1 d . . .
C31 C 0.818(3) -0.007(3) 0.644(3) 0.145(14) Uani 1 1 d . . .
C32 C 0.755(3) -0.005(3) 0.584(3) 0.145(14) Uani 1 1 d . . .
C33 C 0.722(3) 0.078(2) 0.548(3) 0.132(12) Uani 1 1 d . . .
H33 H 0.6792 0.0786 0.5077 0.158 Uiso 1 1 calc R . .
C34 C 0.977(3) 0.146(3) 0.732(3) 0.146(14) Uani 1 1 d . . .
H34A H 0.9930 0.1434 0.7909 0.175 Uiso 1 1 calc R . .
H34B H 0.9358 0.2017 0.7254 0.175 Uiso 1 1 calc R . .
C35 C 1.081(4) 0.151(3) 0.654(3) 0.181(17) Uani 1 1 d . . .
H35A H 1.1213 0.2057 0.6558 0.271 Uiso 1 1 calc R . .
H35B H 1.0651 0.1541 0.5949 0.271 Uiso 1 1 calc R . .
H35C H 1.1226 0.0967 0.6606 0.271 Uiso 1 1 calc R . .
C36 C 0.952(3) -0.118(3) 0.620(3) 0.160(16) Uani 1 1 d . . .
H36A H 0.9968 -0.0625 0.5971 0.192 Uiso 1 1 calc R . .
H36B H 0.9383 -0.1433 0.5671 0.192 Uiso 1 1 calc R . .
C38 C 0.647(3) -0.099(2) 0.515(3) 0.148(14) Uani 1 1 d . . .
H38A H 0.6701 -0.0627 0.4544 0.178 Uiso 1 1 calc R . .
H38B H 0.5807 -0.0724 0.5503 0.178 Uiso 1 1 calc R . .
C39 C 0.628(3) -0.200(2) 0.503(3) 0.182(18) Uani 1 1 d . . .
H39A H 0.6946 -0.2331 0.4925 0.272 Uiso 1 1 calc R . .
H39B H 0.6002 -0.2032 0.4502 0.272 Uiso 1 1 calc R . .
H39C H 0.5770 -0.2288 0.5576 0.272 Uiso 1 1 calc R . .
C40 C 0.803(2) 0.5738(19) 0.545(2) 0.099(8) Uani 1 1 d . . .
H40 H 0.7403 0.5717 0.5944 0.119 Uiso 1 1 calc R . .
C41 C 0.891(2) 0.634(2) 0.548(2) 0.107(9) Uani 1 1 d . . .
H41 H 0.8856 0.6684 0.5979 0.128 Uiso 1 1 calc R . .
C42 C 0.978(2) 0.638(2) 0.479(2) 0.105(9) Uani 1 1 d . . .
H42 H 1.0342 0.6779 0.4777 0.126 Uiso 1 1 calc R . .
C43 C 0.989(2) 0.583(2) 0.405(2) 0.100(8) Uani 1 1 d . . .
C44 C 0.898(2) 0.525(2) 0.407(2) 0.099(8) Uani 1 1 d . . .
C45 C 0.901(2) 0.468(2) 0.336(2) 0.102(8) Uani 1 1 d . . .
C46 C 1.001(2) 0.474(2) 0.259(2) 0.107(9) Uani 1 1 d . . .
C47 C 1.004(3) 0.406(2) 0.192(2) 0.115(10) Uani 1 1 d . . .
H47 H 1.0667 0.3998 0.1443 0.138 Uiso 1 1 calc R . .
C48 C 0.924(3) 0.356(2) 0.200(2) 0.114(10) Uani 1 1 d . . .
H48 H 0.9299 0.3166 0.1536 0.137 Uiso 1 1 calc R . .
C49 C 0.817(2) 0.352(2) 0.277(2) 0.103(9) Uani 1 1 d . . .
H49 H 0.7599 0.3125 0.2808 0.124 Uiso 1 1 calc R . .
C50 C 1.079(2) 0.580(2) 0.324(2) 0.109(9) Uani 1 1 d . . .
H50 H 1.1367 0.6194 0.3189 0.131 Uiso 1 1 calc R . .
C51 C 1.089(2) 0.529(2) 0.258(3) 0.111(9) Uani 1 1 d . . .
H51 H 1.1535 0.5284 0.2109 0.134 Uiso 1 1 calc R . .
C37 C 1.011(4) -0.189(3) 0.668(4) 0.20(2) Uani 1 1 d . . .
H37A H 1.0304 -0.1622 0.7170 0.307 Uiso 1 1 calc R . .
H37B H 1.0748 -0.2079 0.6239 0.307 Uiso 1 1 calc R . .
H37C H 0.9650 -0.2427 0.6941 0.307 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O6 2.40(2) . ?
Pr1 O1 2.455(18) 2_666 ?
Pr1 O2 2.480(18) . ?
Pr1 O7 2.485(17) 2_666 ?
Pr1 O12 2.510(17) . ?
Pr1 O11 2.520(16) . ?
Pr1 N2 2.69(2) . ?
Pr1 O1 2.706(15) . ?
Pr1 N1 2.71(2) . ?
Pr1 Pr1 4.044(2) 2_666 ?
N1 C40 1.32(3) . ?
N1 C44 1.34(3) . ?
N2 C49 1.29(3) . ?
N2 C45 1.36(3) . ?
O1 C1 1.27(3) . ?
O1 Pr1 2.455(18) 2_666 ?
O2 C1 1.21(3) . ?
O3 C4 1.41(4) . ?
O3 C8 1.42(4) . ?
O4 C10 1.43(4) . ?
O4 C5 1.43(4) . ?
O5 C6 1.42(4) . ?
O5 C12 1.43(4) . ?
O6 C14 1.23(3) . ?
O7 C14 1.22(3) . ?
O7 Pr1 2.485(17) 2_666 ?
O8 C17 1.42(5) . ?
O8 C21 1.43(5) . ?
O9 C23 1.42(5) . ?
O9 C18 1.44(5) . ?
O10 C19 1.42(5) . ?
O10 C25 1.43(4) . ?
O11 C27 1.25(3) . ?
O12 C27 1.23(4) . ?
O13 C30 1.42(4) . ?
O13 C34 1.43(4) . ?
O14 C31 1.42(4) . ?
O14 C36 1.43(4) . ?
O15 C32 1.42(4) . ?
O15 C38 1.43(4) . ?
C1 C2 1.50(4) . ?
C2 C3 1.38(4) . ?
C2 C7 1.57(4) . ?
C3 C4 1.38(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(5) . ?
C5 C6 1.37(5) . ?
C6 C7 1.37(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.53(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.53(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.54(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.50(4) . ?
C15 C16 1.38(5) . ?
C15 C20 1.38(5) . ?
C16 C17 1.38(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.38(5) . ?
C18 C19 1.38(6) . ?
C19 C20 1.38(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.53(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.53(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.54(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.50(4) . ?
C28 C29 1.38(4) . ?
C28 C33 1.38(4) . ?
C29 C30 1.38(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.38(5) . ?
C31 C32 1.37(5) . ?
C32 C33 1.38(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.52(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.52(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 C39 1.53(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.46(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.30(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.41(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.44(4) . ?
C43 C50 1.44(4) . ?
C44 C45 1.41(4) . ?
C45 C46 1.47(4) . ?
C46 C51 1.41(4) . ?
C46 C47 1.46(4) . ?
C47 C48 1.24(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.54(4) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.26(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Pr1 O1 73.1(6) . 2_666 ?
O6 Pr1 O2 94.9(6) . . ?
O1 Pr1 O2 126.0(5) 2_666 . ?
O6 Pr1 O7 135.4(6) . 2_666 ?
O1 Pr1 O7 76.4(6) 2_666 2_666 ?
O2 Pr1 O7 77.6(7) . 2_666 ?
O6 Pr1 O12 74.3(6) . . ?
O1 Pr1 O12 142.4(7) 2_666 . ?
O2 Pr1 O12 74.9(6) . . ?
O7 Pr1 O12 141.1(7) 2_666 . ?
O6 Pr1 O11 78.4(6) . . ?
O1 Pr1 O11 103.4(6) 2_666 . ?
O2 Pr1 O11 126.1(6) . . ?
O7 Pr1 O11 140.8(6) 2_666 . ?
O12 Pr1 O11 51.6(6) . . ?
O6 Pr1 N2 149.3(7) . . ?
O1 Pr1 N2 135.5(7) 2_666 . ?
O2 Pr1 N2 76.8(7) . . ?
O7 Pr1 N2 72.4(7) 2_666 . ?
O12 Pr1 N2 74.9(7) . . ?
O11 Pr1 N2 82.8(7) . . ?
O6 Pr1 O1 73.1(6) . . ?
O1 Pr1 O1 76.9(6) 2_666 . ?
O2 Pr1 O1 49.6(5) . . ?
O7 Pr1 O1 68.8(5) 2_666 . ?
O12 Pr1 O1 110.6(6) . . ?
O11 Pr1 O1 150.2(6) . . ?
N2 Pr1 O1 118.4(7) . . ?
O6 Pr1 N1 132.7(7) . . ?
O1 Pr1 N1 78.2(6) 2_666 . ?
O2 Pr1 N1 132.3(7) . . ?
O7 Pr1 N1 69.0(6) 2_666 . ?
O12 Pr1 N1 112.1(6) . . ?
O11 Pr1 N1 72.6(6) . . ?
N2 Pr1 N1 61.4(8) . . ?
O1 Pr1 N1 134.9(6) . . ?
O6 Pr1 Pr1 68.3(4) . 2_666 ?
O1 Pr1 Pr1 40.7(3) 2_666 2_666 ?
O2 Pr1 Pr1 85.6(4) . 2_666 ?
O7 Pr1 Pr1 67.4(4) 2_666 2_666 ?
O12 Pr1 Pr1 135.8(4) . 2_666 ?
O11 Pr1 Pr1 136.1(4) . 2_666 ?
N2 Pr1 Pr1 138.7(5) . 2_666 ?
O1 Pr1 Pr1 36.3(4) . 2_666 ?
N1 Pr1 Pr1 110.4(5) . 2_666 ?
C40 N1 C44 117(2) . . ?
C40 N1 Pr1 121.5(18) . . ?
C44 N1 Pr1 121.0(19) . . ?
C49 N2 C45 127(3) . . ?
C49 N2 Pr1 116(2) . . ?
C45 N2 Pr1 117(2) . . ?
C1 O1 Pr1 161.6(18) . 2_666 ?
C1 O1 Pr1 86.3(15) . . ?
Pr1 O1 Pr1 103.1(6) 2_666 . ?
C1 O2 Pr1 98.4(18) . . ?
C4 O3 C8 114(3) . . ?
C10 O4 C5 119(3) . . ?
C6 O5 C12 106(3) . . ?
C14 O6 Pr1 138.5(19) . . ?
C14 O7 Pr1 136(2) . 2_666 ?
C17 O8 C21 111(3) . . ?
C23 O9 C18 119(4) . . ?
C19 O10 C25 119(3) . . ?
C27 O11 Pr1 91.9(18) . . ?
C27 O12 Pr1 92.9(18) . . ?
C30 O13 C34 115(3) . . ?
C31 O14 C36 109(3) . . ?
C32 O15 C38 119(3) . . ?
O2 C1 O1 124(3) . . ?
O2 C1 C2 124(3) . . ?
O1 C1 C2 112(3) . . ?
C3 C2 C1 126(3) . . ?
C3 C2 C7 122(3) . . ?
C1 C2 C7 112(3) . . ?
C2 C3 C4 119(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 122(4) . . ?
C5 C4 O3 114(4) . . ?
C3 C4 O3 124(4) . . ?
C6 C5 C4 119(4) . . ?
C6 C5 O4 127(4) . . ?
C4 C5 O4 114(4) . . ?
C7 C6 C5 128(4) . . ?
C7 C6 O5 131(4) . . ?
C5 C6 O5 101(4) . . ?
C6 C7 C2 110(3) . . ?
C6 C7 H7 124.8 . . ?
C2 C7 H7 124.8 . . ?
O3 C8 C9 112(3) . . ?
O3 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
O3 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 112(3) . . ?
O4 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
O4 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 110(4) . . ?
O5 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
O5 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 C14 O6 129(3) . . ?
O7 C14 C15 116(3) . . ?
O6 C14 C15 115(3) . . ?
C16 C15 C20 120(4) . . ?
C16 C15 C14 119(3) . . ?
C20 C15 C14 121(4) . . ?
C15 C16 C17 120(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121(4) . . ?
C16 C17 O8 131(4) . . ?
C18 C17 O8 109(4) . . ?
C17 C18 C19 118(4) . . ?
C17 C18 O9 111(4) . . ?
C19 C18 O9 131(4) . . ?
C20 C19 C18 122(4) . . ?
C20 C19 O10 124(4) . . ?
C18 C19 O10 114(4) . . ?
C19 C20 C15 119(4) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
O8 C21 C22 110(4) . . ?
O8 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
O8 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 C24 112(4) . . ?
O9 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
O9 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O10 C25 C26 109(4) . . ?
O10 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
O10 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O12 C27 O11 123(3) . . ?
O12 C27 C28 121(3) . . ?
O11 C27 C28 116(3) . . ?
C29 C28 C33 121(3) . . ?
C29 C28 C27 121(3) . . ?
C33 C28 C27 118(3) . . ?
C28 C29 C30 120(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120(4) . . ?
C29 C30 O13 125(4) . . ?
C31 C30 O13 115(3) . . ?
C32 C31 C30 120(4) . . ?
C32 C31 O14 121(4) . . ?
C30 C31 O14 120(4) . . ?
C31 C32 C33 121(4) . . ?
C31 C32 O15 116(3) . . ?
C33 C32 O15 123(4) . . ?
C32 C33 C28 119(4) . . ?
C32 C33 H33 120.5 . . ?
C28 C33 H33 120.5 . . ?
O13 C34 C35 112(3) . . ?
O13 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
O13 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 C37 112(4) . . ?
O14 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
O14 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
O15 C38 C39 109(3) . . ?
O15 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
O15 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 C41 124(3) . . ?
N1 C40 H40 118.1 . . ?
C41 C40 H40 118.1 . . ?
C42 C41 C40 118(3) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
C41 C42 C43 121(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 118(3) . . ?
C42 C43 C50 127(3) . . ?
C44 C43 C50 115(3) . . ?
N1 C44 C45 116(3) . . ?
N1 C44 C43 122(3) . . ?
C45 C44 C43 122(3) . . ?
N2 C45 C44 124(3) . . ?
N2 C45 C46 121(3) . . ?
C44 C45 C46 116(3) . . ?
C51 C46 C47 123(3) . . ?
C51 C46 C45 122(3) . . ?
C47 C46 C45 113(3) . . ?
C48 C47 C46 120(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 127(3) . . ?
C47 C48 H48 116.3 . . ?
C49 C48 H48 116.3 . . ?
N2 C49 C48 111(3) . . ?
N2 C49 H49 124.5 . . ?
C48 C49 H49 124.5 . . ?
C51 C50 C43 127(3) . . ?
C51 C50 H50 116.3 . . ?
C43 C50 H50 116.3 . . ?
C50 C51 C46 118(3) . . ?
C50 C51 H51 121.1 . . ?
C46 C51 H51 121.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Pr1 N1 C40 -32(2) . . . . ?
O1 Pr1 N1 C40 21(2) 2_666 . . . ?
O2 Pr1 N1 C40 149.8(19) . . . . ?
O7 Pr1 N1 C40 101(2) 2_666 . . . ?
O12 Pr1 N1 C40 -121(2) . . . . ?
O11 Pr1 N1 C40 -87(2) . . . . ?
N2 Pr1 N1 C40 -178(2) . . . . ?
O1 Pr1 N1 C40 79(2) . . . . ?
Pr1 Pr1 N1 C40 47(2) 2_666 . . . ?
O6 Pr1 N1 C44 151.9(18) . . . . ?
O1 Pr1 N1 C44 -155(2) 2_666 . . . ?
O2 Pr1 N1 C44 -26(2) . . . . ?
O7 Pr1 N1 C44 -75(2) 2_666 . . . ?
O12 Pr1 N1 C44 63(2) . . . . ?
O11 Pr1 N1 C44 97(2) . . . . ?
N2 Pr1 N1 C44 5.8(18) . . . . ?
O1 Pr1 N1 C44 -97(2) . . . . ?
Pr1 Pr1 N1 C44 -129.4(19) 2_666 . . . ?
O6 Pr1 N2 C49 49(3) . . . . ?
O1 Pr1 N2 C49 -156.6(18) 2_666 . . . ?
O2 Pr1 N2 C49 -28(2) . . . . ?
O7 Pr1 N2 C49 -109(2) 2_666 . . . ?
O12 Pr1 N2 C49 50(2) . . . . ?
O11 Pr1 N2 C49 102(2) . . . . ?
O1 Pr1 N2 C49 -56(2) . . . . ?
N1 Pr1 N2 C49 176(2) . . . . ?
Pr1 Pr1 N2 C49 -95(2) 2_666 . . . ?
O6 Pr1 N2 C45 -132(2) . . . . ?
O1 Pr1 N2 C45 22(2) 2_666 . . . ?
O2 Pr1 N2 C45 151(2) . . . . ?
O7 Pr1 N2 C45 70(2) 2_666 . . . ?
O12 Pr1 N2 C45 -132(2) . . . . ?
O11 Pr1 N2 C45 -80(2) . . . . ?
O1 Pr1 N2 C45 122.8(19) . . . . ?
N1 Pr1 N2 C45 -5.4(19) . . . . ?
Pr1 Pr1 N2 C45 83(2) 2_666 . . . ?
O6 Pr1 O1 C1 -120.0(18) . . . . ?
O1 Pr1 O1 C1 164.0(19) 2_666 . . . ?
O2 Pr1 O1 C1 -7.8(17) . . . . ?
O7 Pr1 O1 C1 83.7(17) 2_666 . . . ?
O12 Pr1 O1 C1 -54.5(18) . . . . ?
O11 Pr1 O1 C1 -102(2) . . . . ?
N2 Pr1 O1 C1 29.0(19) . . . . ?
N1 Pr1 O1 C1 105.7(18) . . . . ?
Pr1 Pr1 O1 C1 164.0(19) 2_666 . . . ?
O6 Pr1 O1 Pr1 76.1(7) . . . 2_666 ?
O1 Pr1 O1 Pr1 0.0 2_666 . . 2_666 ?
O2 Pr1 O1 Pr1 -171.8(10) . . . 2_666 ?
O7 Pr1 O1 Pr1 -80.3(7) 2_666 . . 2_666 ?
O12 Pr1 O1 Pr1 141.5(7) . . . 2_666 ?
O11 Pr1 O1 Pr1 94.2(12) . . . 2_666 ?
N2 Pr1 O1 Pr1 -135.0(8) . . . 2_666 ?
N1 Pr1 O1 Pr1 -58.2(11) . . . 2_666 ?
O6 Pr1 O2 C1 71.1(19) . . . . ?
O1 Pr1 O2 C1 -2(2) 2_666 . . . ?
O7 Pr1 O2 C1 -64.4(19) 2_666 . . . ?
O12 Pr1 O2 C1 143(2) . . . . ?
O11 Pr1 O2 C1 150.4(18) . . . . ?
N2 Pr1 O2 C1 -139(2) . . . . ?
O1 Pr1 O2 C1 8.3(18) . . . . ?
N1 Pr1 O2 C1 -110.2(19) . . . . ?
Pr1 Pr1 O2 C1 3.5(19) 2_666 . . . ?
O1 Pr1 O6 C14 34(3) 2_666 . . . ?
O2 Pr1 O6 C14 -92(3) . . . . ?
O7 Pr1 O6 C14 -15(4) 2_666 . . . ?
O12 Pr1 O6 C14 -165(3) . . . . ?
O11 Pr1 O6 C14 142(3) . . . . ?
N2 Pr1 O6 C14 -165(3) . . . . ?
O1 Pr1 O6 C14 -47(3) . . . . ?
N1 Pr1 O6 C14 89(3) . . . . ?
Pr1 Pr1 O6 C14 -9(3) 2_666 . . . ?
O6 Pr1 O11 C27 76.4(19) . . . . ?
O1 Pr1 O11 C27 145.7(18) 2_666 . . . ?
O2 Pr1 O11 C27 -11(2) . . . . ?
O7 Pr1 O11 C27 -129.5(19) 2_666 . . . ?
O12 Pr1 O11 C27 -2.7(18) . . . . ?
N2 Pr1 O11 C27 -79.2(19) . . . . ?
O1 Pr1 O11 C27 59(2) . . . . ?
N1 Pr1 O11 C27 -141(2) . . . . ?
Pr1 Pr1 O11 C27 117.0(18) 2_666 . . . ?
O6 Pr1 O12 C27 -84.8(19) . . . . ?
O1 Pr1 O12 C27 -54(2) 2_666 . . . ?
O2 Pr1 O12 C27 176(2) . . . . ?
O7 Pr1 O12 C27 129.0(19) 2_666 . . . ?
O11 Pr1 O12 C27 2.8(18) . . . . ?
N2 Pr1 O12 C27 95(2) . . . . ?
O1 Pr1 O12 C27 -149.4(18) . . . . ?
N1 Pr1 O12 C27 46(2) . . . . ?
Pr1 Pr1 O12 C27 -117.5(18) 2_666 . . . ?
Pr1 O2 C1 O1 -16(3) . . . . ?
Pr1 O2 C1 C2 159(3) . . . . ?
Pr1 O1 C1 O2 136(4) 2_666 . . . ?
Pr1 O1 C1 O2 15(3) . . . . ?
Pr1 O1 C1 C2 -40(7) 2_666 . . . ?
Pr1 O1 C1 C2 -161(3) . . . . ?
O2 C1 C2 C3 -131(4) . . . . ?
O1 C1 C2 C3 45(4) . . . . ?
O2 C1 C2 C7 49(4) . . . . ?
O1 C1 C2 C7 -136(3) . . . . ?
C1 C2 C3 C4 180(3) . . . . ?
C7 C2 C3 C4 0(5) . . . . ?
C2 C3 C4 C5 1(5) . . . . ?
C2 C3 C4 O3 -180(3) . . . . ?
C8 O3 C4 C5 -164(3) . . . . ?
C8 O3 C4 C3 16(5) . . . . ?
C3 C4 C5 C6 -1(6) . . . . ?
O3 C4 C5 C6 180(3) . . . . ?
C3 C4 C5 O4 179(3) . . . . ?
O3 C4 C5 O4 -1(5) . . . . ?
C10 O4 C5 C6 -76(5) . . . . ?
C10 O4 C5 C4 105(4) . . . . ?
C4 C5 C6 C7 0(7) . . . . ?
O4 C5 C6 C7 -179(3) . . . . ?
C4 C5 C6 O5 -180(3) . . . . ?
O4 C5 C6 O5 1(5) . . . . ?
C12 O5 C6 C7 -1(5) . . . . ?
C12 O5 C6 C5 179(3) . . . . ?
C5 C6 C7 C2 1(6) . . . . ?
O5 C6 C7 C2 -179(3) . . . . ?
C3 C2 C7 C6 -1(4) . . . . ?
C1 C2 C7 C6 180(3) . . . . ?
C4 O3 C8 C9 -180(3) . . . . ?
C5 O4 C10 C11 154(4) . . . . ?
C6 O5 C12 C13 177(3) . . . . ?
Pr1 O7 C14 O6 3(6) 2_666 . . . ?
Pr1 O7 C14 C15 -173(2) 2_666 . . . ?
Pr1 O6 C14 O7 9(6) . . . . ?
Pr1 O6 C14 C15 -176(2) . . . . ?
O7 C14 C15 C16 -2(6) . . . . ?
O6 C14 C15 C16 -178(4) . . . . ?
O7 C14 C15 C20 178(4) . . . . ?
O6 C14 C15 C20 2(6) . . . . ?
C20 C15 C16 C17 0(7) . . . . ?
C14 C15 C16 C17 -180(4) . . . . ?
C15 C16 C17 C18 0(8) . . . . ?
C15 C16 C17 O8 -180(5) . . . . ?
C21 O8 C17 C16 -7(8) . . . . ?
C21 O8 C17 C18 174(5) . . . . ?
C16 C17 C18 C19 0(9) . . . . ?
O8 C17 C18 C19 180(5) . . . . ?
C16 C17 C18 O9 180(4) . . . . ?
O8 C17 C18 O9 -1(7) . . . . ?
C23 O9 C18 C17 166(5) . . . . ?
C23 O9 C18 C19 -15(9) . . . . ?
C17 C18 C19 C20 0(9) . . . . ?
O9 C18 C19 C20 -179(5) . . . . ?
C17 C18 C19 O10 -180(5) . . . . ?
O9 C18 C19 O10 1(9) . . . . ?
C25 O10 C19 C20 16(8) . . . . ?
C25 O10 C19 C18 -163(5) . . . . ?
C18 C19 C20 C15 -1(8) . . . . ?
O10 C19 C20 C15 179(4) . . . . ?
C16 C15 C20 C19 1(7) . . . . ?
C14 C15 C20 C19 -180(4) . . . . ?
C17 O8 C21 C22 168(4) . . . . ?
C18 O9 C23 C24 168(4) . . . . ?
C19 O10 C25 C26 150(5) . . . . ?
Pr1 O12 C27 O11 -5(3) . . . . ?
Pr1 O12 C27 C28 175(3) . . . . ?
Pr1 O11 C27 O12 5(3) . . . . ?
Pr1 O11 C27 C28 -175(3) . . . . ?
O12 C27 C28 C29 171(3) . . . . ?
O11 C27 C28 C29 -9(5) . . . . ?
O12 C27 C28 C33 -9(5) . . . . ?
O11 C27 C28 C33 171(3) . . . . ?
C33 C28 C29 C30 1(6) . . . . ?
C27 C28 C29 C30 -180(3) . . . . ?
C28 C29 C30 C31 0(6) . . . . ?
C28 C29 C30 O13 -179(4) . . . . ?
C34 O13 C30 C29 -23(6) . . . . ?
C34 O13 C30 C31 158(4) . . . . ?
C29 C30 C31 C32 0(7) . . . . ?
O13 C30 C31 C32 179(4) . . . . ?
C29 C30 C31 O14 -179(4) . . . . ?
O13 C30 C31 O14 0(6) . . . . ?
C36 O14 C31 C32 90(5) . . . . ?
C36 O14 C31 C30 -91(5) . . . . ?
C30 C31 C32 C33 0(7) . . . . ?
O14 C31 C32 C33 179(4) . . . . ?
C30 C31 C32 O15 180(4) . . . . ?
O14 C31 C32 O15 -1(6) . . . . ?
C38 O15 C32 C31 169(4) . . . . ?
C38 O15 C32 C33 -12(6) . . . . ?
C31 C32 C33 C28 0(6) . . . . ?
O15 C32 C33 C28 -180(4) . . . . ?
C29 C28 C33 C32 0(6) . . . . ?
C27 C28 C33 C32 180(4) . . . . ?
C30 O13 C34 C35 -82(4) . . . . ?
C31 O14 C36 C37 161(4) . . . . ?
C32 O15 C38 C39 -178(3) . . . . ?
C44 N1 C40 C41 0(4) . . . . ?
Pr1 N1 C40 C41 -176(2) . . . . ?
N1 C40 C41 C42 1(4) . . . . ?
C40 C41 C42 C43 -3(4) . . . . ?
C41 C42 C43 C44 3(4) . . . . ?
C41 C42 C43 C50 180(3) . . . . ?
C40 N1 C44 C45 178(2) . . . . ?
Pr1 N1 C44 C45 -6(3) . . . . ?
C40 N1 C44 C43 0(4) . . . . ?
Pr1 N1 C44 C43 176.4(19) . . . . ?
C42 C43 C44 N1 -2(4) . . . . ?
C50 C43 C44 N1 -179(3) . . . . ?
C42 C43 C44 C45 -180(3) . . . . ?
C50 C43 C44 C45 3(4) . . . . ?
C49 N2 C45 C44 -176(3) . . . . ?
Pr1 N2 C45 C44 6(4) . . . . ?
C49 N2 C45 C46 5(5) . . . . ?
Pr1 N2 C45 C46 -174(2) . . . . ?
N1 C44 C45 N2 0(4) . . . . ?
C43 C44 C45 N2 178(3) . . . . ?
N1 C44 C45 C46 179(2) . . . . ?
C43 C44 C45 C46 -3(4) . . . . ?
N2 C45 C46 C51 -177(3) . . . . ?
C44 C45 C46 C51 4(4) . . . . ?
N2 C45 C46 C47 -7(4) . . . . ?
C44 C45 C46 C47 174(3) . . . . ?
C51 C46 C47 C48 177(3) . . . . ?
C45 C46 C47 C48 6(5) . . . . ?
C46 C47 C48 C49 -4(6) . . . . ?
C45 N2 C49 C48 -2(4) . . . . ?
Pr1 N2 C49 C48 176.6(17) . . . . ?
C47 C48 C49 N2 1(5) . . . . ?
C42 C43 C50 C51 179(3) . . . . ?
C44 C43 C50 C51 -5(5) . . . . ?
C43 C50 C51 C46 5(5) . . . . ?
C47 C46 C51 C50 -174(3) . . . . ?
C45 C46 C51 C50 -5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.165
####################################################################### 
# 
# 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/. 
# 
# 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_131120d
_database_code_depnum_ccdc_archive 'CCDC 1023820'
_audit_update_record             
;
2014-09-11 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H118 Eu2 N4 O30'
_chemical_formula_weight         2183.92

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'
O O 0.0106 0.0060 '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'
Eu Eu -0.1578 3.6682 '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                   12.7320(11)
_cell_length_b                   14.3480(12)
_cell_length_c                   15.0480(14)
_cell_angle_alpha                83.4850(10)
_cell_angle_beta                 75.328(2)
_cell_angle_gamma                89.450(2)
_cell_volume                     2641.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2443
_cell_measurement_theta_min      2.718
_cell_measurement_theta_max      26.665

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13550
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.1400
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9166
_reflns_number_gt                4891
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1573P)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         9166
_refine_ls_number_parameters     631
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1005
_refine_ls_wR_factor_ref         0.2903
_refine_ls_wR_factor_gt          0.2479
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.63132(5) 0.42157(5) 0.47327(5) 0.0608(3) Uani 1 1 d . . .
N1 N 0.8045(9) 0.5199(9) 0.4764(10) 0.077(3) Uani 1 1 d . . .
N2 N 0.8046(11) 0.4043(10) 0.3441(10) 0.086(4) Uani 1 1 d . . .
O1 O 0.4447(7) 0.4679(7) 0.4257(7) 0.071(2) Uani 1 1 d . . .
O2 O 0.5608(8) 0.3737(8) 0.3484(7) 0.084(3) Uani 1 1 d . . .
O3 O 0.3329(13) 0.6438(16) 0.1406(10) 0.133(5) Uani 1 1 d . . .
O4 O 0.2908(12) 0.5066(12) 0.0569(10) 0.135(5) Uani 1 1 d . . .
O5 O 0.3365(14) 0.3336(17) 0.1011(12) 0.153(6) Uani 1 1 d . . .
O6 O 0.4878(8) 0.3437(7) 0.5880(7) 0.082(3) Uani 1 1 d . . .
O7 O 0.3481(7) 0.4387(7) 0.6312(7) 0.076(3) Uani 1 1 d . . .
O8 O 0.0954(13) 0.2426(12) 0.8992(11) 0.146(6) Uani 1 1 d . . .
O9 O 0.1877(15) 0.0836(15) 0.9195(14) 0.179(8) Uani 1 1 d . . .
O10 O 0.3822(16) 0.0467(13) 0.8086(14) 0.181(8) Uani 1 1 d . . .
O11 O 0.7310(8) 0.3272(7) 0.5695(7) 0.078(3) Uani 1 1 d . . .
O12 O 0.6650(8) 0.2530(7) 0.4758(8) 0.084(3) Uani 1 1 d . . .
O13 O 0.9105(13) 0.0687(10) 0.7402(11) 0.133(5) Uani 1 1 d . . .
O14 O 0.8500(15) -0.0925(11) 0.6897(13) 0.147(6) Uani 1 1 d . . .
O15 O 0.7270(13) -0.0913(11) 0.5672(12) 0.141(5) Uani 1 1 d . . .
C1 C 0.4830(13) 0.4265(13) 0.3547(12) 0.085(5) Uani 1 1 d . . .
C2 C 0.4323(14) 0.4475(16) 0.2751(12) 0.098(6) Uani 1 1 d . . .
C3 C 0.4076(14) 0.5385(16) 0.2489(12) 0.103(6) Uani 1 1 d . . .
H3 H 0.4218 0.5875 0.2800 0.124 Uiso 1 1 calc R . .
C4 C 0.3616(16) 0.555(2) 0.1757(15) 0.120(7) Uani 1 1 d . . .
C5 C 0.3413(18) 0.483(2) 0.1293(15) 0.127(8) Uani 1 1 d . . .
C6 C 0.3656(18) 0.394(2) 0.1583(16) 0.125(8) Uani 1 1 d . . .
C7 C 0.4133(16) 0.3725(18) 0.2305(14) 0.116(7) Uani 1 1 d . . .
H7 H 0.4317 0.3115 0.2481 0.140 Uiso 1 1 calc R . .
C8 C 0.380(2) 0.721(2) 0.1680(17) 0.145(9) Uani 1 1 d . . .
H8A H 0.4588 0.7162 0.1516 0.175 Uiso 1 1 calc R . .
H8B H 0.3561 0.7208 0.2346 0.175 Uiso 1 1 calc R . .
C9 C 0.349(3) 0.814(2) 0.121(2) 0.203(14) Uani 1 1 d . . .
H9A H 0.3819 0.8654 0.1401 0.305 Uiso 1 1 calc R . .
H9B H 0.2714 0.8195 0.1380 0.305 Uiso 1 1 calc R . .
H9C H 0.3739 0.8148 0.0550 0.305 Uiso 1 1 calc R . .
C10 C 0.360(2) 0.510(2) -0.0340(16) 0.145(9) Uani 1 1 d . . .
H10A H 0.4002 0.4521 -0.0402 0.174 Uiso 1 1 calc R . .
H10B H 0.4115 0.5617 -0.0452 0.174 Uiso 1 1 calc R . .
C11 C 0.292(2) 0.522(2) -0.1043(18) 0.188(13) Uani 1 1 d . . .
H11A H 0.2694 0.5857 -0.1107 0.282 Uiso 1 1 calc R . .
H11B H 0.2290 0.4810 -0.0835 0.282 Uiso 1 1 calc R . .
H11C H 0.3344 0.5062 -0.1629 0.282 Uiso 1 1 calc R . .
C12 C 0.350(2) 0.238(2) 0.1322(19) 0.161(10) Uani 1 1 d U . .
H12A H 0.3172 0.2265 0.1982 0.193 Uiso 1 1 calc R . .
H12B H 0.4269 0.2254 0.1218 0.193 Uiso 1 1 calc R . .
C13 C 0.297(3) 0.172(3) 0.081(2) 0.231(17) Uani 1 1 d U . .
H13A H 0.2863 0.2065 0.0254 0.346 Uiso 1 1 calc R . .
H13B H 0.2287 0.1493 0.1200 0.346 Uiso 1 1 calc R . .
H13C H 0.3442 0.1207 0.0653 0.346 Uiso 1 1 calc R . .
C14 C 0.3998(14) 0.3644(12) 0.6393(12) 0.088(5) Uani 1 1 d . . .
C15 C 0.3470(15) 0.2886(13) 0.7119(14) 0.108(6) Uani 1 1 d . . .
C16 C 0.2474(16) 0.3055(14) 0.7687(14) 0.115(7) Uani 1 1 d . . .
H16 H 0.2148 0.3632 0.7616 0.138 Uiso 1 1 calc R . .
C17 C 0.1968(19) 0.2362(18) 0.8360(17) 0.137(8) Uani 1 1 d . . .
C18 C 0.245(2) 0.1512(19) 0.8474(19) 0.152(10) Uani 1 1 d . . .
C19 C 0.345(2) 0.1370(18) 0.7899(19) 0.152(10) Uani 1 1 d . . .
C20 C 0.3981(17) 0.2042(15) 0.7213(16) 0.132(8) Uani 1 1 d . . .
H20 H 0.4657 0.1933 0.6830 0.159 Uiso 1 1 calc R . .
C21 C 0.0408(19) 0.3296(18) 0.8880(18) 0.147(9) Uani 1 1 d . . .
H21A H 0.0359 0.3432 0.8245 0.176 Uiso 1 1 calc R . .
H21B H 0.0811 0.3805 0.9023 0.176 Uiso 1 1 calc R . .
C22 C -0.073(2) 0.321(2) 0.9535(18) 0.175(12) Uani 1 1 d . . .
H22A H -0.1047 0.3814 0.9571 0.262 Uiso 1 1 calc R . .
H22B H -0.0683 0.2942 1.0139 0.262 Uiso 1 1 calc R . .
H22C H -0.1174 0.2803 0.9306 0.262 Uiso 1 1 calc R . .
C23 C 0.188(3) -0.015(2) 0.921(2) 0.193(13) Uani 1 1 d . . .
H23A H 0.2617 -0.0352 0.9006 0.231 Uiso 1 1 calc R . .
H23B H 0.1483 -0.0319 0.8774 0.231 Uiso 1 1 calc R . .
C24 C 0.135(3) -0.064(3) 1.017(3) 0.26(2) Uani 1 1 d . . .
H24A H 0.1896 -0.0975 1.0410 0.391 Uiso 1 1 calc R . .
H24B H 0.0804 -0.1080 1.0126 0.391 Uiso 1 1 calc R . .
H24C H 0.1027 -0.0189 1.0570 0.391 Uiso 1 1 calc R . .
C25 C 0.494(2) 0.0322(19) 0.767(2) 0.170(11) Uani 1 1 d . . .
H25A H 0.5361 0.0889 0.7637 0.204 Uiso 1 1 calc R . .
H25B H 0.5025 0.0161 0.7045 0.204 Uiso 1 1 calc R . .
C26 C 0.533(3) -0.049(3) 0.826(3) 0.26(2) Uani 1 1 d . . .
H26A H 0.5211 -0.1075 0.8053 0.393 Uiso 1 1 calc R . .
H26B H 0.4933 -0.0491 0.8899 0.393 Uiso 1 1 calc R . .
H26C H 0.6091 -0.0402 0.8214 0.393 Uiso 1 1 calc R . .
C27 C 0.7148(13) 0.2533(13) 0.5376(13) 0.088(5) Uani 1 1 d . . .
C28 C 0.7506(15) 0.1625(13) 0.5776(14) 0.101(6) Uani 1 1 d . . .
C29 C 0.8136(15) 0.1619(13) 0.6396(14) 0.106(6) Uani 1 1 d . . .
H29 H 0.8335 0.2180 0.6568 0.127 Uiso 1 1 calc R . .
C30 C 0.8468(17) 0.0780(15) 0.6760(17) 0.121(7) Uani 1 1 d . . .
C31 C 0.8174(18) -0.0056(16) 0.6516(18) 0.128(8) Uani 1 1 d . . .
C32 C 0.7542(19) -0.0036(16) 0.5894(18) 0.127(7) Uani 1 1 d . . .
C33 C 0.7197(15) 0.0798(14) 0.5519(15) 0.113(6) Uani 1 1 d . . .
H33 H 0.6766 0.0802 0.5104 0.135 Uiso 1 1 calc R . .
C34 C 0.977(2) 0.1460(16) 0.7432(19) 0.133(8) Uani 1 1 d . . .
H34A H 1.0015 0.1375 0.7998 0.159 Uiso 1 1 calc R . .
H34B H 0.9361 0.2032 0.7433 0.159 Uiso 1 1 calc R . .
C35 C 1.075(2) 0.1549(19) 0.661(2) 0.166(10) Uani 1 1 d . . .
H35A H 1.1145 0.2121 0.6593 0.249 Uiso 1 1 calc R . .
H35B H 1.0516 0.1559 0.6049 0.249 Uiso 1 1 calc R . .
H35C H 1.1217 0.1025 0.6656 0.249 Uiso 1 1 calc R . .
C36 C 0.946(2) -0.1161(17) 0.623(2) 0.153(10) Uani 1 1 d . . .
H36A H 0.9897 -0.0594 0.5987 0.184 Uiso 1 1 calc R . .
H36B H 0.9240 -0.1383 0.5713 0.184 Uiso 1 1 calc R . .
C38 C 0.649(2) -0.0979(16) 0.515(2) 0.143(8) Uani 1 1 d . . .
H38A H 0.6767 -0.0677 0.4526 0.171 Uiso 1 1 calc R . .
H38B H 0.5828 -0.0666 0.5435 0.171 Uiso 1 1 calc R . .
C39 C 0.624(2) -0.2017(18) 0.513(2) 0.179(11) Uani 1 1 d . . .
H39A H 0.6898 -0.2361 0.5049 0.268 Uiso 1 1 calc R . .
H39B H 0.5914 -0.2082 0.4632 0.268 Uiso 1 1 calc R . .
H39C H 0.5743 -0.2257 0.5707 0.268 Uiso 1 1 calc R . .
C40 C 0.8047(12) 0.5769(12) 0.5390(12) 0.081(4) Uani 1 1 d . . .
H40 H 0.7419 0.5799 0.5861 0.097 Uiso 1 1 calc R . .
C41 C 0.8934(14) 0.6329(13) 0.5388(14) 0.096(5) Uani 1 1 d . . .
H41 H 0.8903 0.6697 0.5864 0.115 Uiso 1 1 calc R . .
C42 C 0.9834(14) 0.6333(13) 0.4693(14) 0.092(5) Uani 1 1 d . . .
H42 H 1.0425 0.6715 0.4679 0.111 Uiso 1 1 calc R . .
C43 C 0.9883(13) 0.5780(13) 0.4011(14) 0.092(5) Uani 1 1 d . . .
C44 C 0.8941(13) 0.5186(12) 0.4048(13) 0.085(5) Uani 1 1 d . . .
C45 C 0.8923(13) 0.4604(13) 0.3402(13) 0.088(5) Uani 1 1 d . . .
C46 C 0.9883(15) 0.4590(15) 0.2638(14) 0.101(5) Uani 1 1 d . . .
C47 C 0.9870(17) 0.3923(16) 0.2016(15) 0.111(6) Uani 1 1 d . . .
H47 H 1.0479 0.3863 0.1532 0.133 Uiso 1 1 calc R . .
C48 C 0.8976(17) 0.3368(15) 0.2117(14) 0.109(6) Uani 1 1 d . . .
H48 H 0.8978 0.2932 0.1704 0.131 Uiso 1 1 calc R . .
C49 C 0.8065(14) 0.3451(13) 0.2832(13) 0.091(5) Uani 1 1 d . . .
H49 H 0.7453 0.3080 0.2884 0.110 Uiso 1 1 calc R . .
C50 C 1.0781(15) 0.5701(15) 0.3229(15) 0.103(6) Uani 1 1 d . . .
H50 H 1.1391 0.6079 0.3163 0.123 Uiso 1 1 calc R . .
C51 C 1.0806(15) 0.5136(15) 0.2600(16) 0.104(6) Uani 1 1 d . . .
H51 H 1.1434 0.5096 0.2130 0.125 Uiso 1 1 calc R . .
C37 C 1.016(3) -0.189(2) 0.658(3) 0.224(16) Uani 1 1 d . . .
H37A H 1.0646 -0.1594 0.6855 0.337 Uiso 1 1 calc R . .
H37B H 1.0565 -0.2202 0.6072 0.337 Uiso 1 1 calc R . .
H37C H 0.9703 -0.2340 0.7030 0.337 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.353(10) 2_666 ?
Eu1 O6 2.360(11) . ?
Eu1 O7 2.377(9) 2_666 ?
Eu1 O2 2.442(9) . ?
Eu1 O11 2.449(9) . ?
Eu1 O12 2.449(10) . ?
Eu1 N2 2.575(14) . ?
Eu1 N1 2.642(13) . ?
Eu1 O1 2.706(9) . ?
Eu1 Eu1 3.9746(13) 2_666 ?
N1 C40 1.317(19) . ?
N1 C44 1.36(2) . ?
N2 C49 1.31(2) . ?
N2 C45 1.37(2) . ?
O1 C1 1.267(17) . ?
O1 Eu1 2.353(10) 2_666 ?
O2 C1 1.233(17) . ?
O3 C4 1.41(3) . ?
O3 C8 1.42(3) . ?
O4 C5 1.41(2) . ?
O4 C10 1.42(2) . ?
O5 C6 1.40(3) . ?
O5 C12 1.42(3) . ?
O6 C14 1.243(19) . ?
O7 C14 1.258(18) . ?
O7 Eu1 2.377(9) 2_666 ?
O8 C17 1.40(3) . ?
O8 C21 1.44(3) . ?
O9 C23 1.41(3) . ?
O9 C18 1.42(3) . ?
O10 C19 1.40(3) . ?
O10 C25 1.42(3) . ?
O11 C27 1.251(19) . ?
O12 C27 1.252(18) . ?
O13 C30 1.41(2) . ?
O13 C34 1.42(2) . ?
O14 C31 1.42(2) . ?
O14 C36 1.44(3) . ?
O15 C32 1.41(2) . ?
O15 C38 1.43(2) . ?
C1 C2 1.50(2) . ?
C2 C3 1.38(3) . ?
C2 C7 1.38(3) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(3) . ?
C5 C6 1.36(3) . ?
C6 C7 1.38(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.53(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.52(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.54(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.48(2) . ?
C15 C16 1.37(2) . ?
C15 C20 1.38(2) . ?
C16 C17 1.37(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.38(3) . ?
C18 C19 1.37(3) . ?
C19 C20 1.37(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.53(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.53(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.54(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.49(2) . ?
C28 C29 1.37(2) . ?
C28 C33 1.38(2) . ?
C29 C30 1.37(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.38(3) . ?
C31 C32 1.38(3) . ?
C32 C33 1.38(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.51(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.50(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 C39 1.53(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.39(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.34(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.36(2) . ?
C42 H42 0.9300 . ?
C43 C50 1.43(2) . ?
C43 C44 1.46(2) . ?
C44 C45 1.35(2) . ?
C45 C46 1.45(2) . ?
C46 C51 1.40(3) . ?
C46 C47 1.42(3) . ?
C47 C48 1.36(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.38(2) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.31(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O6 73.3(3) 2_666 . ?
O1 Eu1 O7 79.0(3) 2_666 2_666 ?
O6 Eu1 O7 136.0(3) . 2_666 ?
O1 Eu1 O2 126.6(3) 2_666 . ?
O6 Eu1 O2 92.3(4) . . ?
O7 Eu1 O2 77.6(4) 2_666 . ?
O1 Eu1 O11 99.8(3) 2_666 . ?
O6 Eu1 O11 78.6(3) . . ?
O7 Eu1 O11 140.3(3) 2_666 . ?
O2 Eu1 O11 128.0(4) . . ?
O1 Eu1 O12 140.0(4) 2_666 . ?
O6 Eu1 O12 72.8(4) . . ?
O7 Eu1 O12 141.0(4) 2_666 . ?
O2 Eu1 O12 75.3(3) . . ?
O11 Eu1 O12 53.0(3) . . ?
O1 Eu1 N2 138.1(4) 2_666 . ?
O6 Eu1 N2 146.5(4) . . ?
O7 Eu1 N2 73.2(4) 2_666 . ?
O2 Eu1 N2 76.9(4) . . ?
O11 Eu1 N2 83.3(4) . . ?
O12 Eu1 N2 73.8(4) . . ?
O1 Eu1 N1 78.1(4) 2_666 . ?
O6 Eu1 N1 134.4(4) . . ?
O7 Eu1 N1 68.9(3) 2_666 . ?
O2 Eu1 N1 133.3(4) . . ?
O11 Eu1 N1 72.1(3) . . ?
O12 Eu1 N1 112.6(4) . . ?
N2 Eu1 N1 63.1(5) . . ?
O1 Eu1 O1 76.7(3) 2_666 . ?
O6 Eu1 O1 72.8(3) . . ?
O7 Eu1 O1 68.0(3) 2_666 . ?
O2 Eu1 O1 50.1(3) . . ?
O11 Eu1 O1 151.0(3) . . ?
O12 Eu1 O1 112.1(3) . . ?
N2 Eu1 O1 118.8(4) . . ?
N1 Eu1 O1 133.2(3) . . ?
O1 Eu1 Eu1 41.5(2) 2_666 2_666 ?
O6 Eu1 Eu1 68.2(2) . 2_666 ?
O7 Eu1 Eu1 68.4(2) 2_666 2_666 ?
O2 Eu1 Eu1 85.2(2) . 2_666 ?
O11 Eu1 Eu1 134.1(3) . 2_666 ?
O12 Eu1 Eu1 135.2(2) . 2_666 ?
N2 Eu1 Eu1 140.2(3) . 2_666 ?
N1 Eu1 Eu1 110.1(3) . 2_666 ?
O1 Eu1 Eu1 35.2(2) . 2_666 ?
C40 N1 C44 118.3(14) . . ?
C40 N1 Eu1 123.2(10) . . ?
C44 N1 Eu1 118.2(11) . . ?
C49 N2 C45 121.9(16) . . ?
C49 N2 Eu1 120.5(12) . . ?
C45 N2 Eu1 117.7(12) . . ?
C1 O1 Eu1 164.3(10) . 2_666 ?
C1 O1 Eu1 85.8(8) . . ?
Eu1 O1 Eu1 103.3(3) 2_666 . ?
C1 O2 Eu1 99.0(9) . . ?
C4 O3 C8 115.6(18) . . ?
C5 O4 C10 115.6(16) . . ?
C6 O5 C12 111(2) . . ?
C14 O6 Eu1 137.6(10) . . ?
C14 O7 Eu1 136.9(10) . 2_666 ?
C17 O8 C21 115.1(16) . . ?
C23 O9 C18 127(2) . . ?
C19 O10 C25 115.7(19) . . ?
C27 O11 Eu1 92.6(8) . . ?
C27 O12 Eu1 92.5(10) . . ?
C30 O13 C34 118.0(16) . . ?
C31 O14 C36 104.9(19) . . ?
C32 O15 C38 120.1(16) . . ?
O2 C1 O1 122.7(14) . . ?
O2 C1 C2 120.3(16) . . ?
O1 C1 C2 117.0(15) . . ?
C3 C2 C7 122.9(17) . . ?
C3 C2 C1 119.8(17) . . ?
C7 C2 C1 117.2(19) . . ?
C4 C3 C2 118(2) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 C3 121(2) . . ?
C5 C4 O3 114(2) . . ?
C3 C4 O3 124(2) . . ?
C6 C5 C4 119(2) . . ?
C6 C5 O4 124(3) . . ?
C4 C5 O4 117(3) . . ?
C5 C6 C7 123(2) . . ?
C5 C6 O5 108(2) . . ?
C7 C6 O5 129(3) . . ?
C6 C7 C2 116(2) . . ?
C6 C7 H7 122.1 . . ?
C2 C7 H7 122.1 . . ?
O3 C8 C9 111(2) . . ?
O3 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 110(2) . . ?
O4 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 111(3) . . ?
O5 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 O7 127.0(15) . . ?
O6 C14 C15 115.2(16) . . ?
O7 C14 C15 117.5(16) . . ?
C16 C15 C20 121.8(17) . . ?
C16 C15 C14 118.2(16) . . ?
C20 C15 C14 120.0(18) . . ?
C17 C16 C15 119.2(19) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121(2) . . ?
C16 C17 O8 126(2) . . ?
C18 C17 O8 113(2) . . ?
C19 C18 C17 119(2) . . ?
C19 C18 O9 124(2) . . ?
C17 C18 O9 117(2) . . ?
C18 C19 C20 123(2) . . ?
C18 C19 O10 112(2) . . ?
C20 C19 O10 125(2) . . ?
C19 C20 C15 117(2) . . ?
C19 C20 H20 121.5 . . ?
C15 C20 H20 121.5 . . ?
O8 C21 C22 108.4(19) . . ?
O8 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O8 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 C24 112(3) . . ?
O9 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
O9 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O10 C25 C26 108(2) . . ?
O10 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O10 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O11 C27 O12 121.8(14) . . ?
O11 C27 C28 119.1(15) . . ?
O12 C27 C28 119.0(17) . . ?
C29 C28 C33 120.8(16) . . ?
C29 C28 C27 119.9(17) . . ?
C33 C28 C27 119.3(16) . . ?
C30 C29 C28 119.7(18) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.9(19) . . ?
C29 C30 O13 125(2) . . ?
C31 C30 O13 114.4(17) . . ?
C30 C31 C32 118.6(19) . . ?
C30 C31 O14 121.3(19) . . ?
C32 C31 O14 120(2) . . ?
C31 C32 C33 122(2) . . ?
C31 C32 O15 115.9(19) . . ?
C33 C32 O15 123(2) . . ?
C32 C33 C28 118.5(19) . . ?
C32 C33 H33 120.8 . . ?
C28 C33 H33 120.8 . . ?
O13 C34 C35 110(2) . . ?
O13 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
O13 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 C37 115(3) . . ?
O14 C36 H36A 108.5 . . ?
C37 C36 H36A 108.5 . . ?
O14 C36 H36B 108.5 . . ?
C37 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
O15 C38 C39 109(2) . . ?
O15 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
O15 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 C41 124.0(17) . . ?
N1 C40 H40 118.0 . . ?
C41 C40 H40 118.0 . . ?
C42 C41 C40 119.4(19) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 120.0(18) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C50 126.8(19) . . ?
C42 C43 C44 119.0(17) . . ?
C50 C43 C44 114.2(19) . . ?
C45 C44 N1 117.8(16) . . ?
C45 C44 C43 122.9(18) . . ?
N1 C44 C43 119.3(17) . . ?
C44 C45 N2 122.8(17) . . ?
C44 C45 C46 117.7(18) . . ?
N2 C45 C46 119.5(18) . . ?
C51 C46 C47 123(2) . . ?
C51 C46 C45 120(2) . . ?
C47 C46 C45 116.1(19) . . ?
C48 C47 C46 121(2) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120(2) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
N2 C49 C48 121.4(18) . . ?
N2 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C43 125(2) . . ?
C51 C50 H50 117.6 . . ?
C43 C50 H50 117.6 . . ?
C50 C51 C46 120(2) . . ?
C50 C51 H51 120.1 . . ?
C46 C51 H51 120.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Eu1 N1 C40 15.0(11) 2_666 . . . ?
O6 Eu1 N1 C40 -36.9(13) . . . . ?
O7 Eu1 N1 C40 97.7(12) 2_666 . . . ?
O2 Eu1 N1 C40 144.7(11) . . . . ?
O11 Eu1 N1 C40 -89.5(12) . . . . ?
O12 Eu1 N1 C40 -124.5(11) . . . . ?
N2 Eu1 N1 C40 178.9(13) . . . . ?
O1 Eu1 N1 C40 73.6(13) . . . . ?
Eu1 Eu1 N1 C40 41.9(12) 2_666 . . . ?
O1 Eu1 N1 C44 -158.2(11) 2_666 . . . ?
O6 Eu1 N1 C44 149.9(9) . . . . ?
O7 Eu1 N1 C44 -75.6(10) 2_666 . . . ?
O2 Eu1 N1 C44 -28.5(12) . . . . ?
O11 Eu1 N1 C44 97.2(10) . . . . ?
O12 Eu1 N1 C44 62.3(11) . . . . ?
N2 Eu1 N1 C44 5.7(10) . . . . ?
O1 Eu1 N1 C44 -99.6(11) . . . . ?
Eu1 Eu1 N1 C44 -131.4(10) 2_666 . . . ?
O1 Eu1 N2 C49 -159.5(11) 2_666 . . . ?
O6 Eu1 N2 C49 45.6(15) . . . . ?
O7 Eu1 N2 C49 -109.1(12) 2_666 . . . ?
O2 Eu1 N2 C49 -28.4(12) . . . . ?
O11 Eu1 N2 C49 103.2(12) . . . . ?
O12 Eu1 N2 C49 49.8(12) . . . . ?
N1 Eu1 N2 C49 176.5(13) . . . . ?
O1 Eu1 N2 C49 -56.9(13) . . . . ?
Eu1 Eu1 N2 C49 -94.0(13) 2_666 . . . ?
O1 Eu1 N2 C45 18.8(13) 2_666 . . . ?
O6 Eu1 N2 C45 -136.1(11) . . . . ?
O7 Eu1 N2 C45 69.2(11) 2_666 . . . ?
O2 Eu1 N2 C45 150.0(12) . . . . ?
O11 Eu1 N2 C45 -78.4(11) . . . . ?
O12 Eu1 N2 C45 -131.8(11) . . . . ?
N1 Eu1 N2 C45 -5.2(10) . . . . ?
O1 Eu1 N2 C45 121.4(10) . . . . ?
Eu1 Eu1 N2 C45 84.4(11) 2_666 . . . ?
O1 Eu1 O1 C1 167.0(11) 2_666 . . . ?
O6 Eu1 O1 C1 -116.6(10) . . . . ?
O7 Eu1 O1 C1 83.7(10) 2_666 . . . ?
O2 Eu1 O1 C1 -8.3(10) . . . . ?
O11 Eu1 O1 C1 -106.8(11) . . . . ?
O12 Eu1 O1 C1 -54.0(10) . . . . ?
N2 Eu1 O1 C1 29.0(11) . . . . ?
N1 Eu1 O1 C1 107.9(10) . . . . ?
Eu1 Eu1 O1 C1 167.0(11) 2_666 . . . ?
O1 Eu1 O1 Eu1 0.0 2_666 . . 2_666 ?
O6 Eu1 O1 Eu1 76.4(4) . . . 2_666 ?
O7 Eu1 O1 Eu1 -83.3(4) 2_666 . . 2_666 ?
O2 Eu1 O1 Eu1 -175.3(6) . . . 2_666 ?
O11 Eu1 O1 Eu1 86.2(7) . . . 2_666 ?
O12 Eu1 O1 Eu1 138.9(4) . . . 2_666 ?
N2 Eu1 O1 Eu1 -138.0(5) . . . 2_666 ?
N1 Eu1 O1 Eu1 -59.1(6) . . . 2_666 ?
O1 Eu1 O2 C1 2.9(12) 2_666 . . . ?
O6 Eu1 O2 C1 73.7(11) . . . . ?
O7 Eu1 O2 C1 -63.0(11) 2_666 . . . ?
O11 Eu1 O2 C1 151.1(10) . . . . ?
O12 Eu1 O2 C1 145.2(11) . . . . ?
N2 Eu1 O2 C1 -138.3(11) . . . . ?
N1 Eu1 O2 C1 -107.4(11) . . . . ?
O1 Eu1 O2 C1 8.6(10) . . . . ?
Eu1 Eu1 O2 C1 5.9(10) 2_666 . . . ?
O1 Eu1 O6 C14 28.6(15) 2_666 . . . ?
O7 Eu1 O6 C14 -24.6(18) 2_666 . . . ?
O2 Eu1 O6 C14 -99.0(16) . . . . ?
O11 Eu1 O6 C14 132.6(16) . . . . ?
O12 Eu1 O6 C14 -172.8(16) . . . . ?
N2 Eu1 O6 C14 -168.6(14) . . . . ?
N1 Eu1 O6 C14 82.1(16) . . . . ?
O1 Eu1 O6 C14 -52.2(15) . . . . ?
Eu1 Eu1 O6 C14 -15.1(15) 2_666 . . . ?
O1 Eu1 O11 C27 146.3(10) 2_666 . . . ?
O6 Eu1 O11 C27 75.7(10) . . . . ?
O7 Eu1 O11 C27 -129.2(10) 2_666 . . . ?
O2 Eu1 O11 C27 -8.2(11) . . . . ?
O12 Eu1 O11 C27 -1.1(10) . . . . ?
N2 Eu1 O11 C27 -75.9(10) . . . . ?
N1 Eu1 O11 C27 -139.7(11) . . . . ?
O1 Eu1 O11 C27 66.2(12) . . . . ?
Eu1 Eu1 O11 C27 119.4(10) 2_666 . . . ?
O1 Eu1 O12 C27 -54.4(12) 2_666 . . . ?
O6 Eu1 O12 C27 -87.4(10) . . . . ?
O7 Eu1 O12 C27 128.1(10) 2_666 . . . ?
O2 Eu1 O12 C27 175.3(11) . . . . ?
O11 Eu1 O12 C27 1.1(10) . . . . ?
N2 Eu1 O12 C27 95.0(11) . . . . ?
N1 Eu1 O12 C27 44.2(11) . . . . ?
O1 Eu1 O12 C27 -150.0(10) . . . . ?
Eu1 Eu1 O12 C27 -117.5(10) 2_666 . . . ?
Eu1 O2 C1 O1 -16.9(19) . . . . ?
Eu1 O2 C1 C2 160.5(15) . . . . ?
Eu1 O1 C1 O2 141(3) 2_666 . . . ?
Eu1 O1 C1 O2 15.1(17) . . . . ?
Eu1 O1 C1 C2 -36(5) 2_666 . . . ?
Eu1 O1 C1 C2 -162.4(16) . . . . ?
O2 C1 C2 C3 -134.7(19) . . . . ?
O1 C1 C2 C3 43(2) . . . . ?
O2 C1 C2 C7 45(3) . . . . ?
O1 C1 C2 C7 -137.7(18) . . . . ?
C7 C2 C3 C4 0(3) . . . . ?
C1 C2 C3 C4 179.8(17) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C2 C3 C4 O3 -179.4(18) . . . . ?
C8 O3 C4 C5 -162(2) . . . . ?
C8 O3 C4 C3 17(3) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
O3 C4 C5 C6 -180(2) . . . . ?
C3 C4 C5 O4 178.1(18) . . . . ?
O3 C4 C5 O4 -3(3) . . . . ?
C10 O4 C5 C6 -79(3) . . . . ?
C10 O4 C5 C4 104(3) . . . . ?
C4 C5 C6 C7 -2(4) . . . . ?
O4 C5 C6 C7 -179(2) . . . . ?
C4 C5 C6 O5 179(2) . . . . ?
O4 C5 C6 O5 3(3) . . . . ?
C12 O5 C6 C5 -175(2) . . . . ?
C12 O5 C6 C7 7(3) . . . . ?
C5 C6 C7 C2 2(3) . . . . ?
O5 C6 C7 C2 -180(2) . . . . ?
C3 C2 C7 C6 -1(3) . . . . ?
C1 C2 C7 C6 179.3(18) . . . . ?
C4 O3 C8 C9 176.4(19) . . . . ?
C5 O4 C10 C11 172(3) . . . . ?
C6 O5 C12 C13 169(2) . . . . ?
Eu1 O6 C14 O7 16(3) . . . . ?
Eu1 O6 C14 C15 -170.3(12) . . . . ?
Eu1 O7 C14 O6 1(3) 2_666 . . . ?
Eu1 O7 C14 C15 -172.3(12) 2_666 . . . ?
O6 C14 C15 C16 -177.5(18) . . . . ?
O7 C14 C15 C16 -3(3) . . . . ?
O6 C14 C15 C20 3(3) . . . . ?
O7 C14 C15 C20 177.3(19) . . . . ?
C20 C15 C16 C17 -1(4) . . . . ?
C14 C15 C16 C17 180(2) . . . . ?
C15 C16 C17 C18 1(4) . . . . ?
C15 C16 C17 O8 -180(2) . . . . ?
C21 O8 C17 C16 2(4) . . . . ?
C21 O8 C17 C18 -178(3) . . . . ?
C16 C17 C18 C19 0(5) . . . . ?
O8 C17 C18 C19 -180(3) . . . . ?
C16 C17 C18 O9 179(2) . . . . ?
O8 C17 C18 O9 0(4) . . . . ?
C23 O9 C18 C19 -33(5) . . . . ?
C23 O9 C18 C17 147(3) . . . . ?
C17 C18 C19 C20 0(5) . . . . ?
O9 C18 C19 C20 -180(3) . . . . ?
C17 C18 C19 O10 -179(3) . . . . ?
O9 C18 C19 O10 2(5) . . . . ?
C25 O10 C19 C18 -167(3) . . . . ?
C25 O10 C19 C20 14(4) . . . . ?
C18 C19 C20 C15 0(5) . . . . ?
O10 C19 C20 C15 178(3) . . . . ?
C16 C15 C20 C19 1(4) . . . . ?
C14 C15 C20 C19 -180(2) . . . . ?
C17 O8 C21 C22 173(2) . . . . ?
C18 O9 C23 C24 168(3) . . . . ?
C19 O10 C25 C26 155(3) . . . . ?
Eu1 O11 C27 O12 2.1(18) . . . . ?
Eu1 O11 C27 C28 -174.7(15) . . . . ?
Eu1 O12 C27 O11 -2.1(18) . . . . ?
Eu1 O12 C27 C28 174.7(15) . . . . ?
O11 C27 C28 C29 -9(3) . . . . ?
O12 C27 C28 C29 174.3(18) . . . . ?
O11 C27 C28 C33 171.0(18) . . . . ?
O12 C27 C28 C33 -6(3) . . . . ?
C33 C28 C29 C30 0(3) . . . . ?
C27 C28 C29 C30 -180(2) . . . . ?
C28 C29 C30 C31 0(4) . . . . ?
C28 C29 C30 O13 -180(2) . . . . ?
C34 O13 C30 C29 -24(3) . . . . ?
C34 O13 C30 C31 157(2) . . . . ?
C29 C30 C31 C32 0(4) . . . . ?
O13 C30 C31 C32 180(2) . . . . ?
C29 C30 C31 O14 -179(2) . . . . ?
O13 C30 C31 O14 0(3) . . . . ?
C36 O14 C31 C30 -96(3) . . . . ?
C36 O14 C31 C32 84(3) . . . . ?
C30 C31 C32 C33 0(4) . . . . ?
O14 C31 C32 C33 179(2) . . . . ?
C30 C31 C32 O15 180(2) . . . . ?
O14 C31 C32 O15 -1(4) . . . . ?
C38 O15 C32 C31 170(2) . . . . ?
C38 O15 C32 C33 -10(4) . . . . ?
C31 C32 C33 C28 0(4) . . . . ?
O15 C32 C33 C28 -180(2) . . . . ?
C29 C28 C33 C32 -1(3) . . . . ?
C27 C28 C33 C32 180(2) . . . . ?
C30 O13 C34 C35 -74(2) . . . . ?
C31 O14 C36 C37 162(3) . . . . ?
C32 O15 C38 C39 -172(2) . . . . ?
C44 N1 C40 C41 -3(2) . . . . ?
Eu1 N1 C40 C41 -176.5(12) . . . . ?
N1 C40 C41 C42 3(3) . . . . ?
C40 C41 C42 C43 -1(3) . . . . ?
C41 C42 C43 C50 -179.6(16) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C40 N1 C44 C45 -179.3(14) . . . . ?
Eu1 N1 C44 C45 -5.7(18) . . . . ?
C40 N1 C44 C43 2(2) . . . . ?
Eu1 N1 C44 C43 175.3(10) . . . . ?
C42 C43 C44 C45 -179.2(16) . . . . ?
C50 C43 C44 C45 1(2) . . . . ?
C42 C43 C44 N1 0(2) . . . . ?
C50 C43 C44 N1 179.5(14) . . . . ?
N1 C44 C45 N2 1(2) . . . . ?
C43 C44 C45 N2 179.5(14) . . . . ?
N1 C44 C45 C46 -179.9(14) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C49 N2 C45 C44 -176.7(16) . . . . ?
Eu1 N2 C45 C44 5(2) . . . . ?
C49 N2 C45 C46 4(2) . . . . ?
Eu1 N2 C45 C46 -174.5(11) . . . . ?
C44 C45 C46 C51 3(3) . . . . ?
N2 C45 C46 C51 -177.9(16) . . . . ?
C44 C45 C46 C47 175.3(16) . . . . ?
N2 C45 C46 C47 -5(2) . . . . ?
C51 C46 C47 C48 175.8(19) . . . . ?
C45 C46 C47 C48 3(3) . . . . ?
C46 C47 C48 C49 0(3) . . . . ?
C45 N2 C49 C48 0(3) . . . . ?
Eu1 N2 C49 C48 178.0(13) . . . . ?
C47 C48 C49 N2 -2(3) . . . . ?
C42 C43 C50 C51 177.8(19) . . . . ?
C44 C43 C50 C51 -2(3) . . . . ?
C43 C50 C51 C46 4(3) . . . . ?
C47 C46 C51 C50 -176.1(19) . . . . ?
C45 C46 C51 C50 -4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.154
####################################################################### 
# 
# 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/. 
# 
# 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_140127a
_database_code_depnum_ccdc_archive 'CCDC 1024382'
_audit_update_record             
;
2014-09-15 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H118 La2 N4 O30'
_chemical_formula_weight         2157.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
La La -1.4094 9.0376 '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                   13.0256(13)
_cell_length_b                   14.4709(12)
_cell_length_c                   15.0513(15)
_cell_angle_alpha                84.356(7)
_cell_angle_beta                 73.226(9)
_cell_angle_gamma                89.335(7)
_cell_volume                     2702.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2090
_cell_measurement_theta_min      4.6960
_cell_measurement_theta_max      67.3100

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    6.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3648
_exptl_absorpt_correction_T_max  0.4160
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17460
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1396
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         66.05
_reflns_number_total             9395
_reflns_number_gt                4431
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.1960P)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     SHELXL
_refine_ls_extinction_coef       0.00061(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9395
_refine_ls_number_parameters     632
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.1273
_refine_ls_wR_factor_ref         0.3739
_refine_ls_wR_factor_gt          0.3180
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
La1 La 0.63450(4) 0.42081(4) 0.47255(4) 0.08357(18) Uani 1 1 d . . .
N1 N 0.8081(6) 0.5238(7) 0.4773(7) 0.102(3) Uani 1 1 d . . .
N2 N 0.8220(7) 0.4119(7) 0.3364(7) 0.114(3) Uani 1 1 d . . .
O1 O 0.4520(5) 0.4616(5) 0.4222(5) 0.095(2) Uani 1 1 d . . .
O2 O 0.5720(6) 0.3720(6) 0.3387(6) 0.116(3) Uani 1 1 d . . .
O3 O 0.3409(8) 0.6408(9) 0.1474(7) 0.155(4) Uani 1 1 d . . .
O4 O 0.2940(7) 0.4981(9) 0.0604(6) 0.156(4) Uani 1 1 d . . .
O5 O 0.3465(9) 0.3195(10) 0.1029(8) 0.176(5) Uani 1 1 d . . .
O6 O 0.4883(6) 0.3449(6) 0.5960(6) 0.122(3) Uani 1 1 d . . .
O7 O 0.3437(6) 0.4341(6) 0.6358(6) 0.118(3) Uani 1 1 d . . .
O8 O 0.0828(10) 0.2312(10) 0.8936(10) 0.202(6) Uani 1 1 d . . .
O9 O 0.1813(11) 0.0604(10) 0.9018(11) 0.226(7) Uani 1 1 d . . .
O10 O 0.3865(11) 0.0352(10) 0.7836(11) 0.223(7) Uani 1 1 d . . .
O11 O 0.7380(6) 0.3206(5) 0.5654(6) 0.111(2) Uani 1 1 d . . .
O12 O 0.6732(6) 0.2467(5) 0.4728(7) 0.122(3) Uani 1 1 d . . .
O13 O 0.9142(8) 0.0668(7) 0.7292(9) 0.178(4) Uani 1 1 d . . .
O14 O 0.8521(9) -0.0965(8) 0.6789(11) 0.193(5) Uani 1 1 d . . .
O15 O 0.7265(9) -0.0953(7) 0.5594(10) 0.185(5) Uani 1 1 d . . .
C1 C 0.4948(9) 0.4258(10) 0.3474(8) 0.113(4) Uani 1 1 d . . .
C2 C 0.4423(10) 0.4424(11) 0.2705(9) 0.126(5) Uani 1 1 d . . .
C3 C 0.4160(10) 0.5322(12) 0.2456(9) 0.131(5) Uani 1 1 d . . .
H3 H 0.4304 0.5807 0.2766 0.157 Uiso 1 1 calc R . .
C4 C 0.3686(11) 0.5498(14) 0.1754(10) 0.146(6) Uani 1 1 d . . .
C5 C 0.3467(12) 0.4786(15) 0.1301(11) 0.152(6) Uani 1 1 d . . .
C6 C 0.3717(12) 0.3892(14) 0.1542(11) 0.150(6) Uani 1 1 d . . .
C7 C 0.4204(11) 0.3696(13) 0.2235(10) 0.140(5) Uani 1 1 d . . .
H7 H 0.4386 0.3090 0.2389 0.169 Uiso 1 1 calc R . .
C8 C 0.3842(13) 0.7186(13) 0.1764(12) 0.163(7) Uani 1 1 d . . .
H8A H 0.4620 0.7170 0.1564 0.195 Uiso 1 1 calc R . .
H8B H 0.3605 0.7167 0.2438 0.195 Uiso 1 1 calc R . .
C9 C 0.3462(16) 0.8082(16) 0.1330(15) 0.218(10) Uani 1 1 d . . .
H9A H 0.3971 0.8575 0.1270 0.327 Uiso 1 1 calc R . .
H9B H 0.2776 0.8245 0.1724 0.327 Uiso 1 1 calc R . .
H9C H 0.3400 0.7986 0.0726 0.327 Uiso 1 1 calc R . .
C10 C 0.3555(13) 0.5060(15) -0.0353(11) 0.169(7) Uani 1 1 d . . .
H10A H 0.4116 0.4602 -0.0449 0.203 Uiso 1 1 calc R . .
H10B H 0.3892 0.5672 -0.0526 0.203 Uiso 1 1 calc R . .
C11 C 0.2833(14) 0.4911(17) -0.0961(12) 0.201(9) Uani 1 1 d . . .
H11A H 0.2291 0.5376 -0.0876 0.302 Uiso 1 1 calc R . .
H11B H 0.2499 0.4306 -0.0786 0.302 Uiso 1 1 calc R . .
H11C H 0.3253 0.4956 -0.1603 0.302 Uiso 1 1 calc R . .
C12 C 0.3653(16) 0.2244(15) 0.1278(13) 0.185(4) Uani 1 1 d U . .
H12A H 0.3289 0.2081 0.1933 0.222 Uiso 1 1 calc R . .
H12B H 0.4416 0.2156 0.1183 0.222 Uiso 1 1 calc R . .
C13 C 0.325(2) 0.1602(18) 0.0691(17) 0.250(10) Uani 1 1 d U . .
H13A H 0.3781 0.1576 0.0100 0.375 Uiso 1 1 calc R . .
H13B H 0.2596 0.1838 0.0593 0.375 Uiso 1 1 calc R . .
H13C H 0.3121 0.0989 0.1014 0.375 Uiso 1 1 calc R . .
C14 C 0.3951(10) 0.3627(11) 0.6477(10) 0.136(5) Uani 1 1 d . . .
C15 C 0.3411(12) 0.2816(12) 0.7138(12) 0.164(6) Uani 1 1 d . . .
C16 C 0.2394(13) 0.2938(13) 0.7719(12) 0.171(7) Uani 1 1 d . . .
H16 H 0.2060 0.3508 0.7695 0.206 Uiso 1 1 calc R . .
C17 C 0.1881(16) 0.2202(15) 0.8338(16) 0.192(9) Uani 1 1 d . . .
C18 C 0.2364(17) 0.1355(16) 0.8380(17) 0.206(10) Uani 1 1 d . . .
C19 C 0.3375(17) 0.1235(15) 0.7798(16) 0.201(9) Uani 1 1 d . . .
C20 C 0.3903(14) 0.1969(13) 0.7187(14) 0.182(8) Uani 1 1 d . . .
H20 H 0.4595 0.1893 0.6805 0.219 Uiso 1 1 calc R . .
C21 C 0.0230(15) 0.3145(16) 0.8883(15) 0.197(9) Uani 1 1 d . . .
H21A H 0.0254 0.3327 0.8240 0.237 Uiso 1 1 calc R . .
H21B H 0.0548 0.3644 0.9107 0.237 Uiso 1 1 calc R . .
C22 C -0.0937(15) 0.2979(17) 0.9477(15) 0.213(11) Uani 1 1 d . . .
H22A H -0.1208 0.3534 0.9756 0.320 Uiso 1 1 calc R . .
H22B H -0.0971 0.2482 0.9958 0.320 Uiso 1 1 calc R . .
H22C H -0.1363 0.2815 0.9089 0.320 Uiso 1 1 calc R . .
C23 C 0.2240(19) -0.0210(17) 0.9374(19) 0.237(12) Uani 1 1 d . . .
H23A H 0.2815 -0.0036 0.9617 0.284 Uiso 1 1 calc R . .
H23B H 0.2540 -0.0593 0.8870 0.284 Uiso 1 1 calc R . .
C24 C 0.139(2) -0.078(2) 1.015(2) 0.318(19) Uani 1 1 d . . .
H24A H 0.1719 -0.1299 1.0391 0.478 Uiso 1 1 calc R . .
H24B H 0.0846 -0.0990 0.9896 0.478 Uiso 1 1 calc R . .
H24C H 0.1072 -0.0392 1.0636 0.478 Uiso 1 1 calc R . .
C25 C 0.4989(17) 0.0310(16) 0.7729(18) 0.219(11) Uani 1 1 d . . .
H25A H 0.5241 0.0893 0.7865 0.263 Uiso 1 1 calc R . .
H25B H 0.5370 0.0213 0.7089 0.263 Uiso 1 1 calc R . .
C26 C 0.522(2) -0.049(2) 0.839(2) 0.286(17) Uani 1 1 d . . .
H26A H 0.4580 -0.0845 0.8685 0.429 Uiso 1 1 calc R . .
H26B H 0.5480 -0.0236 0.8855 0.429 Uiso 1 1 calc R . .
H26C H 0.5762 -0.0877 0.8040 0.429 Uiso 1 1 calc R . .
C27 C 0.7183(10) 0.2462(10) 0.5359(12) 0.131(5) Uani 1 1 d . . .
C28 C 0.7539(11) 0.1553(10) 0.5737(13) 0.148(6) Uani 1 1 d . . .
C29 C 0.8171(11) 0.1556(10) 0.6332(12) 0.149(5) Uani 1 1 d . . .
H29 H 0.8375 0.2111 0.6500 0.179 Uiso 1 1 calc R . .
C30 C 0.8493(13) 0.0715(11) 0.6673(15) 0.169(7) Uani 1 1 d . . .
C31 C 0.8192(13) -0.0105(11) 0.6423(15) 0.172(7) Uani 1 1 d . . .
C32 C 0.7552(14) -0.0089(11) 0.5837(15) 0.171(7) Uani 1 1 d . . .
C33 C 0.7219(12) 0.0736(10) 0.5479(14) 0.160(6) Uani 1 1 d . . .
H33 H 0.6795 0.0743 0.5076 0.192 Uiso 1 1 calc R . .
C34 C 0.9858(13) 0.1416(12) 0.7278(15) 0.178(7) Uani 1 1 d . . .
H34A H 1.0099 0.1331 0.7833 0.213 Uiso 1 1 calc R . .
H34B H 0.9477 0.1996 0.7289 0.213 Uiso 1 1 calc R . .
C35 C 1.0825(18) 0.1471(16) 0.6420(18) 0.228(11) Uani 1 1 d . . .
H35A H 1.1299 0.0971 0.6482 0.342 Uiso 1 1 calc R . .
H35B H 1.1196 0.2053 0.6359 0.342 Uiso 1 1 calc R . .
H35C H 1.0593 0.1422 0.5876 0.342 Uiso 1 1 calc R . .
C36 C 0.9581(16) -0.1167(13) 0.6229(17) 0.199(9) Uani 1 1 d . . .
H36A H 1.0034 -0.0616 0.6118 0.238 Uiso 1 1 calc R . .
H36B H 0.9545 -0.1334 0.5630 0.238 Uiso 1 1 calc R . .
C38 C 0.6485(15) -0.0996(11) 0.5100(17) 0.190(8) Uani 1 1 d . . .
H38A H 0.6790 -0.0763 0.4451 0.227 Uiso 1 1 calc R . .
H38B H 0.5872 -0.0622 0.5370 0.227 Uiso 1 1 calc R . .
C39 C 0.6141(18) -0.2024(13) 0.518(2) 0.233(12) Uani 1 1 d . . .
H39A H 0.6763 -0.2392 0.4960 0.349 Uiso 1 1 calc R . .
H39B H 0.5659 -0.2089 0.4814 0.349 Uiso 1 1 calc R . .
H39C H 0.5788 -0.2230 0.5823 0.349 Uiso 1 1 calc R . .
C40 C 0.8042(9) 0.5762(8) 0.5461(9) 0.106(4) Uani 1 1 d . . .
H40 H 0.7415 0.5747 0.5953 0.127 Uiso 1 1 calc R . .
C41 C 0.8873(10) 0.6320(10) 0.5483(10) 0.120(4) Uani 1 1 d . . .
H41 H 0.8798 0.6674 0.5981 0.145 Uiso 1 1 calc R . .
C42 C 0.9794(9) 0.6359(9) 0.4792(9) 0.115(4) Uani 1 1 d . . .
H42 H 1.0362 0.6738 0.4802 0.138 Uiso 1 1 calc R . .
C43 C 0.9881(9) 0.5823(9) 0.4067(9) 0.112(4) Uani 1 1 d . . .
C44 C 0.8990(8) 0.5292(9) 0.4083(9) 0.107(4) Uani 1 1 d . . .
C45 C 0.9075(9) 0.4696(10) 0.3334(9) 0.111(4) Uani 1 1 d . . .
C46 C 1.0049(10) 0.4769(11) 0.2574(10) 0.124(5) Uani 1 1 d . . .
C47 C 1.0072(11) 0.4125(11) 0.1895(10) 0.131(5) Uani 1 1 d . . .
H47 H 1.0693 0.4089 0.1405 0.158 Uiso 1 1 calc R . .
C48 C 0.9245(11) 0.3587(11) 0.1944(11) 0.138(5) Uani 1 1 d . . .
H48 H 0.9291 0.3224 0.1458 0.166 Uiso 1 1 calc R . .
C49 C 0.8280(10) 0.3529(10) 0.2703(9) 0.121(4) Uani 1 1 d . . .
H49 H 0.7727 0.3113 0.2742 0.146 Uiso 1 1 calc R . .
C50 C 1.0840(10) 0.5839(10) 0.3289(10) 0.120(4) Uani 1 1 d . . .
H50 H 1.1422 0.6211 0.3275 0.144 Uiso 1 1 calc R . .
C51 C 1.0895(10) 0.5338(11) 0.2608(11) 0.126(5) Uani 1 1 d . . .
H51 H 1.1526 0.5358 0.2120 0.152 Uiso 1 1 calc R . .
C37 C 1.0077(19) -0.1958(16) 0.670(2) 0.261(14) Uani 1 1 d . . .
H37A H 1.0341 -0.1727 0.7171 0.391 Uiso 1 1 calc R . .
H37B H 1.0658 -0.2211 0.6244 0.391 Uiso 1 1 calc R . .
H37C H 0.9543 -0.2434 0.6983 0.391 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O6 2.427(8) . ?
La1 O1 2.475(7) 2_666 ?
La1 O7 2.494(8) 2_666 ?
La1 O2 2.542(9) . ?
La1 O11 2.553(8) . ?
La1 O12 2.563(8) . ?
La1 N2 2.709(9) . ?
La1 O1 2.737(6) . ?
La1 N1 2.745(9) . ?
La1 La1 4.0900(10) 2_666 ?
N1 C44 1.328(13) . ?
N1 C40 1.330(15) . ?
N2 C49 1.358(17) . ?
N2 C45 1.387(16) . ?
O1 C1 1.262(13) . ?
O1 La1 2.475(7) 2_666 ?
O2 C1 1.249(13) . ?
O3 C4 1.42(2) . ?
O3 C8 1.43(2) . ?
O4 C5 1.417(18) . ?
O4 C10 1.426(17) . ?
O5 C6 1.43(2) . ?
O5 C12 1.43(2) . ?
O6 C14 1.277(15) . ?
O7 C14 1.251(15) . ?
O7 La1 2.494(8) 2_666 ?
O8 C17 1.42(2) . ?
O8 C21 1.43(2) . ?
O9 C23 1.42(3) . ?
O9 C18 1.43(2) . ?
O10 C19 1.42(2) . ?
O10 C25 1.43(2) . ?
O11 C27 1.261(16) . ?
O12 C27 1.251(18) . ?
O13 C30 1.42(2) . ?
O13 C34 1.43(2) . ?
O14 C31 1.422(19) . ?
O14 C36 1.44(2) . ?
O15 C32 1.42(2) . ?
O15 C38 1.43(2) . ?
C1 C2 1.506(18) . ?
C2 C3 1.38(2) . ?
C2 C7 1.40(2) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C5 C6 1.37(2) . ?
C6 C7 1.37(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.54(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.52(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.54(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.50(2) . ?
C15 C20 1.38(2) . ?
C15 C16 1.38(2) . ?
C16 C17 1.38(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.37(3) . ?
C18 C19 1.38(3) . ?
C19 C20 1.38(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.53(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.53(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.53(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.503(19) . ?
C28 C29 1.38(2) . ?
C28 C33 1.39(2) . ?
C29 C30 1.38(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.37(2) . ?
C31 C32 1.38(3) . ?
C32 C33 1.38(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.52(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.52(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 C39 1.54(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.368(17) . ?
C40 H40 0.9300 . ?
C41 C42 1.340(16) . ?
C41 H41 0.9300 . ?
C42 C43 1.377(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.393(16) . ?
C43 C50 1.443(16) . ?
C44 C45 1.465(18) . ?
C45 C46 1.440(17) . ?
C46 C51 1.40(2) . ?
C46 C47 1.44(2) . ?
C47 C48 1.32(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.431(18) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.30(2) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 La1 O1 71.9(3) . 2_666 ?
O6 La1 O7 135.5(2) . 2_666 ?
O1 La1 O7 77.3(3) 2_666 2_666 ?
O6 La1 O2 95.9(3) . . ?
O1 La1 O2 125.4(2) 2_666 . ?
O7 La1 O2 76.6(3) 2_666 . ?
O6 La1 O11 79.0(3) . . ?
O1 La1 O11 104.3(2) 2_666 . ?
O7 La1 O11 140.5(2) 2_666 . ?
O2 La1 O11 125.9(3) . . ?
O6 La1 O12 74.4(3) . . ?
O1 La1 O12 141.5(3) 2_666 . ?
O7 La1 O12 141.1(3) 2_666 . ?
O2 La1 O12 75.9(3) . . ?
O11 La1 O12 50.6(3) . . ?
O6 La1 N2 150.3(3) . . ?
O1 La1 N2 135.1(3) 2_666 . ?
O7 La1 N2 71.8(3) 2_666 . ?
O2 La1 N2 77.9(3) . . ?
O11 La1 N2 81.4(3) . . ?
O12 La1 N2 75.9(3) . . ?
O6 La1 O1 74.1(2) . . ?
O1 La1 O1 76.7(3) 2_666 . ?
O7 La1 O1 68.1(2) 2_666 . ?
O2 La1 O1 49.1(2) . . ?
O11 La1 O1 151.4(2) . . ?
O12 La1 O1 111.2(2) . . ?
N2 La1 O1 118.6(3) . . ?
O6 La1 N1 131.7(3) . . ?
O1 La1 N1 78.3(2) 2_666 . ?
O7 La1 N1 69.2(3) 2_666 . ?
O2 La1 N1 132.4(3) . . ?
O11 La1 N1 72.5(3) . . ?
O12 La1 N1 112.4(3) . . ?
N2 La1 N1 60.8(3) . . ?
O1 La1 N1 134.1(2) . . ?
O6 La1 La1 68.24(18) . 2_666 ?
O1 La1 La1 40.64(15) 2_666 2_666 ?
O7 La1 La1 67.47(17) 2_666 2_666 ?
O2 La1 La1 84.99(16) . 2_666 ?
O11 La1 La1 137.46(18) . 2_666 ?
O12 La1 La1 135.76(17) . 2_666 ?
N2 La1 La1 138.5(2) . 2_666 ?
O1 La1 La1 36.09(15) . 2_666 ?
N1 La1 La1 110.02(19) . 2_666 ?
C44 N1 C40 115.7(10) . . ?
C44 N1 La1 122.1(8) . . ?
C40 N1 La1 122.1(7) . . ?
C49 N2 C45 121.7(10) . . ?
C49 N2 La1 118.5(8) . . ?
C45 N2 La1 119.8(8) . . ?
C1 O1 La1 159.3(8) . 2_666 ?
C1 O1 La1 87.7(6) . . ?
La1 O1 La1 103.3(3) 2_666 . ?
C1 O2 La1 97.1(7) . . ?
C4 O3 C8 119.5(12) . . ?
C5 O4 C10 119.2(11) . . ?
C6 O5 C12 119.5(14) . . ?
C14 O6 La1 139.8(8) . . ?
C14 O7 La1 139.0(8) . 2_666 ?
C17 O8 C21 122.7(14) . . ?
C23 O9 C18 129.0(17) . . ?
C19 O10 C25 119.3(17) . . ?
C27 O11 La1 94.0(8) . . ?
C27 O12 La1 93.7(8) . . ?
C30 O13 C34 121.0(13) . . ?
C31 O14 C36 109.2(14) . . ?
C32 O15 C38 120.5(13) . . ?
O2 C1 O1 122.5(11) . . ?
O2 C1 C2 119.9(11) . . ?
O1 C1 C2 117.3(10) . . ?
C3 C2 C7 119.7(13) . . ?
C3 C2 C1 118.7(13) . . ?
C7 C2 C1 121.7(14) . . ?
C4 C3 C2 120.2(16) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.1(18) . . ?
C5 C4 O3 117.9(15) . . ?
C3 C4 O3 122.0(16) . . ?
C4 C5 C6 120.5(16) . . ?
C4 C5 O4 119.0(17) . . ?
C6 C5 O4 120.5(17) . . ?
C5 C6 C7 120.8(18) . . ?
C5 C6 O5 116.6(15) . . ?
C7 C6 O5 122.6(18) . . ?
C6 C7 C2 118.8(17) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
O3 C8 C9 109.0(16) . . ?
O3 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O3 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C11 109.8(13) . . ?
O4 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 C13 111.2(18) . . ?
O5 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
O5 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 C14 O6 124.8(12) . . ?
O7 C14 C15 120.5(12) . . ?
O6 C14 C15 113.6(13) . . ?
C20 C15 C16 119.9(15) . . ?
C20 C15 C14 122.2(14) . . ?
C16 C15 C14 117.9(15) . . ?
C15 C16 C17 119.0(17) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.1(19) . . ?
C18 C17 O8 119.0(17) . . ?
C16 C17 O8 119.8(18) . . ?
C17 C18 C19 120(2) . . ?
C17 C18 O9 120.0(18) . . ?
C19 C18 O9 120(2) . . ?
C18 C19 C20 120(2) . . ?
C18 C19 O10 119.4(18) . . ?
C20 C19 O10 120.9(18) . . ?
C19 C20 C15 120.5(17) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
O8 C21 C22 109.8(16) . . ?
O8 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
O8 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 C24 112(2) . . ?
O9 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
O9 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O10 C25 C26 110.3(19) . . ?
O10 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
O10 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O12 C27 O11 121.2(12) . . ?
O12 C27 C28 119.1(14) . . ?
O11 C27 C28 119.6(14) . . ?
C29 C28 C33 121.9(14) . . ?
C29 C28 C27 119.3(14) . . ?
C33 C28 C27 118.8(15) . . ?
C28 C29 C30 118.6(15) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C31 C30 C29 120.6(18) . . ?
C31 C30 O13 117.9(15) . . ?
C29 C30 O13 121.5(15) . . ?
C30 C31 C32 119.6(16) . . ?
C30 C31 O14 119.9(18) . . ?
C32 C31 O14 120.5(16) . . ?
C31 C32 C33 121.4(17) . . ?
C31 C32 O15 117.7(15) . . ?
C33 C32 O15 120.8(18) . . ?
C32 C33 C28 117.8(17) . . ?
C32 C33 H33 121.1 . . ?
C28 C33 H33 121.1 . . ?
O13 C34 C35 111.9(18) . . ?
O13 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
O13 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 C37 111.6(18) . . ?
O14 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
O14 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
O15 C38 C39 107.0(17) . . ?
O15 C38 H38A 110.3 . . ?
C39 C38 H38A 110.3 . . ?
O15 C38 H38B 110.3 . . ?
C39 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 C41 123.6(11) . . ?
N1 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C42 C41 C40 120.3(14) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 118.4(12) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C44 117.8(11) . . ?
C42 C43 C50 121.8(12) . . ?
C44 C43 C50 120.4(13) . . ?
N1 C44 C43 124.1(12) . . ?
N1 C44 C45 117.0(11) . . ?
C43 C44 C45 118.7(10) . . ?
N2 C45 C46 123.1(13) . . ?
N2 C45 C44 119.8(10) . . ?
C46 C45 C44 117.1(12) . . ?
C51 C46 C45 119.9(14) . . ?
C51 C46 C47 126.9(12) . . ?
C45 C46 C47 112.7(13) . . ?
C48 C47 C46 122.5(13) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 123.7(15) . . ?
C47 C48 H48 118.2 . . ?
C49 C48 H48 118.2 . . ?
N2 C49 C48 116.0(13) . . ?
N2 C49 H49 122.0 . . ?
C48 C49 H49 122.0 . . ?
C51 C50 C43 120.5(13) . . ?
C51 C50 H50 119.8 . . ?
C43 C50 H50 119.8 . . ?
C50 C51 C46 123.1(13) . . ?
C50 C51 H51 118.5 . . ?
C46 C51 H51 118.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 La1 N1 C44 153.0(8) . . . . ?
O1 La1 N1 C44 -154.5(9) 2_666 . . . ?
O7 La1 N1 C44 -73.8(9) 2_666 . . . ?
O2 La1 N1 C44 -26.8(10) . . . . ?
O11 La1 N1 C44 96.2(9) . . . . ?
O12 La1 N1 C44 64.3(9) . . . . ?
N2 La1 N1 C44 6.4(8) . . . . ?
O1 La1 N1 C44 -96.3(9) . . . . ?
La1 La1 N1 C44 -128.7(8) 2_666 . . . ?
O6 La1 N1 C40 -31.4(10) . . . . ?
O1 La1 N1 C40 21.1(9) 2_666 . . . ?
O7 La1 N1 C40 101.8(9) 2_666 . . . ?
O2 La1 N1 C40 148.8(8) . . . . ?
O11 La1 N1 C40 -88.2(9) . . . . ?
O12 La1 N1 C40 -120.1(9) . . . . ?
N2 La1 N1 C40 -178.0(10) . . . . ?
O1 La1 N1 C40 79.3(9) . . . . ?
La1 La1 N1 C40 46.9(9) 2_666 . . . ?
O6 La1 N2 C49 53.0(12) . . . . ?
O1 La1 N2 C49 -156.1(8) 2_666 . . . ?
O7 La1 N2 C49 -107.2(9) 2_666 . . . ?
O2 La1 N2 C49 -27.5(9) . . . . ?
O11 La1 N2 C49 102.2(9) . . . . ?
O12 La1 N2 C49 50.8(9) . . . . ?
O1 La1 N2 C49 -56.0(10) . . . . ?
N1 La1 N2 C49 176.9(10) . . . . ?
La1 La1 N2 C49 -95.4(9) 2_666 . . . ?
O6 La1 N2 C45 -129.5(9) . . . . ?
O1 La1 N2 C45 21.4(10) 2_666 . . . ?
O7 La1 N2 C45 70.3(9) 2_666 . . . ?
O2 La1 N2 C45 150.0(9) . . . . ?
O11 La1 N2 C45 -80.3(9) . . . . ?
O12 La1 N2 C45 -131.7(9) . . . . ?
O1 La1 N2 C45 121.5(8) . . . . ?
N1 La1 N2 C45 -5.6(8) . . . . ?
La1 La1 N2 C45 82.1(9) 2_666 . . . ?
O6 La1 O1 C1 -123.0(7) . . . . ?
O1 La1 O1 C1 162.3(8) 2_666 . . . ?
O7 La1 O1 C1 80.9(7) 2_666 . . . ?
O2 La1 O1 C1 -10.2(7) . . . . ?
O11 La1 O1 C1 -102.1(8) . . . . ?
O12 La1 O1 C1 -57.2(7) . . . . ?
N2 La1 O1 C1 27.9(8) . . . . ?
N1 La1 O1 C1 103.6(8) . . . . ?
La1 La1 O1 C1 162.3(8) 2_666 . . . ?
O6 La1 O1 La1 74.7(3) . . . 2_666 ?
O1 La1 O1 La1 0.0 2_666 . . 2_666 ?
O7 La1 O1 La1 -81.4(3) 2_666 . . 2_666 ?
O2 La1 O1 La1 -172.5(4) . . . 2_666 ?
O11 La1 O1 La1 95.6(5) . . . 2_666 ?
O12 La1 O1 La1 140.5(3) . . . 2_666 ?
N2 La1 O1 La1 -134.4(3) . . . 2_666 ?
N1 La1 O1 La1 -58.7(4) . . . 2_666 ?
O6 La1 O2 C1 73.5(7) . . . . ?
O1 La1 O2 C1 1.5(8) 2_666 . . . ?
O7 La1 O2 C1 -62.0(7) 2_666 . . . ?
O11 La1 O2 C1 154.2(7) . . . . ?
O12 La1 O2 C1 145.8(7) . . . . ?
N2 La1 O2 C1 -135.9(8) . . . . ?
O1 La1 O2 C1 10.4(7) . . . . ?
N1 La1 O2 C1 -106.7(7) . . . . ?
La1 La1 O2 C1 6.0(7) 2_666 . . . ?
O1 La1 O6 C14 33.2(14) 2_666 . . . ?
O7 La1 O6 C14 -15.3(17) 2_666 . . . ?
O2 La1 O6 C14 -92.2(15) . . . . ?
O11 La1 O6 C14 142.3(15) . . . . ?
O12 La1 O6 C14 -165.8(15) . . . . ?
N2 La1 O6 C14 -168.0(13) . . . . ?
O1 La1 O6 C14 -47.7(15) . . . . ?
N1 La1 O6 C14 87.9(15) . . . . ?
La1 La1 O6 C14 -10.0(14) 2_666 . . . ?
O6 La1 O11 C27 74.7(8) . . . . ?
O1 La1 O11 C27 142.7(8) 2_666 . . . ?
O7 La1 O11 C27 -130.1(8) 2_666 . . . ?
O2 La1 O11 C27 -14.6(8) . . . . ?
O12 La1 O11 C27 -4.0(7) . . . . ?
N2 La1 O11 C27 -82.8(8) . . . . ?
O1 La1 O11 C27 54.3(10) . . . . ?
N1 La1 O11 C27 -144.8(8) . . . . ?
La1 La1 O11 C27 114.4(8) 2_666 . . . ?
O6 La1 O12 C27 -84.4(8) . . . . ?
O1 La1 O12 C27 -54.6(9) 2_666 . . . ?
O7 La1 O12 C27 129.0(8) 2_666 . . . ?
O2 La1 O12 C27 175.3(8) . . . . ?
O11 La1 O12 C27 4.1(7) . . . . ?
N2 La1 O12 C27 94.5(8) . . . . ?
O1 La1 O12 C27 -150.0(7) . . . . ?
N1 La1 O12 C27 44.8(8) . . . . ?
La1 La1 O12 C27 -117.5(7) 2_666 . . . ?
La1 O2 C1 O1 -20.5(13) . . . . ?
La1 O2 C1 C2 165.8(11) . . . . ?
La1 O1 C1 O2 141.9(14) 2_666 . . . ?
La1 O1 C1 O2 18.9(12) . . . . ?
La1 O1 C1 C2 -44(3) 2_666 . . . ?
La1 O1 C1 C2 -167.3(11) . . . . ?
O2 C1 C2 C3 -136.9(13) . . . . ?
O1 C1 C2 C3 49.1(16) . . . . ?
O2 C1 C2 C7 42.6(18) . . . . ?
O1 C1 C2 C7 -131.4(13) . . . . ?
C7 C2 C3 C4 0.1(19) . . . . ?
C1 C2 C3 C4 179.6(11) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C4 O3 -179.6(11) . . . . ?
C8 O3 C4 C5 -165.2(13) . . . . ?
C8 O3 C4 C3 14.7(18) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
O3 C4 C5 C6 180.0(13) . . . . ?
C3 C4 C5 O4 177.6(12) . . . . ?
O3 C4 C5 O4 -2.5(19) . . . . ?
C10 O4 C5 C4 100.2(19) . . . . ?
C10 O4 C5 C6 -82(2) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
O4 C5 C6 C7 -178.3(12) . . . . ?
C4 C5 C6 O5 -179.7(13) . . . . ?
O4 C5 C6 O5 3(2) . . . . ?
C12 O5 C6 C5 -176.7(14) . . . . ?
C12 O5 C6 C7 4(2) . . . . ?
C5 C6 C7 C2 1(2) . . . . ?
O5 C6 C7 C2 -179.9(12) . . . . ?
C3 C2 C7 C6 -0.9(19) . . . . ?
C1 C2 C7 C6 179.6(12) . . . . ?
C4 O3 C8 C9 177.3(12) . . . . ?
C5 O4 C10 C11 159.1(17) . . . . ?
C6 O5 C12 C13 175.7(15) . . . . ?
La1 O7 C14 O6 -1(3) 2_666 . . . ?
La1 O7 C14 C15 -168.1(11) 2_666 . . . ?
La1 O6 C14 O7 11(3) . . . . ?
La1 O6 C14 C15 179.3(11) . . . . ?
O7 C14 C15 C20 170.3(18) . . . . ?
O6 C14 C15 C20 2(3) . . . . ?
O7 C14 C15 C16 -11(3) . . . . ?
O6 C14 C15 C16 -179.3(16) . . . . ?
C20 C15 C16 C17 -1(3) . . . . ?
C14 C15 C16 C17 -179.8(18) . . . . ?
C15 C16 C17 C18 0(4) . . . . ?
C15 C16 C17 O8 -179.4(19) . . . . ?
C21 O8 C17 C18 -175(2) . . . . ?
C21 O8 C17 C16 5(3) . . . . ?
C16 C17 C18 C19 0(4) . . . . ?
O8 C17 C18 C19 179(2) . . . . ?
C16 C17 C18 O9 -179(2) . . . . ?
O8 C17 C18 O9 0(4) . . . . ?
C23 O9 C18 C17 -160(3) . . . . ?
C23 O9 C18 C19 21(4) . . . . ?
C17 C18 C19 C20 1(4) . . . . ?
O9 C18 C19 C20 -180(2) . . . . ?
C17 C18 C19 O10 -179(2) . . . . ?
O9 C18 C19 O10 0(4) . . . . ?
C25 O10 C19 C18 -142(3) . . . . ?
C25 O10 C19 C20 37(3) . . . . ?
C18 C19 C20 C15 -2(4) . . . . ?
O10 C19 C20 C15 178(2) . . . . ?
C16 C15 C20 C19 2(3) . . . . ?
C14 C15 C20 C19 -179(2) . . . . ?
C17 O8 C21 C22 169(2) . . . . ?
C18 O9 C23 C24 172(3) . . . . ?
C19 O10 C25 C26 141(2) . . . . ?
La1 O12 C27 O11 -7.5(13) . . . . ?
La1 O12 C27 C28 175.3(11) . . . . ?
La1 O11 C27 O12 7.5(13) . . . . ?
La1 O11 C27 C28 -175.3(12) . . . . ?
O12 C27 C28 C29 170.7(14) . . . . ?
O11 C27 C28 C29 -7(2) . . . . ?
O12 C27 C28 C33 -9(2) . . . . ?
O11 C27 C28 C33 173.3(14) . . . . ?
C33 C28 C29 C30 0(2) . . . . ?
C27 C28 C29 C30 -179.9(15) . . . . ?
C28 C29 C30 C31 0(3) . . . . ?
C28 C29 C30 O13 -179.8(15) . . . . ?
C34 O13 C30 C31 152.6(17) . . . . ?
C34 O13 C30 C29 -27(2) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
O13 C30 C31 C32 179.1(16) . . . . ?
C29 C30 C31 O14 -179.2(16) . . . . ?
O13 C30 C31 O14 1(3) . . . . ?
C36 O14 C31 C30 -84(2) . . . . ?
C36 O14 C31 C32 97(2) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
O14 C31 C32 C33 179.6(16) . . . . ?
C30 C31 C32 O15 179.7(16) . . . . ?
O14 C31 C32 O15 -2(3) . . . . ?
C38 O15 C32 C31 171.1(17) . . . . ?
C38 O15 C32 C33 -10(3) . . . . ?
C31 C32 C33 C28 -1(3) . . . . ?
O15 C32 C33 C28 -179.3(16) . . . . ?
C29 C28 C33 C32 0(3) . . . . ?
C27 C28 C33 C32 -179.8(15) . . . . ?
C30 O13 C34 C35 -72(2) . . . . ?
C31 O14 C36 C37 167.4(19) . . . . ?
C32 O15 C38 C39 -165.0(17) . . . . ?
C44 N1 C40 C41 -0.7(18) . . . . ?
La1 N1 C40 C41 -176.6(10) . . . . ?
N1 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C41 C42 C43 C44 1.8(19) . . . . ?
C41 C42 C43 C50 178.9(13) . . . . ?
C40 N1 C44 C43 2.5(17) . . . . ?
La1 N1 C44 C43 178.4(9) . . . . ?
C40 N1 C44 C45 177.6(11) . . . . ?
La1 N1 C44 C45 -6.6(14) . . . . ?
C42 C43 C44 N1 -3.2(19) . . . . ?
C50 C43 C44 N1 179.7(12) . . . . ?
C42 C43 C44 C45 -178.1(12) . . . . ?
C50 C43 C44 C45 4.8(18) . . . . ?
C49 N2 C45 C46 5.0(19) . . . . ?
La1 N2 C45 C46 -172.4(10) . . . . ?
C49 N2 C45 C44 -177.4(12) . . . . ?
La1 N2 C45 C44 5.2(15) . . . . ?
N1 C44 C45 N2 0.9(17) . . . . ?
C43 C44 C45 N2 176.2(11) . . . . ?
N1 C44 C45 C46 178.6(11) . . . . ?
C43 C44 C45 C46 -6.1(18) . . . . ?
N2 C45 C46 C51 -177.5(12) . . . . ?
C44 C45 C46 C51 5(2) . . . . ?
N2 C45 C46 C47 -4.9(19) . . . . ?
C44 C45 C46 C47 177.5(12) . . . . ?
C51 C46 C47 C48 177.0(16) . . . . ?
C45 C46 C47 C48 5(2) . . . . ?
C46 C47 C48 C49 -5(3) . . . . ?
C45 N2 C49 C48 -4.3(19) . . . . ?
La1 N2 C49 C48 173.2(10) . . . . ?
C47 C48 C49 N2 4(2) . . . . ?
C42 C43 C50 C51 -179.0(14) . . . . ?
C44 C43 C50 C51 -2(2) . . . . ?
C43 C50 C51 C46 1(2) . . . . ?
C45 C46 C51 C50 -2(2) . . . . ?
C47 C46 C51 C50 -173.7(15) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.207 0.153 0.205 126.9 13.5
2 0.000 0.500 0.000 11.4 1.2
3 0.207 0.847 0.795 126.9 15.5
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.148
