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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_erlav
_database_code_depnum_ccdc_archive 'CCDC 1036694'
_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Er N5 O13'
_chemical_formula_weight         807.80

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Aba2

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

_cell_length_a                   17.572(5)
_cell_length_b                   54.043(16)
_cell_length_c                   9.580(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9098(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      29.15

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4812
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6001
_exptl_absorpt_correction_T_max  0.6001
_exptl_absorpt_process_details   'Numerical Absorption'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59128
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         29.15
_reflns_number_total             11965
_reflns_number_gt                10593
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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.

 Structure refinement and structure solution was found using a twinned
reflection data.

 Due to twinning reflection several restrains and constraints such as
DFIX, DANG, FLAT, SIMU, DELU, ISOR etc. were used for better convergence
of the structure.

 Hydrogen atoms were added based on the geometric position in the respective
atoms.

 All the non-hydrogen atoms were refined anisotropically except the disordered
atoms.

  The largest Q-peak with intensity 4.0 is very close to the Er(III) which is
unreliable, hence these Q-peaks were not treated further.  
;

_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)+(0.0708P)²+166.4591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         11965
_refine_ls_number_parameters     548
_refine_ls_number_restraints     377
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.1964
_refine_ls_wR_factor_gt          0.1851
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.155
_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
Er2 Er 0.5000 0.0000 -1.5241(3) 0.01644(14) Uani 1 2 d SD . .
Er1 Er 0.50442(2) 0.167682(12) 0.2751(3) 0.02868(15) Uani 1 1 d . A .
O11 O 0.6276(4) 0.16500(12) 0.2137(7) 0.0175(13) Uani 1 1 d U A .
O12 O 0.6022(4) 0.19877(13) 0.4003(8) 0.0247(15) Uani 1 1 d U A .
O31 O 0.3849(4) 0.16865(12) 0.1873(8) 0.0224(14) Uani 1 1 d U A .
O32 O 0.3967(4) 0.13389(13) 0.3763(8) 0.0230(14) Uani 1 1 d U . .
O51 O 0.5417(6) 0.12224(17) 0.2829(8) 0.063(3) Uani 1 1 d DU A .
O52 O 0.5045(4) 0.13691(13) 0.0834(9) 0.055(3) Uani 1 1 d DU A .
O53 O 0.5367(8) 0.09826(13) 0.1014(10) 0.072(3) Uani 1 1 d DU A .
N11 N 0.7234(5) 0.13881(14) 0.0654(9) 0.0179(16) Uani 1 1 d U . .
H11A H 0.6773 0.1440 0.0861 0.021 Uiso 1 1 calc R . .
N31 N 0.3011(5) 0.19383(15) 0.0133(9) 0.0230(18) Uani 1 1 d U A .
H31A H 0.3452 0.1885 0.0449 0.028 Uiso 1 1 calc R . .
N61 N 0.5011(3) 0.16521(13) 0.5635(6) 0.050(3) Uiso 1 1 d DU . .
O61 O 0.5456(5) 0.15138(16) 0.4974(9) 0.049(2) Uiso 1 1 d DU A .
O62 O 0.4550(5) 0.17869(16) 0.4989(9) 0.051(2) Uiso 1 1 d DU A .
O63 O 0.5027(6) 0.1656(3) 0.6943(6) 0.094(5) Uiso 1 1 d DU A .
N71 N 0.4859(6) 0.21309(16) 0.1507(10) 0.044(5) Uiso 0.60(2) 1 d PDU A 1
O71 O 0.5132(7) 0.1952(2) 0.0846(13) 0.032(4) Uiso 0.60(2) 1 d PDU A 1
O72 O 0.4628(10) 0.2101(3) 0.2734(11) 0.054(4) Uiso 0.60(2) 1 d PDU A 1
O73 O 0.4816(12) 0.2339(2) 0.0941(16) 0.068(6) Uiso 0.60(2) 1 d PDU A 1
O71A O 0.5063(12) 0.2111(4) 0.136(2) 0.059(8) Uiso 0.40(2) 1 d PDU A 2
N71A N 0.4618(9) 0.2210(3) 0.2222(15) 0.058(7) Uiso 0.40(2) 1 d PDU A 2
O72A O 0.4423(15) 0.2095(4) 0.330(2) 0.059(7) Uiso 0.40(2) 1 d PDU A 2
O73A O 0.4368(16) 0.2424(3) 0.200(3) 0.075(10) Uiso 0.40(2) 1 d PDU A 2
N51 N 0.5276(3) 0.11913(11) 0.1559(7) 0.056(3) Uani 1 1 d DU . .
C11 C 0.7637(3) 0.16776(10) 0.2409(7) 0.0195(19) Uani 1 1 d GU . .
C12 C 0.8252(2) 0.17852(11) 0.3091(7) 0.0199(19) Uani 1 1 d GU . .
H12A H 0.8756 0.1736 0.2861 0.024 Uiso 1 1 calc R . .
C13 C 0.8129(3) 0.19642(11) 0.4108(7) 0.021(2) Uani 1 1 d GU . .
H13A H 0.8549 0.2038 0.4574 0.025 Uiso 1 1 calc R . .
C14 C 0.7391(3) 0.20356(10) 0.4444(7) 0.0188(19) Uani 1 1 d GU A .
H14A H 0.7308 0.2158 0.5139 0.023 Uiso 1 1 calc R . .
C15 C 0.6777(2) 0.19279(11) 0.3762(7) 0.0179(18) Uani 1 1 d GU . .
C16 C 0.6899(3) 0.17489(10) 0.2745(7) 0.0153(16) Uani 1 1 d GU A .
C17 C 0.7787(6) 0.14950(18) 0.1348(10) 0.0183(19) Uani 1 1 d U . .
H17A H 0.8298 0.1451 0.1147 0.022 Uiso 1 1 calc R . .
C18 C 0.7272(4) 0.12030(12) -0.0373(8) 0.0227(19) Uani 1 1 d GU . .
C19 C 0.6599(3) 0.11291(15) -0.1008(9) 0.047(3) Uani 1 1 d GU . .
H19A H 0.6130 0.1203 -0.0743 0.056 Uiso 1 1 calc R . .
C20 C 0.6610(3) 0.09470(15) -0.2033(9) 0.045(3) Uani 1 1 d GU . .
H20A H 0.6150 0.0896 -0.2467 0.054 Uiso 1 1 calc R . .
C21 C 0.7296(4) 0.08388(13) -0.2422(8) 0.036(3) Uani 1 1 d GU . .
H21A H 0.7304 0.0714 -0.3122 0.043 Uiso 1 1 calc R . .
C22 C 0.7970(3) 0.09127(13) -0.1786(8) 0.037(3) Uani 1 1 d GU . .
H22A H 0.8438 0.0839 -0.2052 0.044 Uiso 1 1 calc R . .
C23 C 0.7958(3) 0.10948(13) -0.0762(8) 0.026(2) Uani 1 1 d GU . .
H23A H 0.8419 0.1145 -0.0327 0.031 Uiso 1 1 calc R . .
C24 C 0.5860(6) 0.21801(19) 0.5008(12) 0.026(2) Uani 1 1 d U . .
H24A H 0.5987 0.2121 0.5947 0.039 Uiso 1 1 calc R A .
H24B H 0.5318 0.2222 0.4969 0.039 Uiso 1 1 calc R . .
H24C H 0.6164 0.2327 0.4790 0.039 Uiso 1 1 calc R . .
C31 C 0.2493(4) 0.16627(11) 0.1855(7) 0.026(2) Uani 1 1 d GU A .
C32 C 0.1830(3) 0.15596(13) 0.2392(8) 0.026(2) Uani 1 1 d GU . .
H32A H 0.1349 0.1613 0.2056 0.032 Uiso 1 1 calc R . .
C33 C 0.1872(3) 0.13788(12) 0.3421(8) 0.028(2) Uani 1 1 d GU . .
H33A H 0.1419 0.1308 0.3788 0.034 Uiso 1 1 calc R . .
C34 C 0.2577(4) 0.13011(11) 0.3913(7) 0.024(2) Uani 1 1 d GU . .
H34A H 0.2606 0.1177 0.4616 0.028 Uiso 1 1 calc R . .
C35 C 0.3240(3) 0.14042(11) 0.3375(7) 0.0159(17) Uani 1 1 d GU A .
C36 C 0.3198(3) 0.15850(11) 0.2346(7) 0.0175(18) Uani 1 1 d GU . .
C37 C 0.2415(5) 0.18454(16) 0.0728(10) 0.0167(17) Uani 1 1 d U . .
H37A H 0.1923 0.1896 0.0435 0.020 Uiso 1 1 calc R A .
C38 C 0.3045(4) 0.21126(12) -0.0951(7) 0.026(2) Uani 1 1 d GU . .
C39 C 0.3750(3) 0.21541(13) -0.1567(8) 0.027(2) Uani 1 1 d GU A .
H39A H 0.4185 0.2067 -0.1246 0.033 Uiso 1 1 calc R . .
C40 C 0.3817(3) 0.23231(14) -0.2654(8) 0.036(3) Uani 1 1 d GU A .
H40A H 0.4299 0.2351 -0.3075 0.043 Uiso 1 1 calc R . .
C41 C 0.3180(4) 0.24506(13) -0.3125(8) 0.037(3) Uani 1 1 d GU A .
H41A H 0.3226 0.2566 -0.3868 0.044 Uiso 1 1 calc R . .
C42 C 0.2475(4) 0.24091(14) -0.2509(8) 0.037(3) Uani 1 1 d GU A .
H42A H 0.2040 0.2496 -0.2831 0.044 Uiso 1 1 calc R . .
C43 C 0.2408(3) 0.22401(14) -0.1422(8) 0.030(2) Uani 1 1 d GU A .
H43A H 0.1926 0.2212 -0.1001 0.036 Uiso 1 1 calc R . .
C44 C 0.4050(7) 0.1134(2) 0.4674(13) 0.033(2) Uani 1 1 d U . .
H44A H 0.3762 0.1164 0.5533 0.050 Uiso 1 1 calc R . .
H44B H 0.4589 0.1111 0.4901 0.050 Uiso 1 1 calc R . .
H44C H 0.3855 0.0984 0.4216 0.050 Uiso 1 1 calc R . .
O112 O 0.5266(4) 0.02644(13) -1.7382(9) 0.0231(14) Uani 1 1 d U . .
C111 C 0.7204(3) 0.00519(10) -1.7677(7) 0.0166(18) Uani 1 1 d GU . .
C112 C 0.7483(3) 0.01856(11) -1.8806(7) 0.0184(19) Uani 1 1 d GU . .
H11B H 0.7994 0.0163 -1.9103 0.022 Uiso 1 1 calc R . .
C113 C 0.7016(3) 0.03527(11) -1.9499(6) 0.023(2) Uani 1 1 d GU . .
H11C H 0.7207 0.0444 -2.0270 0.027 Uiso 1 1 calc R . .
C114 C 0.6268(3) 0.03861(11) -1.9063(7) 0.025(2) Uani 1 1 d GU . .
H11D H 0.5948 0.0500 -1.9537 0.030 Uiso 1 1 calc R . .
C115 C 0.5988(3) 0.02525(11) -1.7935(7) 0.0149(17) Uani 1 1 d GU . .
C116 C 0.6456(3) 0.00853(10) -1.7242(6) 0.0158(16) Uani 1 1 d GU . .
C124 C 0.4721(7) 0.0417(2) -1.8153(13) 0.031(2) Uani 1 1 d U . .
H12B H 0.4913 0.0587 -1.8216 0.047 Uiso 1 1 calc R . .
H12C H 0.4231 0.0416 -1.7665 0.047 Uiso 1 1 calc R . .
H12D H 0.4654 0.0349 -1.9094 0.047 Uiso 1 1 calc R . .
C117 C 0.7689(5) -0.01272(15) -1.7070(9) 0.0139(16) Uani 1 1 d U . .
H11E H 0.8206 -0.0135 -1.7358 0.017 Uiso 1 1 calc R . .
C118 C 0.7831(3) -0.04863(9) -1.5502(7) 0.0172(18) Uani 1 1 d G . .
C119 C 0.7484(3) -0.06005(11) -1.4368(7) 0.022(2) Uani 1 1 d G . .
H11F H 0.7007 -0.0542 -1.4037 0.026 Uiso 1 1 calc R . .
C120 C 0.7836(4) -0.08001(10) -1.3718(6) 0.020(2) Uani 1 1 d G . .
H12E H 0.7599 -0.0878 -1.2943 0.024 Uiso 1 1 calc R . .
C121 C 0.8533(4) -0.08855(10) -1.4202(7) 0.023(2) Uani 1 1 d G . .
H12F H 0.8773 -0.1022 -1.3758 0.028 Uiso 1 1 calc R . .
C122 C 0.8880(3) -0.07713(12) -1.5336(8) 0.027(2) Uani 1 1 d G . .
H12G H 0.9357 -0.0830 -1.5667 0.033 Uiso 1 1 calc R . .
C123 C 0.8529(3) -0.05717(11) -1.5986(7) 0.0204(19) Uani 1 1 d G . .
H12H H 0.8766 -0.0494 -1.6761 0.024 Uiso 1 1 calc R . .
N111 N 0.7443(5) -0.02844(15) -1.6112(9) 0.0201(16) Uani 1 1 d U . .
H11G H 0.6975 -0.0260 -1.5816 0.024 Uiso 1 1 calc R . .
N151 N 0.5051(3) 0.05041(8) -1.4405(6) 0.035(2) Uani 1 1 d DU . .
O111 O 0.6171(3) -0.00392(10) -1.6123(7) 0.0099(11) Uani 1 1 d U . .
O151 O 0.4457(3) 0.04274(10) -1.4987(8) 0.0244(16) Uani 1 1 d DU . .
O152 O 0.5630(3) 0.03690(11) -1.4358(9) 0.0276(16) Uani 1 1 d DU . .
O153 O 0.5065(5) 0.07154(12) -1.3868(12) 0.065(4) Uani 1 1 d DU . .
O161 O 0.4472(2) 0.00846(14) -1.3039(3) 0.0361(18) Uani 1 1 d DU . .
N161 N 0.5000 0.0000 -1.2324(3) 0.022(2) Uani 1 2 d SDU . .
O163 O 0.5000 0.0000 -1.1029(3) 0.044(3) Uani 1 2 d SDU . .


_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
Er2 O111 2.234(6) . ?
Er2 O111 2.234(6) 4_655 ?
Er2 O161 2.3490(12) . ?
Er2 O161 2.3490(12) 4_655 ?
Er2 O152 2.432(6) . ?
Er2 O152 2.433(6) 4_655 ?
Er2 O151 2.511(5) . ?
Er2 O151 2.511(5) 4_655 ?
Er2 O112 2.543(7) . ?
Er2 O112 2.543(7) 4_655 ?
Er2 N161 2.7941(13) . ?
Er2 N151 2.841(4) 4_655 ?
Er1 O11 2.247(7) . ?
Er1 O31 2.262(7) . ?
Er1 O71 2.358(13) . ?
Er1 O62 2.388(9) . ?
Er1 O72 2.409(14) . ?
Er1 O61 2.415(9) . ?
Er1 O52 2.478(9) . ?
Er1 O51 2.543(9) . ?
Er1 O72A 2.56(2) . ?
Er1 O12 2.685(7) . ?
Er1 O71A 2.70(2) . ?
Er1 N71 2.747(9) . ?
O11 C16 1.352(8) . ?
O12 C15 1.385(8) . ?
O12 C24 1.445(12) . ?
O31 C36 1.348(8) . ?
O32 C35 1.376(8) . ?
O32 C44 1.419(13) . ?
O51 N51 1.2533(10) . ?
O52 N51 1.2531(9) . ?
O53 N51 1.2531(10) . ?
N11 C17 1.311(12) . ?
N11 C18 1.404(9) . ?
N11 H11A 0.8800 . ?
N31 C37 1.293(12) . ?
N31 C38 1.404(10) . ?
N31 H31A 0.8800 . ?
N61 O61 1.2532(9) . ?
N61 O63 1.2531(10) . ?
N61 O62 1.2530(9) . ?
N71 O72 1.2531(10) . ?
N71 O73 1.2531(10) . ?
N71 O71 1.2533(9) . ?
O71A N71A 1.2531(9) . ?
N71A O72A 1.2531(10) . ?
N71A O73A 1.2532(10) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 C17 1.441(10) . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C17 H17A 0.9500 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C37 1.469(10) . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C37 H37A 0.9500 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O112 C115 1.378(8) . ?
O112 C124 1.463(14) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 C117 1.416(9) . ?
C112 C113 1.3900 . ?
C112 H11B 0.9500 . ?
C113 C114 1.3900 . ?
C113 H11C 0.9500 . ?
C114 C115 1.3900 . ?
C114 H11D 0.9500 . ?
C115 C116 1.3900 . ?
C116 O111 1.361(7) . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C117 N111 1.324(11) . ?
C117 H11E 0.9500 . ?
C118 C119 1.3900 . ?
C118 C123 1.3900 . ?
C118 N111 1.413(9) . ?
C119 C120 1.3900 . ?
C119 H11F 0.9500 . ?
C120 C121 1.3900 . ?
C120 H12E 0.9500 . ?
C121 C122 1.3900 . ?
C121 H12F 0.9500 . ?
C122 C123 1.3900 . ?
C122 H12G 0.9500 . ?
C123 H12H 0.9500 . ?
N111 H11G 0.8800 . ?
N151 O153 1.2530(10) . ?
N151 O151 1.2531(9) . ?
N151 O152 1.2533(9) . ?
O161 N161 1.2406(9) . ?
N161 O163 1.2406(10) . ?
N161 O161 1.2407(9) 4_655 ?

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
O111 Er2 O111 135.5(3) . 4_655 ?
O111 Er2 O161 136.22(19) . . ?
O111 Er2 O161 87.57(18) 4_655 . ?
O111 Er2 O161 87.57(18) . 4_655 ?
O111 Er2 O161 136.22(19) 4_655 4_655 ?
O161 Er2 O161 52.25(6) . 4_655 ?
O111 Er2 O152 77.9(2) . . ?
O111 Er2 O152 118.22(17) 4_655 . ?
O161 Er2 O152 73.0(3) . . ?
O161 Er2 O152 70.6(3) 4_655 . ?
O111 Er2 O152 118.22(17) . 4_655 ?
O111 Er2 O152 77.9(2) 4_655 4_655 ?
O161 Er2 O152 70.6(3) . 4_655 ?
O161 Er2 O152 73.0(3) 4_655 4_655 ?
O152 Er2 O152 139.3(4) . 4_655 ?
O111 Er2 O151 118.3(2) . . ?
O111 Er2 O151 66.40(17) 4_655 . ?
O161 Er2 O151 65.4(2) . . ?
O161 Er2 O151 104.0(2) 4_655 . ?
O152 Er2 O151 52.05(8) . . ?
O152 Er2 O151 123.20(16) 4_655 . ?
O111 Er2 O151 66.40(17) . 4_655 ?
O111 Er2 O151 118.3(2) 4_655 4_655 ?
O161 Er2 O151 104.0(2) . 4_655 ?
O161 Er2 O151 65.4(2) 4_655 4_655 ?
O152 Er2 O151 123.20(16) . 4_655 ?
O152 Er2 O151 52.05(8) 4_655 4_655 ?
O151 Er2 O151 168.9(3) . 4_655 ?
O111 Er2 O112 65.1(2) . . ?
O111 Er2 O112 79.1(2) 4_655 . ?
O161 Er2 O112 133.4(2) . . ?
O161 Er2 O112 139.6(2) 4_655 . ?
O152 Er2 O112 74.7(2) . . ?
O152 Er2 O112 145.5(2) 4_655 . ?
O151 Er2 O112 68.3(2) . . ?
O151 Er2 O112 121.7(2) 4_655 . ?
O111 Er2 O112 79.1(2) . 4_655 ?
O111 Er2 O112 65.1(2) 4_655 4_655 ?
O161 Er2 O112 139.6(3) . 4_655 ?
O161 Er2 O112 133.4(2) 4_655 4_655 ?
O152 Er2 O112 145.5(2) . 4_655 ?
O152 Er2 O112 74.7(2) 4_655 4_655 ?
O151 Er2 O112 121.7(2) . 4_655 ?
O151 Er2 O112 68.3(2) 4_655 4_655 ?
O112 Er2 O112 72.5(3) . 4_655 ?
O111 Er2 N161 112.24(16) . . ?
O111 Er2 N161 112.24(16) 4_655 . ?
O161 Er2 N161 26.13(3) . . ?
O161 Er2 N161 26.13(3) 4_655 . ?
O152 Er2 N161 69.66(19) . . ?
O152 Er2 N161 69.66(19) 4_655 . ?
O151 Er2 N161 84.44(17) . . ?
O151 Er2 N161 84.44(17) 4_655 . ?
O112 Er2 N161 143.76(16) . . ?
O112 Er2 N161 143.76(16) 4_655 . ?
O111 Er2 N151 92.56(16) . 4_655 ?
O111 Er2 N151 99.72(18) 4_655 4_655 ?
O161 Er2 N151 85.5(2) . 4_655 ?
O161 Er2 N151 64.7(2) 4_655 4_655 ?
O152 Er2 N151 134.6(2) . 4_655 ?
O152 Er2 N151 26.05(5) 4_655 4_655 ?
O151 Er2 N151 147.45(19) . 4_655 ?
O151 Er2 N151 26.16(5) 4_655 4_655 ?
O112 Er2 N151 140.54(19) . 4_655 ?
O112 Er2 N151 71.5(2) 4_655 4_655 ?
N161 Er2 N151 73.62(11) . 4_655 ?
O11 Er1 O31 142.9(3) . . ?
O11 Er1 O71 77.0(3) . . ?
O31 Er1 O71 76.0(4) . . ?
O11 Er1 O62 127.0(3) . . ?
O31 Er1 O62 89.5(3) . . ?
O71 Er1 O62 124.2(3) . . ?
O11 Er1 O72 110.6(4) . . ?
O31 Er1 O72 72.2(5) . . ?
O71 Er1 O72 54.2(2) . . ?
O62 Er1 O72 70.0(3) . . ?
O11 Er1 O61 85.4(2) . . ?
O31 Er1 O61 127.9(3) . . ?
O71 Er1 O61 153.2(4) . . ?
O62 Er1 O61 53.71(14) . . ?
O72 Er1 O61 116.4(4) . . ?
O11 Er1 O52 76.2(2) . . ?
O31 Er1 O52 75.0(2) . . ?
O71 Er1 O52 81.3(3) . . ?
O62 Er1 O52 146.4(3) . . ?
O72 Er1 O52 129.4(4) . . ?
O61 Er1 O52 114.1(3) . . ?
O11 Er1 O51 72.4(3) . . ?
O31 Er1 O51 105.8(3) . . ?
O71 Er1 O51 127.9(3) . . ?
O62 Er1 O51 107.9(3) . . ?
O72 Er1 O51 177.0(4) . . ?
O61 Er1 O51 62.9(3) . . ?
O52 Er1 O51 51.20(12) . . ?
O11 Er1 O72A 121.4(6) . . ?
O31 Er1 O72A 70.2(7) . . ?
O71 Er1 O72A 68.4(4) . . ?
O62 Er1 O72A 56.0(4) . . ?
O72 Er1 O72A 14.7(4) . . ?
O61 Er1 O72A 105.5(5) . . ?
O52 Er1 O72A 138.1(6) . . ?
O51 Er1 O72A 162.7(4) . . ?
O11 Er1 O12 62.7(2) . . ?
O31 Er1 O12 138.2(2) . . ?
O71 Er1 O12 84.8(3) . . ?
O62 Er1 O12 71.1(3) . . ?
O72 Er1 O12 66.5(5) . . ?
O61 Er1 O12 69.1(3) . . ?
O52 Er1 O12 138.6(3) . . ?
O51 Er1 O12 115.2(3) . . ?
O72A Er1 O12 68.2(7) . . ?
O11 Er1 O71A 85.2(4) . . ?
O31 Er1 O71A 78.9(5) . . ?
O71 Er1 O71A 21.6(5) . . ?
O62 Er1 O71A 103.3(4) . . ?
O72 Er1 O71A 34.0(4) . . ?
O61 Er1 O71A 138.4(6) . . ?
O52 Er1 O71A 102.7(5) . . ?
O51 Er1 O71A 148.4(4) . . ?
O72A Er1 O71A 48.6(3) . . ?
O12 Er1 O71A 70.6(6) . . ?
O11 Er1 N71 93.3(3) . . ?
O31 Er1 N71 73.0(3) . . ?
O71 Er1 N71 27.07(10) . . ?
O62 Er1 N71 97.1(3) . . ?
O72 Er1 N71 27.12(10) . . ?
O61 Er1 N71 138.1(3) . . ?
O52 Er1 N71 106.1(3) . . ?
O51 Er1 N71 155.0(3) . . ?
O72A Er1 N71 41.5(4) . . ?
O12 Er1 N71 73.2(3) . . ?
O71A Er1 N71 8.3(4) . . ?
C16 O11 Er1 130.0(5) . . ?
C15 O12 C24 117.9(7) . . ?
C15 O12 Er1 113.1(4) . . ?
C24 O12 Er1 128.5(6) . . ?
C36 O31 Er1 130.8(5) . . ?
C35 O32 C44 117.5(8) . . ?
C35 O32 Er1 111.5(4) . . ?
C44 O32 Er1 130.8(6) . . ?
N51 O51 Er1 92.9(4) . . ?
N51 O52 Er1 96.0(4) . . ?
C17 N11 C18 129.3(8) . . ?
C17 N11 H11A 115.3 . . ?
C18 N11 H11A 115.3 . . ?
C37 N31 C38 128.4(9) . . ?
C37 N31 H31A 115.8 . . ?
C38 N31 H31A 115.8 . . ?
O61 N61 O63 120.03(10) . . ?
O61 N61 O62 119.97(10) . . ?
O63 N61 O62 120.00(10) . . ?
O61 N61 Er1 60.7(3) . . ?
O63 N61 Er1 175.6(5) . . ?
O62 N61 Er1 59.5(3) . . ?
N61 O61 Er1 92.4(3) . . ?
N61 O62 Er1 93.7(3) . . ?
O72 N71 O73 120.01(10) . . ?
O72 N71 O71 119.99(10) . . ?
O73 N71 O71 119.99(11) . . ?
O72 N71 Er1 61.2(5) . . ?
O73 N71 Er1 176.6(8) . . ?
O71 N71 Er1 58.9(5) . . ?
N71 O71 Er1 94.0(5) . . ?
N71 O72 Er1 91.7(5) . . ?
N71A O71A Er1 92.3(9) . . ?
O71A N71A O72A 120.01(10) . . ?
O71A N71A O73A 120.00(10) . . ?
O72A N71A O73A 119.99(10) . . ?
N71A O72A Er1 98.7(9) . . ?
O52 N51 O53 120.02(10) . . ?
O52 N51 O51 119.99(10) . . ?
O53 N51 O51 119.99(10) . . ?
O52 N51 Er1 58.5(3) . . ?
O53 N51 Er1 178.5(4) . . ?
O51 N51 Er1 61.5(3) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C17 118.5(6) . . ?
C16 C11 C17 121.5(5) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
O12 C15 C16 115.3(5) . . ?
O12 C15 C14 124.7(5) . . ?
C16 C15 C14 120.0 . . ?
O11 C16 C15 116.8(5) . . ?
O11 C16 C11 123.1(5) . . ?
C15 C16 C11 120.0 . . ?
N11 C17 C11 121.7(9) . . ?
N11 C17 H17A 119.2 . . ?
C11 C17 H17A 119.2 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 N11 118.1(6) . . ?
C23 C18 N11 121.9(6) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C18 C23 H23A 120.0 . . ?
O12 C24 H24A 109.5 . . ?
O12 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O12 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C37 117.6(5) . . ?
C36 C31 C37 122.3(5) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
O32 C35 C34 125.1(5) . . ?
O32 C35 C36 114.9(5) . . ?
C34 C35 C36 120.0 . . ?
O31 C36 C35 118.7(5) . . ?
O31 C36 C31 121.3(5) . . ?
C35 C36 C31 120.0 . . ?
N31 C37 C31 120.6(8) . . ?
N31 C37 H37A 119.7 . . ?
C31 C37 H37A 119.7 . . ?
C39 C38 C43 120.0 . . ?
C39 C38 N31 117.4(6) . . ?
C43 C38 N31 122.6(6) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C38 C43 H43A 120.0 . . ?
O32 C44 H44A 109.5 . . ?
O32 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O32 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C115 O112 C124 115.8(7) . . ?
C115 O112 Er2 116.9(5) . . ?
C124 O112 Er2 127.1(6) . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C117 117.5(5) . . ?
C116 C111 C117 122.4(5) . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H11B 120.0 . . ?
C113 C112 H11B 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H11C 120.0 . . ?
C112 C113 H11C 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H11D 120.0 . . ?
C113 C114 H11D 120.0 . . ?
O112 C115 C116 113.1(5) . . ?
O112 C115 C114 126.9(5) . . ?
C116 C115 C114 120.0 . . ?
O111 C116 C115 118.6(4) . . ?
O111 C116 C111 121.4(4) . . ?
C115 C116 C111 120.0 . . ?
O112 C124 H12B 109.5 . . ?
O112 C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
O112 C124 H12D 109.5 . . ?
H12B C124 H12D 109.5 . . ?
H12C C124 H12D 109.5 . . ?
N111 C117 C111 121.8(8) . . ?
N111 C117 H11E 119.1 . . ?
C111 C117 H11E 119.1 . . ?
C119 C118 C123 120.0 . . ?
C119 C118 N111 117.1(5) . . ?
C123 C118 N111 122.9(5) . . ?
C118 C119 C120 120.0 . . ?
C118 C119 H11F 120.0 . . ?
C120 C119 H11F 120.0 . . ?
C121 C120 C119 120.0 . . ?
C121 C120 H12E 120.0 . . ?
C119 C120 H12E 120.0 . . ?
C120 C121 C122 120.0 . . ?
C120 C121 H12F 120.0 . . ?
C122 C121 H12F 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H12G 120.0 . . ?
C121 C122 H12G 120.0 . . ?
C122 C123 C118 120.0 . . ?
C122 C123 H12H 120.0 . . ?
C118 C123 H12H 120.0 . . ?
C117 N111 C118 128.7(8) . . ?
C117 N111 H11G 115.7 . . ?
C118 N111 H11G 115.7 . . ?
O153 N151 O151 120.03(10) . . ?
O153 N151 O152 120.02(10) . . ?
O151 N151 O152 119.95(10) . . ?
O153 N151 Er2 172.1(4) . . ?
O151 N151 Er2 62.1(2) . . ?
O152 N151 Er2 58.5(2) . . ?
C116 O111 Er2 126.2(4) . . ?
N151 O151 Er2 91.8(2) . . ?
N151 O152 Er2 95.5(2) . . ?
N161 O161 Er2 97.39(8) . . ?
O163 N161 O161 123.52(6) . . ?
O163 N161 O161 123.51(6) . 4_655 ?
O161 N161 O161 112.97(12) . 4_655 ?
O163 N161 Er2 180.000(2) . . ?
O161 N161 Er2 56.48(6) . . ?
O161 N161 Er2 56.49(6) 4_655 . ?

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
O31 Er1 O11 C16 147.8(6) . . . . ?
O71 Er1 O11 C16 103.6(7) . . . . ?
O62 Er1 O11 C16 -19.6(7) . . . . ?
O72 Er1 O11 C16 60.4(7) . . . . ?
O61 Er1 O11 C16 -56.1(6) . . . . ?
O52 Er1 O11 C16 -172.3(7) . . . . ?
O51 Er1 O11 C16 -119.1(7) . . . . ?
O72A Er1 O11 C16 49.3(9) . . . . ?
O12 Er1 O11 C16 12.8(6) . . . . ?
O71A Er1 O11 C16 83.4(8) . . . . ?
N71 Er1 O11 C16 81.9(6) . . . . ?
O11 Er1 O12 C15 -11.4(5) . . . . ?
O31 Er1 O12 C15 -151.7(5) . . . . ?
O71 Er1 O12 C15 -89.4(6) . . . . ?
O62 Er1 O12 C15 141.8(6) . . . . ?
O72 Er1 O12 C15 -142.4(6) . . . . ?
O61 Er1 O12 C15 84.3(5) . . . . ?
O52 Er1 O12 C15 -18.8(7) . . . . ?
O51 Er1 O12 C15 40.3(6) . . . . ?
O72A Er1 O12 C15 -158.2(7) . . . . ?
O71A Er1 O12 C15 -106.0(6) . . . . ?
N71 Er1 O12 C15 -114.3(6) . . . . ?
O11 Er1 O12 C24 177.7(8) . . . . ?
O31 Er1 O12 C24 37.4(9) . . . . ?
O71 Er1 O12 C24 99.7(8) . . . . ?
O62 Er1 O12 C24 -29.1(7) . . . . ?
O72 Er1 O12 C24 46.7(8) . . . . ?
O61 Er1 O12 C24 -86.5(7) . . . . ?
O52 Er1 O12 C24 170.3(7) . . . . ?
O51 Er1 O12 C24 -130.6(7) . . . . ?
O72A Er1 O12 C24 30.9(8) . . . . ?
O71A Er1 O12 C24 83.1(8) . . . . ?
N71 Er1 O12 C24 74.8(8) . . . . ?
O11 Er1 O31 C36 141.7(6) . . . . ?
O71 Er1 O31 C36 -173.9(7) . . . . ?
O62 Er1 O31 C36 -48.4(7) . . . . ?
O72 Er1 O31 C36 -117.5(7) . . . . ?
O61 Er1 O31 C36 -7.6(8) . . . . ?
O52 Er1 O31 C36 101.5(7) . . . . ?
O51 Er1 O31 C36 60.1(7) . . . . ?
O72A Er1 O31 C36 -102.2(8) . . . . ?
O12 Er1 O31 C36 -108.6(7) . . . . ?
O71A Er1 O31 C36 -152.0(8) . . . . ?
N71 Er1 O31 C36 -146.0(7) . . . . ?
O11 Er1 O32 C35 -151.2(5) . . . . ?
O31 Er1 O32 C35 -14.0(5) . . . . ?
O71 Er1 O32 C35 -26.9(7) . . . . ?
O62 Er1 O32 C35 89.0(5) . . . . ?
O72 Er1 O32 C35 36.3(7) . . . . ?
O61 Er1 O32 C35 147.0(6) . . . . ?
O52 Er1 O32 C35 -92.4(5) . . . . ?
O51 Er1 O32 C35 -143.9(6) . . . . ?
O72A Er1 O32 C35 44.8(8) . . . . ?
O12 Er1 O32 C35 116.5(5) . . . . ?
O71A Er1 O32 C35 5.0(9) . . . . ?
N71 Er1 O32 C35 10.0(7) . . . . ?
O11 Er1 O32 C44 34.9(9) . . . . ?
O31 Er1 O32 C44 172.2(9) . . . . ?
O71 Er1 O32 C44 159.3(8) . . . . ?
O62 Er1 O32 C44 -84.8(8) . . . . ?
O72 Er1 O32 C44 -137.5(9) . . . . ?
O61 Er1 O32 C44 -26.8(8) . . . . ?
O52 Er1 O32 C44 93.8(8) . . . . ?
O51 Er1 O32 C44 42.3(8) . . . . ?
O72A Er1 O32 C44 -129.0(10) . . . . ?
O12 Er1 O32 C44 -57.3(9) . . . . ?
O71A Er1 O32 C44 -168.8(10) . . . . ?
N71 Er1 O32 C44 -163.8(8) . . . . ?
O11 Er1 O51 N51 -86.6(5) . . . . ?
O31 Er1 O51 N51 54.7(5) . . . . ?
O71 Er1 O51 N51 -29.7(7) . . . . ?
O62 Er1 O51 N51 149.4(5) . . . . ?
O72 Er1 O51 N51 102(8) . . . . ?
O61 Er1 O51 N51 179.6(6) . . . . ?
O52 Er1 O51 N51 -0.3(3) . . . . ?
O72A Er1 O51 N51 129(2) . . . . ?
O12 Er1 O51 N51 -133.6(4) . . . . ?
O71A Er1 O51 N51 -39.8(13) . . . . ?
N71 Er1 O51 N51 -28.9(10) . . . . ?
O11 Er1 O52 N51 78.6(4) . . . . ?
O31 Er1 O52 N51 -125.0(5) . . . . ?
O71 Er1 O52 N51 157.3(5) . . . . ?
O62 Er1 O52 N51 -59.9(6) . . . . ?
O72 Er1 O52 N51 -175.9(6) . . . . ?
O61 Er1 O52 N51 0.2(5) . . . . ?
O51 Er1 O52 N51 0.3(3) . . . . ?
O72A Er1 O52 N51 -159.4(8) . . . . ?
O12 Er1 O52 N51 85.4(5) . . . . ?
O71A Er1 O52 N51 160.3(6) . . . . ?
N71 Er1 O52 N51 168.1(4) . . . . ?
O11 Er1 N61 O61 -40.7(5) . . . . ?
O31 Er1 N61 O61 135.0(5) . . . . ?
O71 Er1 N61 O61 -130.7(7) . . . . ?
O62 Er1 N61 O61 174.9(6) . . . . ?
O72 Er1 N61 O61 -153.1(7) . . . . ?
O52 Er1 N61 O61 45.8(6) . . . . ?
O51 Er1 N61 O61 29.6(5) . . . . ?
O72A Er1 N61 O61 -160.7(8) . . . . ?
O12 Er1 N61 O61 -90.3(5) . . . . ?
O71A Er1 N61 O61 -135.3(7) . . . . ?
N71 Er1 N61 O61 -143.7(5) . . . . ?
O11 Er1 N61 O63 60(4) . . . . ?
O31 Er1 N61 O63 -124(4) . . . . ?
O71 Er1 N61 O63 -30(4) . . . . ?
O62 Er1 N61 O63 -84(4) . . . . ?
O72 Er1 N61 O63 -52(4) . . . . ?
O61 Er1 N61 O63 101(4) . . . . ?
O52 Er1 N61 O63 147(4) . . . . ?
O51 Er1 N61 O63 131(4) . . . . ?
O72A Er1 N61 O63 -60(4) . . . . ?
O12 Er1 N61 O63 11(4) . . . . ?
O71A Er1 N61 O63 -34(4) . . . . ?
N71 Er1 N61 O63 -43(4) . . . . ?
O11 Er1 N61 O62 144.3(5) . . . . ?
O31 Er1 N61 O62 -40.0(5) . . . . ?
O71 Er1 N61 O62 54.4(7) . . . . ?
O72 Er1 N61 O62 32.0(7) . . . . ?
O61 Er1 N61 O62 -174.9(6) . . . . ?
O52 Er1 N61 O62 -129.1(6) . . . . ?
O51 Er1 N61 O62 -145.3(6) . . . . ?
O72A Er1 N61 O62 24.4(8) . . . . ?
O12 Er1 N61 O62 94.8(5) . . . . ?
O71A Er1 N61 O62 49.8(7) . . . . ?
N71 Er1 N61 O62 41.3(6) . . . . ?
O63 N61 O61 Er1 -175.0(6) . . . . ?
O62 N61 O61 Er1 5.0(6) . . . . ?
O11 Er1 O61 N61 141.0(5) . . . . ?
O31 Er1 O61 N61 -57.0(6) . . . . ?
O71 Er1 O61 N61 92.4(8) . . . . ?
O62 Er1 O61 N61 -2.8(3) . . . . ?
O72 Er1 O61 N61 30.3(7) . . . . ?
O52 Er1 O61 N61 -146.3(4) . . . . ?
O51 Er1 O61 N61 -146.4(6) . . . . ?
O72A Er1 O61 N61 19.7(8) . . . . ?
O12 Er1 O61 N61 78.5(5) . . . . ?
O71A Er1 O61 N61 63.7(8) . . . . ?
N71 Er1 O61 N61 51.2(7) . . . . ?
O61 N61 O62 Er1 -5.1(6) . . . . ?
O63 N61 O62 Er1 175.0(6) . . . . ?
O11 Er1 O62 N61 -44.5(6) . . . . ?
O31 Er1 O62 N61 143.1(5) . . . . ?
O71 Er1 O62 N61 -144.3(5) . . . . ?
O72 Er1 O62 N61 -145.7(7) . . . . ?
O61 Er1 O62 N61 2.8(3) . . . . ?
O52 Er1 O62 N61 81.9(7) . . . . ?
O51 Er1 O62 N61 36.6(6) . . . . ?
O72A Er1 O62 N61 -150.7(10) . . . . ?
O12 Er1 O62 N61 -74.7(5) . . . . ?
O71A Er1 O62 N61 -138.4(7) . . . . ?
N71 Er1 O62 N61 -144.1(5) . . . . ?
O11 Er1 N71 O72 -131.3(9) . . . . ?
O31 Er1 N71 O72 83.9(9) . . . . ?
O71 Er1 N71 O72 176.3(9) . . . . ?
O62 Er1 N71 O72 -3.4(9) . . . . ?
O61 Er1 N71 O72 -44.5(9) . . . . ?
O52 Er1 N71 O72 152.1(9) . . . . ?
O51 Er1 N71 O72 175.0(11) . . . . ?
O72A Er1 N71 O72 4.8(16) . . . . ?
O12 Er1 N71 O72 -71.1(9) . . . . ?
O71A Er1 N71 O72 -142(4) . . . . ?
O11 Er1 N71 O73 -19(9) . . . . ?
O31 Er1 N71 O73 -164(9) . . . . ?
O71 Er1 N71 O73 -72(10) . . . . ?
O62 Er1 N71 O73 109(9) . . . . ?
O72 Er1 N71 O73 112(9) . . . . ?
O61 Er1 N71 O73 68(9) . . . . ?
O52 Er1 N71 O73 -96(9) . . . . ?
O51 Er1 N71 O73 -73(9) . . . . ?
O72A Er1 N71 O73 117(10) . . . . ?
O12 Er1 N71 O73 41(9) . . . . ?
O71A Er1 N71 O73 -30(10) . . . . ?
O11 Er1 N71 O71 52.4(7) . . . . ?
O31 Er1 N71 O71 -92.4(7) . . . . ?
O62 Er1 N71 O71 -179.7(7) . . . . ?
O72 Er1 N71 O71 -176.3(9) . . . . ?
O61 Er1 N71 O71 139.2(7) . . . . ?
O52 Er1 N71 O71 -24.2(7) . . . . ?
O51 Er1 N71 O71 -1.3(10) . . . . ?
O72A Er1 N71 O71 -171.5(13) . . . . ?
O12 Er1 N71 O71 112.6(7) . . . . ?
O71A Er1 N71 O71 42(4) . . . . ?
O72 N71 O71 Er1 -3.7(9) . . . . ?
O73 N71 O71 Er1 176.3(9) . . . . ?
O11 Er1 O71 N71 -125.7(7) . . . . ?
O31 Er1 O71 N71 80.0(7) . . . . ?
O62 Er1 O71 N71 0.4(8) . . . . ?
O72 Er1 O71 N71 2.1(5) . . . . ?
O61 Er1 O71 N71 -75.6(9) . . . . ?
O52 Er1 O71 N71 156.6(7) . . . . ?
O51 Er1 O71 N71 179.3(6) . . . . ?
O72A Er1 O71 N71 6.1(10) . . . . ?
O12 Er1 O71 N71 -62.5(6) . . . . ?
O71A Er1 O71 N71 -15.3(16) . . . . ?
O73 N71 O72 Er1 -176.4(9) . . . . ?
O71 N71 O72 Er1 3.7(9) . . . . ?
O11 Er1 O72 N71 53.3(9) . . . . ?
O31 Er1 O72 N71 -87.5(8) . . . . ?
O71 Er1 O72 N71 -2.1(5) . . . . ?
O62 Er1 O72 N71 176.4(9) . . . . ?
O61 Er1 O72 N71 148.5(6) . . . . ?
O52 Er1 O72 N71 -35.5(11) . . . . ?
O51 Er1 O72 N71 -136(7) . . . . ?
O72A Er1 O72 N71 -167(4) . . . . ?
O12 Er1 O72 N71 99.1(8) . . . . ?
O71A Er1 O72 N71 9.2(11) . . . . ?
O11 Er1 O71A N71A -143.8(11) . . . . ?
O31 Er1 O71A N71A 69.9(10) . . . . ?
O71 Er1 O71A N71A 150(2) . . . . ?
O62 Er1 O71A N71A -16.9(12) . . . . ?
O72 Er1 O71A N71A -4.6(12) . . . . ?
O61 Er1 O71A N71A -66.3(13) . . . . ?
O52 Er1 O71A N71A 141.5(10) . . . . ?
O51 Er1 O71A N71A 172.1(8) . . . . ?
O72A Er1 O71A N71A -3.4(7) . . . . ?
O12 Er1 O71A N71A -81.0(10) . . . . ?
N71 Er1 O71A N71A 26(4) . . . . ?
Er1 O71A N71A O72A 6.0(13) . . . . ?
Er1 O71A N71A O73A -174.0(13) . . . . ?
O71A N71A O72A Er1 -6.4(14) . . . . ?
O73A N71A O72A Er1 173.7(14) . . . . ?
O11 Er1 O72A N71A 51.5(14) . . . . ?
O31 Er1 O72A N71A -89.2(12) . . . . ?
O71 Er1 O72A N71A -6.9(11) . . . . ?
O62 Er1 O72A N71A 167.5(16) . . . . ?
O72 Er1 O72A N71A 6(3) . . . . ?
O61 Er1 O72A N71A 145.6(11) . . . . ?
O52 Er1 O72A N71A -53.7(16) . . . . ?
O51 Er1 O72A N71A -168.6(14) . . . . ?
O12 Er1 O72A N71A 86.2(12) . . . . ?
O71A Er1 O72A N71A 3.4(8) . . . . ?
N71 Er1 O72A N71A -2.7(8) . . . . ?
Er1 O52 N51 O53 179.6(6) . . . . ?
Er1 O52 N51 O51 -0.6(6) . . . . ?
Er1 O51 N51 O52 0.6(6) . . . . ?
Er1 O51 N51 O53 -179.7(6) . . . . ?
O11 Er1 N51 O52 -94.2(5) . . . . ?
O31 Er1 N51 O52 52.3(5) . . . . ?
O71 Er1 N51 O52 -23.3(6) . . . . ?
O62 Er1 N51 O52 141.8(5) . . . . ?
O72 Er1 N51 O52 7.5(10) . . . . ?
O61 Er1 N51 O52 -179.8(5) . . . . ?
O51 Er1 N51 O52 -179.4(6) . . . . ?
O72A Er1 N51 O52 43.9(12) . . . . ?
O12 Er1 N51 O52 -119.4(5) . . . . ?
O71A Er1 N51 O52 -24.1(8) . . . . ?
N71 Er1 N51 O52 -15.2(5) . . . . ?
O11 Er1 N51 O53 -106(20) . . . . ?
O31 Er1 N51 O53 41(20) . . . . ?
O71 Er1 N51 O53 -35(20) . . . . ?
O62 Er1 N51 O53 130(20) . . . . ?
O72 Er1 N51 O53 -4(20) . . . . ?
O61 Er1 N51 O53 168(20) . . . . ?
O52 Er1 N51 O53 -12(20) . . . . ?
O51 Er1 N51 O53 169(20) . . . . ?
O72A Er1 N51 O53 32(20) . . . . ?
O12 Er1 N51 O53 -131(20) . . . . ?
O71A Er1 N51 O53 -36(20) . . . . ?
N71 Er1 N51 O53 -27(20) . . . . ?
O11 Er1 N51 O51 85.2(5) . . . . ?
O31 Er1 N51 O51 -128.2(5) . . . . ?
O71 Er1 N51 O51 156.2(6) . . . . ?
O62 Er1 N51 O51 -38.7(6) . . . . ?
O72 Er1 N51 O51 -173.0(10) . . . . ?
O61 Er1 N51 O51 -0.4(5) . . . . ?
O52 Er1 N51 O51 179.4(6) . . . . ?
O72A Er1 N51 O51 -136.6(13) . . . . ?
O12 Er1 N51 O51 60.0(6) . . . . ?
O71A Er1 N51 O51 155.4(8) . . . . ?
N71 Er1 N51 O51 164.3(6) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 C11 C12 C13 179.2(7) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C24 O12 C15 C16 -177.5(6) . . . . ?
Er1 O12 C15 C16 10.6(6) . . . . ?
C24 O12 C15 C14 1.7(10) . . . . ?
Er1 O12 C15 C14 -170.2(3) . . . . ?
C13 C14 C15 O12 -179.1(7) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
Er1 O11 C16 C15 -12.2(8) . . . . ?
Er1 O11 C16 C11 167.0(4) . . . . ?
O12 C15 C16 O11 -1.6(6) . . . . ?
C14 C15 C16 O11 179.2(6) . . . . ?
O12 C15 C16 C11 179.2(6) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 O11 -179.2(6) . . . . ?
C17 C11 C16 O11 1.6(8) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C17 C11 C16 C15 -179.2(7) . . . . ?
C18 N11 C17 C11 -177.9(8) . . . . ?
C12 C11 C17 N11 -179.2(7) . . . . ?
C16 C11 C17 N11 0.0(11) . . . . ?
C17 N11 C18 C19 -176.7(8) . . . . ?
C17 N11 C18 C23 3.1(12) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
N11 C18 C19 C20 179.8(7) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
N11 C18 C23 C22 -179.8(8) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 C31 C32 C33 177.5(7) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C44 O32 C35 C34 6.8(10) . . . . ?
Er1 O32 C35 C34 -167.9(3) . . . . ?
C44 O32 C35 C36 -172.0(7) . . . . ?
Er1 O32 C35 C36 13.2(6) . . . . ?
C33 C34 C35 O32 -178.8(7) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
Er1 O31 C36 C35 -14.5(9) . . . . ?
Er1 O31 C36 C31 163.6(4) . . . . ?
O32 C35 C36 O31 -2.9(7) . . . . ?
C34 C35 C36 O31 178.2(7) . . . . ?
O32 C35 C36 C31 178.9(6) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 O31 -178.1(7) . . . . ?
C37 C31 C36 O31 4.5(8) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C37 C31 C36 C35 -177.4(7) . . . . ?
C38 N31 C37 C31 179.8(8) . . . . ?
C32 C31 C37 N31 -176.3(7) . . . . ?
C36 C31 C37 N31 1.2(11) . . . . ?
C37 N31 C38 C39 -169.9(8) . . . . ?
C37 N31 C38 C43 9.6(13) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
N31 C38 C39 C40 179.5(7) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
N31 C38 C43 C42 -179.4(8) . . . . ?
O111 Er2 O112 C115 -2.1(5) . . . . ?
O111 Er2 O112 C115 -155.0(6) 4_655 . . . ?
O161 Er2 O112 C115 129.0(5) . . . . ?
O161 Er2 O112 C115 49.9(7) 4_655 . . . ?
O152 Er2 O112 C115 81.4(5) . . . . ?
O152 Er2 O112 C115 -106.3(5) 4_655 . . . ?
O151 Er2 O112 C115 136.2(6) . . . . ?
O151 Er2 O112 C115 -38.4(6) 4_655 . . . ?
O112 Er2 O112 C115 -87.9(6) 4_655 . . . ?
N161 Er2 O112 C115 92.1(6) . . . . ?
N151 Er2 O112 C115 -63.0(6) 4_655 . . . ?
O111 Er2 O112 C124 173.6(8) . . . . ?
O111 Er2 O112 C124 20.6(8) 4_655 . . . ?
O161 Er2 O112 C124 -55.3(8) . . . . ?
O161 Er2 O112 C124 -134.4(7) 4_655 . . . ?
O152 Er2 O112 C124 -102.9(8) . . . . ?
O152 Er2 O112 C124 69.4(9) 4_655 . . . ?
O151 Er2 O112 C124 -48.1(7) . . . . ?
O151 Er2 O112 C124 137.2(7) 4_655 . . . ?
O112 Er2 O112 C124 87.8(8) 4_655 . . . ?
N161 Er2 O112 C124 -92.2(8) . . . . ?
N151 Er2 O112 C124 112.7(7) 4_655 . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C117 C111 C112 C113 176.0(7) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C124 O112 C115 C116 -173.7(7) . . . . ?
Er2 O112 C115 C116 2.5(6) . . . . ?
C124 O112 C115 C114 6.2(10) . . . . ?
Er2 O112 C115 C114 -177.6(3) . . . . ?
C113 C114 C115 O112 -179.9(7) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
O112 C115 C116 O111 -1.4(7) . . . . ?
C114 C115 C116 O111 178.7(6) . . . . ?
O112 C115 C116 C111 179.9(6) . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 O111 -178.7(6) . . . . ?
C117 C111 C116 O111 5.6(7) . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C117 C111 C116 C115 -175.8(7) . . . . ?
C112 C111 C117 N111 -171.3(7) . . . . ?
C116 C111 C117 N111 4.5(11) . . . . ?
C123 C118 C119 C120 0.0 . . . . ?
N111 C118 C119 C120 -180.0(6) . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C118 0.0 . . . . ?
C119 C118 C123 C122 0.0 . . . . ?
N111 C118 C123 C122 180.0(7) . . . . ?
C111 C117 N111 C118 173.7(7) . . . . ?
C119 C118 N111 C117 170.7(7) . . . . ?
C123 C118 N111 C117 -9.3(12) . . . . ?
O111 Er2 N151 O153 -114.6(18) . . . . ?
O111 Er2 N151 O153 108.3(17) 4_655 . . . ?
O161 Er2 N151 O153 22.2(17) . . . . ?
O161 Er2 N151 O153 -27.9(17) 4_655 . . . ?
O152 Er2 N151 O153 -81.2(18) . . . . ?
O152 Er2 N151 O153 32.8(17) 4_655 . . . ?
O151 Er2 N151 O153 107.5(16) . . . . ?
O151 Er2 N151 O153 -53.7(18) 4_655 . . . ?
O112 Er2 N151 O153 -174.1(18) . . . . ?
O112 Er2 N151 O153 160.8(18) 4_655 . . . ?
N161 Er2 N151 O153 -4.1(17) . . . . ?
N151 Er2 N151 O153 -4.1(17) 4_655 . . . ?
O111 Er2 N151 O151 137.9(4) . . . . ?
O111 Er2 N151 O151 0.8(4) 4_655 . . . ?
O161 Er2 N151 O151 -85.3(4) . . . . ?
O161 Er2 N151 O151 -135.4(4) 4_655 . . . ?
O152 Er2 N151 O151 171.3(5) . . . . ?
O152 Er2 N151 O151 -74.7(5) 4_655 . . . ?
O151 Er2 N151 O151 -161.3(5) 4_655 . . . ?
O112 Er2 N151 O151 78.4(4) . . . . ?
O112 Er2 N151 O151 53.3(5) 4_655 . . . ?
N161 Er2 N151 O151 -111.7(4) . . . . ?
N151 Er2 N151 O151 -111.7(4) 4_655 . . . ?
O111 Er2 N151 O152 -33.4(4) . . . . ?
O111 Er2 N151 O152 -170.5(4) 4_655 . . . ?
O161 Er2 N151 O152 103.4(4) . . . . ?
O161 Er2 N151 O152 53.3(4) 4_655 . . . ?
O152 Er2 N151 O152 114.0(6) 4_655 . . . ?
O151 Er2 N151 O152 -171.3(5) . . . . ?
O151 Er2 N151 O152 27.5(5) 4_655 . . . ?
O112 Er2 N151 O152 -92.9(4) . . . . ?
O112 Er2 N151 O152 -118.0(5) 4_655 . . . ?
N161 Er2 N151 O152 77.1(4) . . . . ?
N151 Er2 N151 O152 77.1(4) 4_655 . . . ?
C115 C116 O111 Er2 -0.7(7) . . . . ?
C111 C116 O111 Er2 178.0(3) . . . . ?
O111 Er2 O111 C116 41.0(5) 4_655 . . . ?
O161 Er2 O111 C116 -126.2(6) . . . . ?
O161 Er2 O111 C116 -147.8(6) 4_655 . . . ?
O152 Er2 O111 C116 -77.1(6) . . . . ?
O152 Er2 O111 C116 142.9(5) 4_655 . . . ?
O151 Er2 O111 C116 -43.2(6) . . . . ?
O151 Er2 O111 C116 148.0(6) 4_655 . . . ?
O112 Er2 O111 C116 1.4(5) . . . . ?
O112 Er2 O111 C116 77.1(6) 4_655 . . . ?
N161 Er2 O111 C116 -139.0(5) . . . . ?
N151 Er2 O111 C116 147.7(5) 4_655 . . . ?
O153 N151 O151 Er2 -171.3(5) . . . . ?
O152 N151 O151 Er2 8.6(5) . . . . ?
O111 Er2 O151 N151 -48.7(5) . . . . ?
O111 Er2 O151 N151 -179.2(5) 4_655 . . . ?
O161 Er2 O151 N151 82.3(4) . . . . ?
O161 Er2 O151 N151 46.2(4) 4_655 . . . ?
O152 Er2 O151 N151 -4.8(3) . . . . ?
O152 Er2 O151 N151 124.9(4) 4_655 . . . ?
O151 Er2 O151 N151 63.6(4) 4_655 . . . ?
O112 Er2 O151 N151 -92.0(4) . . . . ?
O112 Er2 O151 N151 -143.2(4) 4_655 . . . ?
N161 Er2 O151 N151 63.6(4) . . . . ?
N151 Er2 O151 N151 110.9(4) 4_655 . . . ?
O153 N151 O152 Er2 171.0(5) . . . . ?
O151 N151 O152 Er2 -8.9(5) . . . . ?
O111 Er2 O152 N151 146.3(4) . . . . ?
O111 Er2 O152 N151 10.8(5) 4_655 . . . ?
O161 Er2 O152 N151 -66.8(4) . . . . ?
O161 Er2 O152 N151 -122.0(4) 4_655 . . . ?
O152 Er2 O152 N151 -94.2(4) 4_655 . . . ?
O151 Er2 O152 N151 4.9(3) . . . . ?
O151 Er2 O152 N151 -162.8(4) 4_655 . . . ?
O112 Er2 O152 N151 79.1(4) . . . . ?
O112 Er2 O152 N151 97.2(5) 4_655 . . . ?
N161 Er2 O152 N151 -94.2(4) . . . . ?
N151 Er2 O152 N151 -132.2(3) 4_655 . . . ?
O111 Er2 O161 N161 -27.7(6) . . . . ?
O111 Er2 O161 N161 161.2(5) 4_655 . . . ?
O161 Er2 O161 N161 0.001(2) 4_655 . . . ?
O152 Er2 O161 N161 -78.3(4) . . . . ?
O152 Er2 O161 N161 83.2(4) 4_655 . . . ?
O151 Er2 O161 N161 -133.7(5) . . . . ?
O151 Er2 O161 N161 42.7(5) 4_655 . . . ?
O112 Er2 O161 N161 -126.3(4) . . . . ?
O112 Er2 O161 N161 115.6(4) 4_655 . . . ?
N151 Er2 O161 N161 61.3(4) 4_655 . . . ?
Er2 O161 N161 O163 180.0 . . . . ?
Er2 O161 N161 O161 -0.002(1) . . . 4_655 ?
O111 Er2 N161 O163 -174(100) . . . . ?
O111 Er2 N161 O163 6(100) 4_655 . . . ?
O161 Er2 N161 O163 26(100) . . . . ?
O161 Er2 N161 O163 -154(100) 4_655 . . . ?
O152 Er2 N161 O163 119(100) . . . . ?
O152 Er2 N161 O163 -61(100) 4_655 . . . ?
O151 Er2 N161 O163 68(100) . . . . ?
O151 Er2 N161 O163 -112(100) 4_655 . . . ?
O112 Er2 N161 O163 108(100) . . . . ?
O112 Er2 N161 O163 -72(100) 4_655 . . . ?
N151 Er2 N161 O163 -88(100) 4_655 . . . ?
O111 Er2 N161 O161 159.7(5) . . . . ?
O111 Er2 N161 O161 -20.3(5) 4_655 . . . ?
O161 Er2 N161 O161 180.0 4_655 . . . ?
O152 Er2 N161 O161 92.8(5) . . . . ?
O152 Er2 N161 O161 -87.2(5) 4_655 . . . ?
O151 Er2 N161 O161 41.3(5) . . . . ?
O151 Er2 N161 O161 -138.7(5) 4_655 . . . ?
O112 Er2 N161 O161 81.9(5) . . . . ?
O112 Er2 N161 O161 -98.1(5) 4_655 . . . ?
N151 Er2 N161 O161 -114.3(5) 4_655 . . . ?
O111 Er2 N161 O161 -20.3(5) . . . 4_655 ?
O111 Er2 N161 O161 159.7(5) 4_655 . . 4_655 ?
O161 Er2 N161 O161 180.0 . . . 4_655 ?
O152 Er2 N161 O161 -87.2(5) . . . 4_655 ?
O152 Er2 N161 O161 92.8(5) 4_655 . . 4_655 ?
O151 Er2 N161 O161 -138.7(5) . . . 4_655 ?
O151 Er2 N161 O161 41.3(5) 4_655 . . 4_655 ?
O112 Er2 N161 O161 -98.1(5) . . . 4_655 ?
O112 Er2 N161 O161 81.9(5) 4_655 . . 4_655 ?
N151 Er2 N161 O161 65.7(5) 4_655 . . 4_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        29.15
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         4.275
_refine_diff_density_min         -2.284
_refine_diff_density_rms         0.234
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1047967'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'C28 H26 Lu N5 O13'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Lu N5 O13'
_chemical_formula_weight         815.51

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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Aba2

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

_cell_length_a                   17.439(3)
_cell_length_b                   54.451(11)
_cell_length_c                   9.5702(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9088(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      29.12

_exptl_crystal_description       Block
_exptl_crystal_colour            'Orange red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4848
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_T_max  0.5551
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55796
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         29.12
_reflns_number_total             12162
_reflns_number_gt                10958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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.

All non-hydrogen atoms exept the solvent molecules refined anisotropically
and the hydrogen atoms refined as riding model.

 For better convergence of disordered solvent molecules,restraints and constraints
 such as DFIX, DANG SIMU, DELU, ISOR etc.were used.
 
;

_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)+(0.0141P)²+38.6801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_number_reflns         12162
_refine_ls_number_parameters     748
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.079
_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
Lu2 Lu 0.5000 0.0000 0.24073(14) 0.01896(6) Uani 1 2 d S . .
N161 N 0.5073(3) -0.05066(9) 0.1563(8) 0.0460(15) Uani 1 1 d . . .
O162 O 0.5120(3) -0.07101(9) 0.1035(8) 0.091(3) Uani 1 1 d . . .
O161 O 0.4470(2) -0.04300(7) 0.2123(5) 0.0387(11) Uani 1 1 d . . .
N151 N 0.5000 0.0000 -0.0543(10) 0.0352(18) Uani 1 2 d S . .
O151 O 0.5543(2) 0.00910(8) 0.0119(5) 0.0369(9) Uani 1 1 d . . .
O152 O 0.5000 0.0000 -0.1877(7) 0.068(2) Uani 1 2 d S . .
O171 O 0.4362(2) 0.03565(7) 0.1541(5) 0.0358(9) Uani 1 1 d . . .
C111 C 0.7221(3) -0.00460(8) 0.4811(5) 0.0216(10) Uani 1 1 d . . .
C112 C 0.7496(3) -0.01860(9) 0.5954(5) 0.0262(12) Uani 1 1 d . . .
H11B H 0.8015 -0.0169 0.6240 0.031 Uiso 1 1 calc R . .
C113 C 0.7030(3) -0.03431(9) 0.6641(6) 0.0291(12) Uani 1 1 d . . .
H11C H 0.7223 -0.0432 0.7420 0.035 Uiso 1 1 calc R . .
C114 C 0.6263(3) -0.03766(9) 0.6220(6) 0.0292(12) Uani 1 1 d . . .
H11D H 0.5939 -0.0488 0.6705 0.035 Uiso 1 1 calc R . .
C115 C 0.5989(3) -0.02462(9) 0.5097(5) 0.0241(10) Uani 1 1 d . . .
C116 C 0.6458(2) -0.00799(8) 0.4361(5) 0.0189(9) Uani 1 1 d . . .
C117 C 0.7691(2) 0.01368(8) 0.4198(5) 0.0206(10) Uani 1 1 d . . .
H11E H 0.8208 0.0150 0.4498 0.025 Uiso 1 1 calc R . .
C118 C 0.7844(3) 0.04896(8) 0.2637(5) 0.0210(10) Uani 1 1 d . . .
C119 C 0.7495(3) 0.06042(8) 0.1505(5) 0.0251(10) Uani 1 1 d . . .
H11F H 0.7010 0.0549 0.1181 0.030 Uiso 1 1 calc R . .
C120 C 0.7855(3) 0.07990(9) 0.0852(6) 0.0297(12) Uani 1 1 d . . .
H12B H 0.7622 0.0876 0.0070 0.036 Uiso 1 1 calc R . .
C121 C 0.8560(3) 0.08811(10) 0.1344(6) 0.0325(13) Uani 1 1 d . . .
H12C H 0.8814 0.1013 0.0892 0.039 Uiso 1 1 calc R . .
C122 C 0.8891(3) 0.07697(9) 0.2492(7) 0.0302(11) Uani 1 1 d . . .
H12D H 0.9366 0.0830 0.2841 0.036 Uiso 1 1 calc R . .
C123 C 0.8542(3) 0.05719(9) 0.3143(6) 0.0252(11) Uani 1 1 d . . .
H12E H 0.8777 0.0494 0.3921 0.030 Uiso 1 1 calc R . .
C124 C 0.4726(3) -0.04142(12) 0.5303(7) 0.0407(15) Uani 1 1 d . . .
H12F H 0.4991 -0.0491 0.6093 0.061 Uiso 1 1 calc R . .
H12G H 0.4529 -0.0542 0.4679 0.061 Uiso 1 1 calc R . .
H12H H 0.4299 -0.0314 0.5651 0.061 Uiso 1 1 calc R . .
N111 N 0.7446(2) 0.02873(7) 0.3244(4) 0.0210(8) Uani 1 1 d . . .
H11G H 0.6978 0.0261 0.2934 0.025 Uiso 1 1 calc R . .
O111 O 0.61696(17) 0.00425(6) 0.3288(4) 0.0188(7) Uani 1 1 d . . .
O112 O 0.52559(18) -0.02597(6) 0.4548(5) 0.0300(8) Uani 1 1 d . . .
Lu1 Lu 0.493726(11) 0.169951(7) 0.45026(13) 0.03597(8) Uani 1 1 d . A .
C11 C 0.7516(3) 0.16561(8) 0.5284(6) 0.0254(11) Uani 1 1 d . A .
C12 C 0.8186(3) 0.15492(10) 0.4749(7) 0.0324(14) Uani 1 1 d . . .
H12A H 0.8672 0.1601 0.5087 0.039 Uiso 1 1 calc R . .
C13 C 0.8146(3) 0.13729(10) 0.3755(7) 0.0344(14) Uani 1 1 d . . .
H13A H 0.8603 0.1303 0.3391 0.041 Uiso 1 1 calc R . .
C14 C 0.7430(3) 0.12935(9) 0.3261(6) 0.0310(12) Uani 1 1 d . . .
H14A H 0.7406 0.1167 0.2576 0.037 Uiso 1 1 calc R . .
C15 C 0.6762(3) 0.13959(9) 0.3758(6) 0.0247(11) Uani 1 1 d . A .
C16 C 0.6781(3) 0.15817(9) 0.4779(5) 0.0225(11) Uani 1 1 d . . .
C17 C 0.7570(3) 0.18321(9) 0.6382(7) 0.0316(13) Uani 1 1 d . . .
H17A H 0.8066 0.1879 0.6695 0.038 Uiso 1 1 calc R A .
C18 C 0.6950(4) 0.21050(9) 0.8097(6) 0.0310(12) Uani 1 1 d . . .
C19 C 0.6243(4) 0.21447(10) 0.8712(6) 0.0347(13) Uani 1 1 d . A .
H19A H 0.5804 0.2057 0.8398 0.042 Uiso 1 1 calc R . .
C20 C 0.6183(4) 0.23139(10) 0.9794(7) 0.0474(17) Uani 1 1 d . . .
H20A H 0.5698 0.2342 1.0221 0.057 Uiso 1 1 calc R A .
C21 C 0.6809(5) 0.24405(11) 1.0252(7) 0.054(2) Uani 1 1 d . A .
H21A H 0.6759 0.2557 1.0984 0.065 Uiso 1 1 calc R . .
C22 C 0.7515(5) 0.23988(11) 0.9650(7) 0.0536(19) Uani 1 1 d . . .
H22A H 0.7952 0.2485 0.9985 0.064 Uiso 1 1 calc R A .
C23 C 0.7598(4) 0.22302(10) 0.8549(6) 0.0417(16) Uani 1 1 d . A .
H23A H 0.8083 0.2203 0.8125 0.050 Uiso 1 1 calc R . .
C24 C 0.5947(4) 0.11235(10) 0.2457(7) 0.0426(14) Uani 1 1 d . A .
H24A H 0.5402 0.1099 0.2250 0.064 Uiso 1 1 calc R . .
H24B H 0.6151 0.0977 0.2921 0.064 Uiso 1 1 calc R . .
H24C H 0.6228 0.1152 0.1585 0.064 Uiso 1 1 calc R . .
O11 O 0.61491(18) 0.16809(7) 0.5235(4) 0.0293(8) Uani 1 1 d . A .
O12 O 0.6037(2) 0.13330(7) 0.3362(5) 0.0357(9) Uani 1 1 d . . .
N11 N 0.6979(2) 0.19313(8) 0.6977(5) 0.0274(10) Uani 1 1 d . A .
H11A H 0.6531 0.1885 0.6644 0.033 Uiso 1 1 calc R . .
C31 C 0.2343(2) 0.16812(8) 0.4753(5) 0.0192(10) Uani 1 1 d . A .
C32 C 0.1723(3) 0.17891(9) 0.4044(6) 0.0268(11) Uani 1 1 d . . .
H32A H 0.1214 0.1739 0.4258 0.032 Uiso 1 1 calc R . .
C33 C 0.1841(3) 0.19652(10) 0.3051(6) 0.0294(12) Uani 1 1 d . . .
H33A H 0.1418 0.2037 0.2576 0.035 Uiso 1 1 calc R . .
C34 C 0.2597(3) 0.20403(9) 0.2735(6) 0.0289(11) Uani 1 1 d . . .
H34A H 0.2681 0.2162 0.2043 0.035 Uiso 1 1 calc R . .
C35 C 0.3207(3) 0.19387(8) 0.3417(5) 0.0209(10) Uani 1 1 d . A .
C36 C 0.3107(2) 0.17544(7) 0.4444(6) 0.0169(8) Uani 1 1 d . . .
C37 C 0.2201(3) 0.14954(9) 0.5774(6) 0.0214(10) Uani 1 1 d . . .
H37A H 0.1685 0.1449 0.5955 0.026 Uiso 1 1 calc R A .
C38 C 0.2679(3) 0.11973(8) 0.7510(6) 0.0305(12) Uani 1 1 d . . .
C39 C 0.3349(4) 0.11196(13) 0.8091(8) 0.057(2) Uani 1 1 d . A .
H39A H 0.3823 0.1189 0.7807 0.068 Uiso 1 1 calc R . .
C40 C 0.3328(5) 0.09358(13) 0.9111(9) 0.068(2) Uani 1 1 d . . .
H40A H 0.3790 0.0879 0.9529 0.082 Uiso 1 1 calc R A .
C41 C 0.2637(5) 0.08382(10) 0.9503(8) 0.0531(19) Uani 1 1 d . A .
H41A H 0.2619 0.0713 1.0194 0.064 Uiso 1 1 calc R . .
C42 C 0.1979(5) 0.09192(13) 0.8912(7) 0.0535(19) Uani 1 1 d . . .
H42A H 0.1504 0.0850 0.9198 0.064 Uiso 1 1 calc R A .
C43 C 0.1980(4) 0.11005(10) 0.7900(7) 0.0404(15) Uani 1 1 d . A .
H43A H 0.1516 0.1156 0.7488 0.049 Uiso 1 1 calc R . .
C44 C 0.4122(3) 0.21844(9) 0.2186(6) 0.0353(13) Uani 1 1 d . A .
H44A H 0.3640 0.2261 0.1893 0.053 Uiso 1 1 calc R . .
H44B H 0.4378 0.2112 0.1370 0.053 Uiso 1 1 calc R . .
H44C H 0.4456 0.2309 0.2607 0.053 Uiso 1 1 calc R . .
O31 O 0.37031(18) 0.16586(6) 0.5069(4) 0.0213(7) Uani 1 1 d . A .
O32 O 0.3964(2) 0.19938(6) 0.3198(4) 0.0301(8) Uani 1 1 d . . .
N31 N 0.2743(2) 0.13868(7) 0.6466(5) 0.0256(9) Uani 1 1 d . A .
H31A H 0.3212 0.1435 0.6272 0.031 Uiso 1 1 calc R . .
N61 N 0.4896(4) 0.15666(15) 0.1740(9) 0.020(2) Uani 0.391(13) 1 d PDU A 1
O61 O 0.4506(6) 0.14753(19) 0.2714(10) 0.023(2) Uani 0.391(13) 1 d PDU A 1
O62 O 0.5329(7) 0.1746(2) 0.2044(13) 0.025(3) Uani 0.391(13) 1 d PDU A 1
O63 O 0.4872(5) 0.14891(18) 0.0521(8) 0.026(3) Uani 0.391(13) 1 d PDU A 1
N61A N 0.5015(4) 0.16802(17) 0.1595(9) 0.048(3) Uani 0.609(13) 1 d PDU A 2
O61A O 0.4534(4) 0.15438(15) 0.2233(8) 0.040(2) Uani 0.609(13) 1 d PDU A 2
O62A O 0.5474(4) 0.17990(17) 0.2355(8) 0.039(2) Uani 0.609(13) 1 d PDU A 2
O63A O 0.5021(4) 0.1693(3) 0.0309(6) 0.075(4) Uani 0.609(13) 1 d PDU A 2
N51 N 0.5344(3) 0.22202(14) 0.5010(8) 0.049(3) Uani 0.542(9) 1 d PDU A 1
O51 O 0.4889(5) 0.21099(18) 0.5822(10) 0.047(3) Uani 0.542(9) 1 d PDU A 1
O52 O 0.5574(5) 0.21077(17) 0.3941(9) 0.050(2) Uani 0.542(9) 1 d PDU A 1
O53 O 0.5557(5) 0.24334(12) 0.5267(11) 0.067(3) Uani 0.542(9) 1 d PDU A 1
N51A N 0.5075(4) 0.2114(2) 0.5882(11) 0.062(4) Uani 0.458(9) 1 d PDU A 2
O51A O 0.4863(5) 0.19233(17) 0.6498(11) 0.055(4) Uani 0.458(9) 1 d PDU A 2
O53A O 0.5069(7) 0.23150(18) 0.6512(14) 0.099(6) Uani 0.458(9) 1 d PDU A 2
O52A O 0.5293(7) 0.2102(2) 0.4635(11) 0.069(4) Uani 0.458(9) 1 d PDU A 2
N71 N 0.4707(3) 0.11927(15) 0.5623(9) 0.037(2) Uani 0.467(6) 1 d PDU A 3
O71 O 0.4934(7) 0.13684(16) 0.6380(11) 0.040(3) Uani 0.467(6) 1 d PDU A 3
O73 O 0.4619(5) 0.09857(13) 0.6146(10) 0.046(3) Uani 0.467(6) 1 d PDU A 3
O72 O 0.4578(4) 0.12331(13) 0.4364(8) 0.037(2) Uani 0.467(6) 1 d PDU A 3
N71A N 0.4982(2) 0.14236(17) 0.6838(10) 0.047(3) Uani 0.533(6) 1 d PDU A 4
O73A O 0.5073(4) 0.12817(15) 0.7865(9) 0.053(3) Uani 0.533(6) 1 d PDU A 4
O71A O 0.4968(4) 0.16488(12) 0.7071(10) 0.041(3) Uani 0.533(6) 1 d PDU A 4
O72A O 0.4909(6) 0.13386(17) 0.5633(9) 0.046(3) Uani 0.533(6) 1 d PDU A 4


_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
Lu2 O111 2.219(3) 4_655 ?
Lu2 O111 2.219(3) . ?
Lu2 O171 2.386(4) 4_655 ?
Lu2 O171 2.386(4) . ?
Lu2 O151 2.437(4) 4_655 ?
Lu2 O151 2.437(4) . ?
Lu2 O112 2.529(4) . ?
Lu2 O112 2.529(4) 4_655 ?
Lu2 O161 2.532(4) 4_655 ?
Lu2 O161 2.532(4) . ?
Lu2 N151 2.824(10) . ?
Lu2 N161 2.877(5) . ?
N161 O162 1.220(7) . ?
N161 O161 1.252(6) . ?
N161 O171 1.280(6) 4_655 ?
N151 O151 1.243(6) 4_655 ?
N151 O151 1.243(6) . ?
N151 O152 1.276(11) . ?
O171 N161 1.280(6) 4_655 ?
C111 C116 1.411(6) . ?
C111 C117 1.416(6) . ?
C111 C112 1.417(7) . ?
C112 C113 1.351(7) . ?
C112 H11B 0.9500 . ?
C113 C114 1.410(7) . ?
C113 H11C 0.9500 . ?
C114 C115 1.373(7) . ?
C114 H11D 0.9500 . ?
C115 O112 1.385(6) . ?
C115 C116 1.409(6) . ?
C116 O111 1.323(5) . ?
C117 N111 1.299(6) . ?
C117 H11E 0.9500 . ?
C118 C123 1.385(7) . ?
C118 C119 1.391(7) . ?
C118 N111 1.425(6) . ?
C119 C120 1.382(7) . ?
C119 H11F 0.9500 . ?
C120 C121 1.391(8) . ?
C120 H12B 0.9500 . ?
C121 C122 1.381(8) . ?
C121 H12C 0.9500 . ?
C122 C123 1.385(7) . ?
C122 H12D 0.9500 . ?
C123 H12E 0.9500 . ?
C124 O112 1.443(6) . ?
C124 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
N111 H11G 0.8800 . ?
Lu1 O11 2.229(3) . ?
Lu1 O31 2.231(3) . ?
Lu1 O72A 2.244(10) . ?
Lu1 O61 2.233(10) . ?
Lu1 O51A 2.270(9) . ?
Lu1 O52A 2.283(11) . ?
Lu1 O62A 2.322(7) . ?
Lu1 O61A 2.435(7) . ?
Lu1 O62 2.464(12) . ?
Lu1 O71A 2.474(9) . ?
Lu1 O52 2.542(10) . ?
Lu1 O71 2.545(10) . ?
C11 C12 1.402(7) . ?
C11 C17 1.425(8) . ?
C11 C16 1.430(6) . ?
C12 C13 1.353(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.404(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.375(7) . ?
C14 H14A 0.9500 . ?
C15 O12 1.364(6) . ?
C15 C16 1.408(7) . ?
C16 O11 1.302(5) . ?
C17 N11 1.295(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(8) . ?
C18 C23 1.388(8) . ?
C18 N11 1.430(7) . ?
C19 C20 1.391(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.364(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.405(9) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 O12 1.441(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N11 H11A 0.8800 . ?
C31 C32 1.406(6) . ?
C31 C36 1.422(6) . ?
C31 C37 1.428(6) . ?
C32 C33 1.365(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.413(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.366(7) . ?
C34 H34A 0.9500 . ?
C35 O32 1.370(6) . ?
C35 C36 1.415(7) . ?
C36 O31 1.308(5) . ?
C37 N31 1.297(6) . ?
C37 H37A 0.9500 . ?
C38 C39 1.361(8) . ?
C38 C43 1.379(8) . ?
C38 N31 1.441(7) . ?
C39 C40 1.399(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.371(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.353(10) . ?
C41 H41A 0.9500 . ?
C42 C43 1.383(9) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 O32 1.446(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N31 H31A 0.8800 . ?
N61 O63 1.241(8) . ?
N61 O61 1.257(8) . ?
N61 O62 1.271(8) . ?
N61A O63A 1.233(7) . ?
N61A O62A 1.260(7) . ?
N61A O61A 1.276(7) . ?
N51 O53 1.243(7) . ?
N51 O52 1.258(8) . ?
N51 O51 1.262(7) . ?
N51A O53A 1.248(8) . ?
N51A O51A 1.251(8) . ?
N51A O52A 1.254(8) . ?
N71 O73 1.243(7) . ?
N71 O72 1.246(8) . ?
N71 O71 1.263(8) . ?
N71A O71A 1.247(8) . ?
N71A O72A 1.249(8) . ?
N71A O73A 1.261(8) . ?

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
O111 Lu2 O111 135.34(17) 4_655 . ?
O111 Lu2 O171 118.40(12) 4_655 4_655 ?
O111 Lu2 O171 77.77(13) . 4_655 ?
O111 Lu2 O171 77.77(13) 4_655 . ?
O111 Lu2 O171 118.41(12) . . ?
O171 Lu2 O171 139.3(2) 4_655 . ?
O111 Lu2 O151 87.87(12) 4_655 4_655 ?
O111 Lu2 O151 136.05(12) . 4_655 ?
O171 Lu2 O151 72.78(14) 4_655 4_655 ?
O171 Lu2 O151 70.84(14) . 4_655 ?
O111 Lu2 O151 136.05(12) 4_655 . ?
O111 Lu2 O151 87.87(12) . . ?
O171 Lu2 O151 70.85(14) 4_655 . ?
O171 Lu2 O151 72.77(14) . . ?
O151 Lu2 O151 52.05(19) 4_655 . ?
O111 Lu2 O112 78.24(11) 4_655 . ?
O111 Lu2 O112 65.69(11) . . ?
O171 Lu2 O112 75.19(15) 4_655 . ?
O171 Lu2 O112 144.94(14) . . ?
O151 Lu2 O112 133.09(14) 4_655 . ?
O151 Lu2 O112 140.62(12) . . ?
O111 Lu2 O112 65.69(11) 4_655 4_655 ?
O111 Lu2 O112 78.24(11) . 4_655 ?
O171 Lu2 O112 144.94(14) 4_655 4_655 ?
O171 Lu2 O112 75.18(15) . 4_655 ?
O151 Lu2 O112 140.62(12) 4_655 4_655 ?
O151 Lu2 O112 133.08(14) . 4_655 ?
O112 Lu2 O112 71.78(19) . 4_655 ?
O111 Lu2 O161 118.22(12) 4_655 4_655 ?
O111 Lu2 O161 66.96(11) . 4_655 ?
O171 Lu2 O161 123.01(13) 4_655 4_655 ?
O171 Lu2 O161 51.74(12) . 4_655 ?
O151 Lu2 O161 103.50(14) 4_655 4_655 ?
O151 Lu2 O161 64.76(15) . 4_655 ?
O112 Lu2 O161 122.64(12) . 4_655 ?
O112 Lu2 O161 68.56(14) 4_655 4_655 ?
O111 Lu2 O161 66.96(11) 4_655 . ?
O111 Lu2 O161 118.22(12) . . ?
O171 Lu2 O161 51.73(12) 4_655 . ?
O171 Lu2 O161 123.00(13) . . ?
O151 Lu2 O161 64.76(15) 4_655 . ?
O151 Lu2 O161 103.50(14) . . ?
O112 Lu2 O161 68.56(14) . . ?
O112 Lu2 O161 122.65(12) 4_655 . ?
O161 Lu2 O161 167.7(2) 4_655 . ?
O111 Lu2 N151 112.33(8) 4_655 . ?
O111 Lu2 N151 112.33(8) . . ?
O171 Lu2 N151 69.67(11) 4_655 . ?
O171 Lu2 N151 69.67(11) . . ?
O151 Lu2 N151 26.02(10) 4_655 . ?
O151 Lu2 N151 26.02(10) . . ?
O112 Lu2 N151 144.11(10) . . ?
O112 Lu2 N151 144.11(10) 4_655 . ?
O161 Lu2 N151 83.84(10) 4_655 . ?
O161 Lu2 N151 83.84(10) . . ?
O111 Lu2 N161 92.71(13) 4_655 . ?
O111 Lu2 N161 99.56(15) . . ?
O171 Lu2 N161 26.08(12) 4_655 . ?
O171 Lu2 N161 134.67(17) . . ?
O151 Lu2 N161 64.54(18) 4_655 . ?
O151 Lu2 N161 85.72(16) . . ?
O112 Lu2 N161 71.56(17) . . ?
O112 Lu2 N161 140.47(16) 4_655 . ?
O161 Lu2 N161 147.17(14) 4_655 . ?
O161 Lu2 N161 25.77(12) . . ?
N151 Lu2 N161 73.69(14) . . ?
O162 N161 O161 122.4(5) . . ?
O162 N161 O171 121.4(5) . 4_655 ?
O161 N161 O171 116.2(5) . 4_655 ?
O162 N161 Lu2 171.7(6) . . ?
O161 N161 Lu2 61.5(3) . . ?
O171 N161 Lu2 55.0(3) 4_655 . ?
N161 O161 Lu2 92.7(3) . . ?
O151 N151 O151 118.7(9) 4_655 . ?
O151 N151 O152 120.7(4) 4_655 . ?
O151 N151 O152 120.7(4) . . ?
O151 N151 Lu2 59.3(4) 4_655 . ?
O151 N151 Lu2 59.3(4) . . ?
O152 N151 Lu2 180.0 . . ?
N151 O151 Lu2 94.6(5) . . ?
N161 O171 Lu2 98.9(3) 4_655 . ?
C116 C111 C117 120.7(4) . . ?
C116 C111 C112 119.0(5) . . ?
C117 C111 C112 120.2(4) . . ?
C113 C112 C111 120.9(5) . . ?
C113 C112 H11B 119.5 . . ?
C111 C112 H11B 119.5 . . ?
C112 C113 C114 120.9(5) . . ?
C112 C113 H11C 119.6 . . ?
C114 C113 H11C 119.6 . . ?
C115 C114 C113 119.1(5) . . ?
C115 C114 H11D 120.4 . . ?
C113 C114 H11D 120.4 . . ?
C114 C115 O112 126.2(5) . . ?
C114 C115 C116 121.5(5) . . ?
O112 C115 C116 112.3(4) . . ?
O111 C116 C115 119.5(4) . . ?
O111 C116 C111 122.0(4) . . ?
C115 C116 C111 118.6(4) . . ?
N111 C117 C111 123.1(4) . . ?
N111 C117 H11E 118.5 . . ?
C111 C117 H11E 118.5 . . ?
C123 C118 C119 120.8(5) . . ?
C123 C118 N111 122.4(5) . . ?
C119 C118 N111 116.8(4) . . ?
C120 C119 C118 119.8(5) . . ?
C120 C119 H11F 120.1 . . ?
C118 C119 H11F 120.1 . . ?
C119 C120 C121 119.7(5) . . ?
C119 C120 H12B 120.1 . . ?
C121 C120 H12B 120.1 . . ?
C122 C121 C120 119.9(5) . . ?
C122 C121 H12C 120.1 . . ?
C120 C121 H12C 120.1 . . ?
C121 C122 C123 121.0(5) . . ?
C121 C122 H12D 119.5 . . ?
C123 C122 H12D 119.5 . . ?
C118 C123 C122 118.7(5) . . ?
C118 C123 H12E 120.6 . . ?
C122 C123 H12E 120.6 . . ?
O112 C124 H12F 109.5 . . ?
O112 C124 H12G 109.5 . . ?
H12F C124 H12G 109.5 . . ?
O112 C124 H12H 109.5 . . ?
H12F C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C117 N111 C118 127.9(4) . . ?
C117 N111 H11G 116.0 . . ?
C118 N111 H11G 116.0 . . ?
C116 O111 Lu2 126.3(3) . . ?
C115 O112 C124 115.6(4) . . ?
C115 O112 Lu2 116.1(3) . . ?
C124 O112 Lu2 128.2(3) . . ?
O11 Lu1 O31 146.50(13) . . ?
O11 Lu1 O72A 80.2(3) . . ?
O31 Lu1 O72A 76.9(3) . . ?
O11 Lu1 O61 122.4(3) . . ?
O31 Lu1 O61 78.9(3) . . ?
O72A Lu1 O61 83.3(3) . . ?
O11 Lu1 O51A 79.3(2) . . ?
O31 Lu1 O51A 78.1(2) . . ?
O72A Lu1 O51A 93.6(4) . . ?
O61 Lu1 O51A 156.9(3) . . ?
O11 Lu1 O52A 76.6(3) . . ?
O31 Lu1 O52A 110.2(3) . . ?
O72A Lu1 O52A 145.2(4) . . ?
O61 Lu1 O52A 131.3(4) . . ?
O51A Lu1 O52A 56.8(2) . . ?
O11 Lu1 O62A 84.7(2) . . ?
O31 Lu1 O62A 128.8(2) . . ?
O72A Lu1 O62A 129.8(3) . . ?
O61 Lu1 O62A 65.5(3) . . ?
O51A Lu1 O62A 130.0(3) . . ?
O52A Lu1 O62A 73.5(4) . . ?
O11 Lu1 O61A 122.56(18) . . ?
O31 Lu1 O61A 84.47(19) . . ?
O72A Lu1 O61A 96.8(3) . . ?
O61 Lu1 O61A 13.8(3) . . ?
O51A Lu1 O61A 157.1(3) . . ?
O52A Lu1 O61A 117.6(4) . . ?
O62A Lu1 O61A 53.70(19) . . ?
O11 Lu1 O62 92.4(3) . . ?
O31 Lu1 O62 120.7(3) . . ?
O72A Lu1 O62 123.9(3) . . ?
O61 Lu1 O62 54.4(2) . . ?
O51A Lu1 O62 139.8(3) . . ?
O52A Lu1 O62 83.0(3) . . ?
O62A Lu1 O62 11.1(2) . . ?
O61A Lu1 O62 42.6(2) . . ?
O11 Lu1 O71A 70.27(19) . . ?
O31 Lu1 O71A 76.58(19) . . ?
O72A Lu1 O71A 54.8(2) . . ?
O61 Lu1 O71A 135.1(3) . . ?
O51A Lu1 O71A 39.2(3) . . ?
O52A Lu1 O71A 92.6(3) . . ?
O62A Lu1 O71A 153.7(2) . . ?
O61A Lu1 O71A 148.6(3) . . ?
O62 Lu1 O71A 162.7(4) . . ?
O11 Lu1 O52 72.0(2) . . ?
O31 Lu1 O52 124.1(2) . . ?
O72A Lu1 O52 151.3(3) . . ?
O61 Lu1 O52 117.6(3) . . ?
O51A Lu1 O52 74.5(3) . . ?
O52A Lu1 O52 18.7(3) . . ?
O62A Lu1 O52 55.5(3) . . ?
O61A Lu1 O52 104.0(3) . . ?
O62 Lu1 O52 65.6(3) . . ?
O71A Lu1 O52 107.3(3) . . ?
O11 Lu1 O71 75.4(3) . . ?
O31 Lu1 O71 75.8(3) . . ?
O72A Lu1 O71 16.1(3) . . ?
O61 Lu1 O71 98.8(3) . . ?
O51A Lu1 O71 77.7(3) . . ?
O52A Lu1 O71 129.9(3) . . ?
O62A Lu1 O71 142.3(4) . . ?
O61A Lu1 O71 112.5(3) . . ?
O62 Lu1 O71 138.4(4) . . ?
O71A Lu1 O71 38.7(3) . . ?
O52 Lu1 O71 140.3(3) . . ?
C12 C11 C17 119.6(5) . . ?
C12 C11 C16 120.5(5) . . ?
C17 C11 C16 119.9(5) . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
O12 C15 C14 126.0(5) . . ?
O12 C15 C16 113.2(4) . . ?
C14 C15 C16 120.8(5) . . ?
O11 C16 C15 120.8(4) . . ?
O11 C16 C11 121.9(4) . . ?
C15 C16 C11 117.3(4) . . ?
N11 C17 C11 123.5(5) . . ?
N11 C17 H17A 118.2 . . ?
C11 C17 H17A 118.2 . . ?
C19 C18 C23 121.1(5) . . ?
C19 C18 N11 117.0(5) . . ?
C23 C18 N11 122.0(6) . . ?
C18 C19 C20 119.2(6) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C21 C20 C19 120.9(7) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 120.8(6) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C18 C23 C22 118.1(7) . . ?
C18 C23 H23A 120.9 . . ?
C22 C23 H23A 120.9 . . ?
O12 C24 H24A 109.5 . . ?
O12 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O12 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 O11 Lu1 135.7(3) . . ?
C15 O12 C24 117.8(4) . . ?
C17 N11 C18 129.3(5) . . ?
C17 N11 H11A 115.4 . . ?
C18 N11 H11A 115.4 . . ?
C32 C31 C36 120.3(4) . . ?
C32 C31 C37 119.5(4) . . ?
C36 C31 C37 120.2(4) . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 119.6(5) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 O32 126.1(5) . . ?
C34 C35 C36 121.5(5) . . ?
O32 C35 C36 112.4(4) . . ?
O31 C36 C35 120.2(4) . . ?
O31 C36 C31 122.5(4) . . ?
C35 C36 C31 117.3(4) . . ?
N31 C37 C31 123.1(4) . . ?
N31 C37 H37A 118.4 . . ?
C31 C37 H37A 118.4 . . ?
C39 C38 C43 121.9(6) . . ?
C39 C38 N31 116.0(5) . . ?
C43 C38 N31 122.0(5) . . ?
C38 C39 C40 119.1(7) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
C41 C40 C39 119.4(7) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C42 C41 C40 120.3(6) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 121.6(7) . . ?
C41 C42 H42A 119.2 . . ?
C43 C42 H42A 119.2 . . ?
C38 C43 C42 117.7(7) . . ?
C38 C43 H43A 121.2 . . ?
C42 C43 H43A 121.2 . . ?
O32 C44 H44A 109.5 . . ?
O32 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O32 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 O31 Lu1 128.0(3) . . ?
C35 O32 C44 116.4(4) . . ?
C35 O32 Lu1 114.4(3) . . ?
C44 O32 Lu1 128.9(3) . . ?
C37 N31 C38 128.6(4) . . ?
C37 N31 H31A 115.7 . . ?
C38 N31 H31A 115.7 . . ?
O63 N61 O61 123.0(8) . . ?
O63 N61 O62 119.8(8) . . ?
O61 N61 O62 117.2(8) . . ?
O63 N61 Lu1 175.4(6) . . ?
O61 N61 Lu1 53.3(5) . . ?
O62 N61 Lu1 63.9(6) . . ?
N61 O61 Lu1 99.8(6) . . ?
N61 O62 Lu1 88.5(6) . . ?
O63A N61A O62A 122.9(7) . . ?
O63A N61A O61A 121.0(8) . . ?
O62A N61A O61A 116.1(7) . . ?
O63A N61A Lu1 174.2(4) . . ?
O62A N61A Lu1 55.6(4) . . ?
O61A N61A Lu1 60.8(4) . . ?
N61A O61A Lu1 92.0(5) . . ?
N61A O62A Lu1 97.8(5) . . ?
O53 N51 O52 121.3(8) . . ?
O53 N51 O51 120.7(8) . . ?
O52 N51 O51 118.0(8) . . ?
N51 O51 Lu1 95.2(6) . . ?
N51 O52 Lu1 96.6(6) . . ?
O53A N51A O51A 119.8(9) . . ?
O53A N51A O52A 120.5(9) . . ?
O51A N51A O52A 119.7(9) . . ?
O53A N51A Lu1 174.1(5) . . ?
O51A N51A Lu1 59.7(5) . . ?
O52A N51A Lu1 60.3(6) . . ?
N51A O51A Lu1 91.8(6) . . ?
N51A O52A Lu1 91.1(7) . . ?
O73 N71 O72 121.8(8) . . ?
O73 N71 O71 119.7(8) . . ?
O72 N71 O71 118.5(8) . . ?
N71 O71 Lu1 97.6(6) . . ?
N71 O72 Lu1 94.5(5) . . ?
O71A N71A O72A 121.9(9) . . ?
O71A N71A O73A 117.7(8) . . ?
O72A N71A O73A 120.4(8) . . ?
O71A N71A Lu1 66.4(5) . . ?
O72A N71A Lu1 55.8(6) . . ?
O73A N71A Lu1 173.0(5) . . ?
N71A O71A Lu1 86.1(6) . . ?
N71A O72A Lu1 96.8(6) . . ?

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
O111 Lu2 N161 O162 123(3) 4_655 . . . ?
O111 Lu2 N161 O162 -100(3) . . . . ?
O171 Lu2 N161 O162 -67(3) 4_655 . . . ?
O171 Lu2 N161 O162 47(3) . . . . ?
O151 Lu2 N161 O162 36(3) 4_655 . . . ?
O151 Lu2 N161 O162 -13(3) . . . . ?
O112 Lu2 N161 O162 -161(3) . . . . ?
O112 Lu2 N161 O162 177(3) 4_655 . . . ?
O161 Lu2 N161 O162 -38(4) 4_655 . . . ?
O161 Lu2 N161 O162 121(4) . . . . ?
N151 Lu2 N161 O162 10(3) . . . . ?
O111 Lu2 N161 O161 2.1(4) 4_655 . . . ?
O111 Lu2 N161 O161 139.0(4) . . . . ?
O171 Lu2 N161 O161 172.6(7) 4_655 . . . ?
O171 Lu2 N161 O161 -73.4(5) . . . . ?
O151 Lu2 N161 O161 -84.3(4) 4_655 . . . ?
O151 Lu2 N161 O161 -133.9(4) . . . . ?
O112 Lu2 N161 O161 78.7(4) . . . . ?
O112 Lu2 N161 O161 55.9(5) 4_655 . . . ?
O161 Lu2 N161 O161 -159.1(4) 4_655 . . . ?
N151 Lu2 N161 O161 -110.4(4) . . . . ?
O111 Lu2 N161 O171 -170.5(4) 4_655 . . 4_655 ?
O111 Lu2 N161 O171 -33.6(4) . . . 4_655 ?
O171 Lu2 N161 O171 114.0(5) . . . 4_655 ?
O151 Lu2 N161 O171 103.1(4) 4_655 . . 4_655 ?
O151 Lu2 N161 O171 53.5(4) . . . 4_655 ?
O112 Lu2 N161 O171 -93.9(4) . . . 4_655 ?
O112 Lu2 N161 O171 -116.7(4) 4_655 . . 4_655 ?
O161 Lu2 N161 O171 28.3(6) 4_655 . . 4_655 ?
O161 Lu2 N161 O171 -172.6(7) . . . 4_655 ?
N151 Lu2 N161 O171 77.0(4) . . . 4_655 ?
O162 N161 O161 Lu2 -171.6(7) . . . . ?
O171 N161 O161 Lu2 6.7(6) 4_655 . . . ?
O111 Lu2 O161 N161 -177.7(4) 4_655 . . . ?
O111 Lu2 O161 N161 -47.3(4) . . . . ?
O171 Lu2 O161 N161 -4.1(4) 4_655 . . . ?
O171 Lu2 O161 N161 125.7(4) . . . . ?
O151 Lu2 O161 N161 83.3(4) 4_655 . . . ?
O151 Lu2 O161 N161 47.6(4) . . . . ?
O112 Lu2 O161 N161 -91.8(4) . . . . ?
O112 Lu2 O161 N161 -141.2(4) 4_655 . . . ?
O161 Lu2 O161 N161 64.8(4) 4_655 . . . ?
N151 Lu2 O161 N161 64.8(4) . . . . ?
O111 Lu2 N151 O151 -21.1(2) 4_655 . . 4_655 ?
O111 Lu2 N151 O151 158.9(2) . . . 4_655 ?
O171 Lu2 N151 O151 92.2(2) 4_655 . . 4_655 ?
O171 Lu2 N151 O151 -87.8(2) . . . 4_655 ?
O151 Lu2 N151 O151 -180.0 . . . 4_655 ?
O112 Lu2 N151 O151 79.9(3) . . . 4_655 ?
O112 Lu2 N151 O151 -100.1(3) 4_655 . . 4_655 ?
O161 Lu2 N151 O151 -139.1(2) 4_655 . . 4_655 ?
O161 Lu2 N151 O151 40.9(2) . . . 4_655 ?
N161 Lu2 N151 O151 65.1(3) . . . 4_655 ?
O111 Lu2 N151 O151 158.9(2) 4_655 . . . ?
O111 Lu2 N151 O151 -21.1(2) . . . . ?
O171 Lu2 N151 O151 -87.8(2) 4_655 . . . ?
O171 Lu2 N151 O151 92.2(2) . . . . ?
O151 Lu2 N151 O151 180.0 4_655 . . . ?
O112 Lu2 N151 O151 -100.1(3) . . . . ?
O112 Lu2 N151 O151 79.9(3) 4_655 . . . ?
O161 Lu2 N151 O151 40.9(2) 4_655 . . . ?
O161 Lu2 N151 O151 -139.1(2) . . . . ?
N161 Lu2 N151 O151 -115.0(3) . . . . ?
O111 Lu2 N151 O152 0(100) 4_655 . . . ?
O111 Lu2 N151 O152 0(100) . . . . ?
O171 Lu2 N151 O152 0(100) 4_655 . . . ?
O171 Lu2 N151 O152 0(100) . . . . ?
O151 Lu2 N151 O152 0(100) 4_655 . . . ?
O151 Lu2 N151 O152 0(100) . . . . ?
O112 Lu2 N151 O152 0(100) . . . . ?
O112 Lu2 N151 O152 0(100) 4_655 . . . ?
O161 Lu2 N151 O152 0(100) 4_655 . . . ?
O161 Lu2 N151 O152 0(99) . . . . ?
N161 Lu2 N151 O152 0(100) . . . . ?
O151 N151 O151 Lu2 0.0 4_655 . . . ?
O152 N151 O151 Lu2 180.0 . . . . ?
O111 Lu2 O151 N151 -28.7(3) 4_655 . . . ?
O111 Lu2 O151 N151 160.5(2) . . . . ?
O171 Lu2 O151 N151 82.7(2) 4_655 . . . ?
O171 Lu2 O151 N151 -78.8(2) . . . . ?
O151 Lu2 O151 N151 0.0 4_655 . . . ?
O112 Lu2 O151 N151 114.5(2) . . . . ?
O112 Lu2 O151 N151 -127.8(2) 4_655 . . . ?
O161 Lu2 O151 N151 -134.0(2) 4_655 . . . ?
O161 Lu2 O151 N151 42.0(2) . . . . ?
N161 Lu2 O151 N151 60.8(2) . . . . ?
O111 Lu2 O171 N161 146.0(4) 4_655 . . 4_655 ?
O111 Lu2 O171 N161 10.7(5) . . . 4_655 ?
O171 Lu2 O171 N161 -94.3(4) 4_655 . . 4_655 ?
O151 Lu2 O171 N161 -122.0(4) 4_655 . . 4_655 ?
O151 Lu2 O171 N161 -67.0(4) . . . 4_655 ?
O112 Lu2 O171 N161 98.2(4) . . . 4_655 ?
O112 Lu2 O171 N161 78.2(4) 4_655 . . 4_655 ?
O161 Lu2 O171 N161 4.1(4) 4_655 . . 4_655 ?
O161 Lu2 O171 N161 -162.2(4) . . . 4_655 ?
N151 Lu2 O171 N161 -94.3(4) . . . 4_655 ?
N161 Lu2 O171 N161 -132.4(5) . . . 4_655 ?
C116 C111 C112 C113 -2.5(7) . . . . ?
C117 C111 C112 C113 173.2(5) . . . . ?
C111 C112 C113 C114 1.6(8) . . . . ?
C112 C113 C114 C115 -0.3(8) . . . . ?
C113 C114 C115 O112 179.4(5) . . . . ?
C113 C114 C115 C116 0.0(8) . . . . ?
C114 C115 C116 O111 -179.8(4) . . . . ?
O112 C115 C116 O111 0.7(6) . . . . ?
C114 C115 C116 C111 -0.9(7) . . . . ?
O112 C115 C116 C111 179.6(4) . . . . ?
C117 C111 C116 O111 5.3(7) . . . . ?
C112 C111 C116 O111 -179.0(4) . . . . ?
C117 C111 C116 C115 -173.5(4) . . . . ?
C112 C111 C116 C115 2.1(7) . . . . ?
C116 C111 C117 N111 2.6(7) . . . . ?
C112 C111 C117 N111 -172.9(4) . . . . ?
C123 C118 C119 C120 1.5(7) . . . . ?
N111 C118 C119 C120 -178.9(4) . . . . ?
C118 C119 C120 C121 -0.9(7) . . . . ?
C119 C120 C121 C122 -0.8(8) . . . . ?
C120 C121 C122 C123 1.9(8) . . . . ?
C119 C118 C123 C122 -0.5(7) . . . . ?
N111 C118 C123 C122 179.9(4) . . . . ?
C121 C122 C123 C118 -1.2(7) . . . . ?
C111 C117 N111 C118 174.5(4) . . . . ?
C123 C118 N111 C117 -8.4(7) . . . . ?
C119 C118 N111 C117 172.0(4) . . . . ?
C115 C116 O111 Lu2 -3.6(6) . . . . ?
C111 C116 O111 Lu2 177.6(3) . . . . ?
O111 Lu2 O111 C116 42.3(3) 4_655 . . . ?
O171 Lu2 O111 C116 -75.9(4) 4_655 . . . ?
O171 Lu2 O111 C116 144.2(3) . . . . ?
O151 Lu2 O111 C116 -124.5(3) 4_655 . . . ?
O151 Lu2 O111 C116 -146.8(4) . . . . ?
O112 Lu2 O111 C116 3.2(3) . . . . ?
O112 Lu2 O111 C116 78.3(4) 4_655 . . . ?
O161 Lu2 O111 C116 149.9(4) 4_655 . . . ?
O161 Lu2 O111 C116 -42.6(4) . . . . ?
N151 Lu2 O111 C116 -137.7(3) . . . . ?
N161 Lu2 O111 C116 -61.5(4) . . . . ?
C114 C115 O112 C124 4.4(8) . . . . ?
C116 C115 O112 C124 -176.1(5) . . . . ?
C114 C115 O112 Lu2 -177.6(4) . . . . ?
C116 C115 O112 Lu2 1.9(5) . . . . ?
O111 Lu2 O112 C115 -155.6(4) 4_655 . . . ?
O111 Lu2 O112 C115 -2.5(3) . . . . ?
O171 Lu2 O112 C115 80.5(3) 4_655 . . . ?
O171 Lu2 O112 C115 -107.9(3) . . . . ?
O151 Lu2 O112 C115 128.7(3) 4_655 . . . ?
O151 Lu2 O112 C115 49.5(4) . . . . ?
O112 Lu2 O112 C115 -87.6(3) 4_655 . . . ?
O161 Lu2 O112 C115 -39.5(4) 4_655 . . . ?
O161 Lu2 O112 C115 134.8(4) . . . . ?
N151 Lu2 O112 C115 92.4(3) . . . . ?
N161 Lu2 O112 C115 107.5(4) . . . . ?
O111 Lu2 O112 C124 22.0(5) 4_655 . . . ?
O111 Lu2 O112 C124 175.1(5) . . . . ?
O171 Lu2 O112 C124 -101.9(5) 4_655 . . . ?
O171 Lu2 O112 C124 69.7(5) . . . . ?
O151 Lu2 O112 C124 -53.7(5) 4_655 . . . ?
O151 Lu2 O112 C124 -132.8(4) . . . . ?
O112 Lu2 O112 C124 90.1(5) 4_655 . . . ?
O161 Lu2 O112 C124 138.2(5) 4_655 . . . ?
O161 Lu2 O112 C124 -47.6(5) . . . . ?
N151 Lu2 O112 C124 -89.9(5) . . . . ?
N161 Lu2 O112 C124 -74.9(5) . . . . ?
C17 C11 C12 C13 176.7(5) . . . . ?
C16 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C12 C13 C14 C15 1.1(8) . . . . ?
C13 C14 C15 O12 -179.7(5) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?
O12 C15 C16 O11 -1.6(7) . . . . ?
C14 C15 C16 O11 179.1(5) . . . . ?
O12 C15 C16 C11 178.6(4) . . . . ?
C14 C15 C16 C11 -0.7(7) . . . . ?
C12 C11 C16 O11 -178.6(5) . . . . ?
C17 C11 C16 O11 4.2(7) . . . . ?
C12 C11 C16 C15 1.2(7) . . . . ?
C17 C11 C16 C15 -176.0(5) . . . . ?
C12 C11 C17 N11 -176.8(5) . . . . ?
C16 C11 C17 N11 0.4(8) . . . . ?
C23 C18 C19 C20 0.3(8) . . . . ?
N11 C18 C19 C20 -179.3(5) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
C19 C20 C21 C22 -0.8(9) . . . . ?
C20 C21 C22 C23 1.2(10) . . . . ?
C19 C18 C23 C22 0.0(8) . . . . ?
N11 C18 C23 C22 179.6(5) . . . . ?
C21 C22 C23 C18 -0.8(9) . . . . ?
C15 C16 O11 Lu1 -17.1(7) . . . . ?
C11 C16 O11 Lu1 162.7(4) . . . . ?
O31 Lu1 O11 C16 132.3(4) . . . . ?
O72A Lu1 O11 C16 84.9(5) . . . . ?
O61 Lu1 O11 C16 9.4(6) . . . . ?
O51A Lu1 O11 C16 -179(96) . . . . ?
O52A Lu1 O11 C16 -121.3(5) . . . . ?
O62A Lu1 O11 C16 -47.1(5) . . . . ?
O61A Lu1 O11 C16 -7.0(6) . . . . ?
O62 Lu1 O11 C16 -39.1(5) . . . . ?
O71A Lu1 O11 C16 140.9(5) . . . . ?
O52 Lu1 O11 C16 -102.4(5) . . . . ?
O71 Lu1 O11 C16 100.6(5) . . . . ?
C14 C15 O12 C24 7.1(8) . . . . ?
C16 C15 O12 C24 -172.2(5) . . . . ?
C11 C17 N11 C18 178.7(5) . . . . ?
C19 C18 N11 C17 -167.7(5) . . . . ?
C23 C18 N11 C17 12.7(8) . . . . ?
C36 C31 C32 C33 0.0(7) . . . . ?
C37 C31 C32 C33 -179.3(5) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C33 C34 C35 O32 179.3(5) . . . . ?
C33 C34 C35 C36 0.7(8) . . . . ?
C34 C35 C36 O31 179.3(5) . . . . ?
O32 C35 C36 O31 0.5(6) . . . . ?
C34 C35 C36 C31 -0.8(7) . . . . ?
O32 C35 C36 C31 -179.6(4) . . . . ?
C32 C31 C36 O31 -179.6(4) . . . . ?
C37 C31 C36 O31 -0.4(7) . . . . ?
C32 C31 C36 C35 0.5(7) . . . . ?
C37 C31 C36 C35 179.7(4) . . . . ?
C32 C31 C37 N31 179.7(5) . . . . ?
C36 C31 C37 N31 0.5(7) . . . . ?
C43 C38 C39 C40 0.1(11) . . . . ?
N31 C38 C39 C40 -180.0(6) . . . . ?
C38 C39 C40 C41 0.0(12) . . . . ?
C39 C40 C41 C42 -0.2(11) . . . . ?
C40 C41 C42 C43 0.2(11) . . . . ?
C39 C38 C43 C42 0.0(9) . . . . ?
N31 C38 C43 C42 180.0(5) . . . . ?
C41 C42 C43 C38 -0.1(10) . . . . ?
C35 C36 O31 Lu1 -11.4(6) . . . . ?
C31 C36 O31 Lu1 168.8(3) . . . . ?
O11 Lu1 O31 C36 157.6(3) . . . . ?
O72A Lu1 O31 C36 -154.3(4) . . . . ?
O61 Lu1 O31 C36 -68.7(5) . . . . ?
O51A Lu1 O31 C36 109.1(5) . . . . ?
O52A Lu1 O31 C36 61.4(5) . . . . ?
O62A Lu1 O31 C36 -23.2(5) . . . . ?
O61A Lu1 O31 C36 -55.9(4) . . . . ?
O62 Lu1 O31 C36 -32.4(5) . . . . ?
O71A Lu1 O31 C36 149.3(4) . . . . ?
O52 Lu1 O31 C36 47.2(5) . . . . ?
O71 Lu1 O31 C36 -170.8(4) . . . . ?
C34 C35 O32 C44 2.6(7) . . . . ?
C36 C35 O32 C44 -178.7(4) . . . . ?
C34 C35 O32 Lu1 -171.1(4) . . . . ?
C36 C35 O32 Lu1 7.6(5) . . . . ?
O11 Lu1 O32 C35 -160.1(3) . . . . ?
O31 Lu1 O32 C35 -9.2(3) . . . . ?
O72A Lu1 O32 C35 12.8(5) . . . . ?
O61 Lu1 O32 C35 75.2(4) . . . . ?
O51A Lu1 O32 C35 -84.9(4) . . . . ?
O52A Lu1 O32 C35 -137.5(4) . . . . ?
O62A Lu1 O32 C35 143.6(4) . . . . ?
O61A Lu1 O32 C35 86.3(4) . . . . ?
O62 Lu1 O32 C35 132.1(4) . . . . ?
O71A Lu1 O32 C35 -59.7(4) . . . . ?
O52 Lu1 O32 C35 -157.6(4) . . . . ?
O71 Lu1 O32 C35 -11.6(5) . . . . ?
O11 Lu1 O32 C44 27.2(5) . . . . ?
O31 Lu1 O32 C44 178.1(4) . . . . ?
O72A Lu1 O32 C44 -159.9(5) . . . . ?
O61 Lu1 O32 C44 -97.5(5) . . . . ?
O51A Lu1 O32 C44 102.4(4) . . . . ?
O52A Lu1 O32 C44 49.8(5) . . . . ?
O62A Lu1 O32 C44 -29.1(4) . . . . ?
O61A Lu1 O32 C44 -86.4(4) . . . . ?
O62 Lu1 O32 C44 -40.6(4) . . . . ?
O71A Lu1 O32 C44 127.5(4) . . . . ?
O52 Lu1 O32 C44 29.7(4) . . . . ?
O71 Lu1 O32 C44 175.7(4) . . . . ?
C31 C37 N31 C38 -179.7(5) . . . . ?
C39 C38 N31 C37 -178.7(6) . . . . ?
C43 C38 N31 C37 1.2(8) . . . . ?
O11 Lu1 N61 O63 88(6) . . . . ?
O31 Lu1 N61 O63 -75(6) . . . . ?
O72A Lu1 N61 O63 4(6) . . . . ?
O61 Lu1 N61 O63 -39(7) . . . . ?
O51A Lu1 N61 O63 -159(6) . . . . ?
O52A Lu1 N61 O63 169(6) . . . . ?
O62A Lu1 N61 O63 143(7) . . . . ?
O61A Lu1 N61 O63 -64(6) . . . . ?
O62 Lu1 N61 O63 145(6) . . . . ?
O71A Lu1 N61 O63 5(7) . . . . ?
O52 Lu1 N61 O63 159(6) . . . . ?
O71 Lu1 N61 O63 4(6) . . . . ?
O11 Lu1 N61 O61 126.3(6) . . . . ?
O31 Lu1 N61 O61 -36.7(6) . . . . ?
O72A Lu1 N61 O61 42.3(6) . . . . ?
O51A Lu1 N61 O61 -120.5(10) . . . . ?
O52A Lu1 N61 O61 -152.2(7) . . . . ?
O62A Lu1 N61 O61 -178.8(8) . . . . ?
O61A Lu1 N61 O61 -25.2(11) . . . . ?
O62 Lu1 N61 O61 -176.6(6) . . . . ?
O71A Lu1 N61 O61 43.5(8) . . . . ?
O52 Lu1 N61 O61 -161.9(6) . . . . ?
O71 Lu1 N61 O61 42.9(6) . . . . ?
O11 Lu1 N61 O62 -57.1(6) . . . . ?
O31 Lu1 N61 O62 139.9(6) . . . . ?
O72A Lu1 N61 O62 -141.1(7) . . . . ?
O61 Lu1 N61 O62 176.6(6) . . . . ?
O51A Lu1 N61 O62 56.1(10) . . . . ?
O52A Lu1 N61 O62 24.4(7) . . . . ?
O62A Lu1 N61 O62 -2.2(10) . . . . ?
O61A Lu1 N61 O62 151.4(9) . . . . ?
O71A Lu1 N61 O62 -139.9(10) . . . . ?
O52 Lu1 N61 O62 14.7(7) . . . . ?
O71 Lu1 N61 O62 -140.5(7) . . . . ?
O63 N61 O61 Lu1 176.5(6) . . . . ?
O62 N61 O61 Lu1 -3.5(6) . . . . ?
O11 Lu1 O61 N61 -64.9(6) . . . . ?
O31 Lu1 O61 N61 143.3(6) . . . . ?
O72A Lu1 O61 N61 -138.8(6) . . . . ?
O51A Lu1 O61 N61 137.7(8) . . . . ?
O52A Lu1 O61 N61 36.1(8) . . . . ?
O62A Lu1 O61 N61 0.8(5) . . . . ?
O61A Lu1 O61 N61 30.3(12) . . . . ?
O62 Lu1 O61 N61 1.9(3) . . . . ?
O71A Lu1 O61 N61 -158.9(4) . . . . ?
O52 Lu1 O61 N61 20.5(7) . . . . ?
O71 Lu1 O61 N61 -143.2(5) . . . . ?
O63 N61 O62 Lu1 -176.9(5) . . . . ?
O61 N61 O62 Lu1 3.1(5) . . . . ?
O11 Lu1 O62 N61 127.1(6) . . . . ?
O31 Lu1 O62 N61 -47.4(7) . . . . ?
O72A Lu1 O62 N61 47.3(8) . . . . ?
O61 Lu1 O62 N61 -1.9(3) . . . . ?
O51A Lu1 O62 N61 -156.7(5) . . . . ?
O52A Lu1 O62 N61 -156.7(7) . . . . ?
O62A Lu1 O62 N61 173(3) . . . . ?
O61A Lu1 O62 N61 -11.5(4) . . . . ?
O71A Lu1 O62 N61 127.0(8) . . . . ?
O52 Lu1 O62 N61 -163.9(7) . . . . ?
O71 Lu1 O62 N61 56.5(9) . . . . ?
O11 Lu1 N61A O63A -117(6) . . . . ?
O31 Lu1 N61A O63A 73(6) . . . . ?
O72A Lu1 N61A O63A 156(6) . . . . ?
O61 Lu1 N61A O63A 121(6) . . . . ?
O51A Lu1 N61A O63A -22(6) . . . . ?
O52A Lu1 N61A O63A -40(6) . . . . ?
O62A Lu1 N61A O63A -77(6) . . . . ?
O61A Lu1 N61A O63A 110(6) . . . . ?
O62 Lu1 N61A O63A -82(6) . . . . ?
O71A Lu1 N61A O63A -179(100) . . . . ?
O52 Lu1 N61A O63A -49(6) . . . . ?
O71 Lu1 N61A O63A 159(6) . . . . ?
O11 Lu1 N61A O62A -39.9(5) . . . . ?
O31 Lu1 N61A O62A 150.0(4) . . . . ?
O72A Lu1 N61A O62A -126.5(5) . . . . ?
O61 Lu1 N61A O62A -162.4(7) . . . . ?
O51A Lu1 N61A O62A 55.3(6) . . . . ?
O52A Lu1 N61A O62A 37.4(5) . . . . ?
O61A Lu1 N61A O62A -173.1(4) . . . . ?
O62 Lu1 N61A O62A -5.4(17) . . . . ?
O71A Lu1 N61A O62A -101.6(14) . . . . ?
O52 Lu1 N61A O62A 27.6(5) . . . . ?
O71 Lu1 N61A O62A -124.1(6) . . . . ?
O11 Lu1 N61A O61A 133.2(3) . . . . ?
O31 Lu1 N61A O61A -36.9(4) . . . . ?
O72A Lu1 N61A O61A 46.5(4) . . . . ?
O61 Lu1 N61A O61A 10.7(7) . . . . ?
O51A Lu1 N61A O61A -131.7(6) . . . . ?
O52A Lu1 N61A O61A -149.5(5) . . . . ?
O62A Lu1 N61A O61A 173.1(4) . . . . ?
O62 Lu1 N61A O61A 167.7(16) . . . . ?
O71A Lu1 N61A O61A 71.5(14) . . . . ?
O52 Lu1 N61A O61A -159.3(4) . . . . ?
O71 Lu1 N61A O61A 48.9(5) . . . . ?
O63A N61A O61A Lu1 -173.6(4) . . . . ?
O62A N61A O61A Lu1 6.4(4) . . . . ?
O11 Lu1 O61A N61A -56.5(4) . . . . ?
O31 Lu1 O61A N61A 144.7(3) . . . . ?
O72A Lu1 O61A N61A -139.2(4) . . . . ?
O61 Lu1 O61A N61A -150.1(18) . . . . ?
O51A Lu1 O61A N61A 104.3(9) . . . . ?
O52A Lu1 O61A N61A 34.8(5) . . . . ?
O62A Lu1 O61A N61A -3.8(2) . . . . ?
O62 Lu1 O61A N61A -4.9(6) . . . . ?
O71A Lu1 O61A N61A -162.6(4) . . . . ?
O52 Lu1 O61A N61A 20.9(4) . . . . ?
O71 Lu1 O61A N61A -143.1(4) . . . . ?
O63A N61A O62A Lu1 173.3(4) . . . . ?
O61A N61A O62A Lu1 -6.7(4) . . . . ?
O11 Lu1 O62A N61A 141.6(4) . . . . ?
O31 Lu1 O62A N61A -37.9(5) . . . . ?
O72A Lu1 O62A N61A 69.1(6) . . . . ?
O61 Lu1 O62A N61A 12.3(5) . . . . ?
O51A Lu1 O62A N61A -147.2(4) . . . . ?
O52A Lu1 O62A N61A -140.8(6) . . . . ?
O61A Lu1 O62A N61A 3.9(3) . . . . ?
O62 Lu1 O62A N61A 8(2) . . . . ?
O71A Lu1 O62A N61A 158.7(5) . . . . ?
O52 Lu1 O62A N61A -146.5(6) . . . . ?
O71 Lu1 O62A N61A 83.9(6) . . . . ?
O53 N51 O51 Lu1 -175.3(5) . . . . ?
O52 N51 O51 Lu1 4.7(5) . . . . ?
O11 Lu1 O51 N51 67.9(4) . . . . ?
O31 Lu1 O51 N51 -144.6(4) . . . . ?
O72A Lu1 O51 N51 143.2(4) . . . . ?
O61 Lu1 O51 N51 -81.8(7) . . . . ?
O51A Lu1 O51 N51 144.1(10) . . . . ?
O52A Lu1 O51 N51 -4.1(7) . . . . ?
O62A Lu1 O51 N51 -15.4(5) . . . . ?
O61A Lu1 O51 N51 -66.7(6) . . . . ?
O62 Lu1 O51 N51 -22.7(6) . . . . ?
O71A Lu1 O51 N51 138.5(5) . . . . ?
O52 Lu1 O51 N51 -2.7(3) . . . . ?
O71 Lu1 O51 N51 141.3(5) . . . . ?
O53 N51 O52 Lu1 175.2(5) . . . . ?
O51 N51 O52 Lu1 -4.8(5) . . . . ?
O11 Lu1 O52 N51 -96.3(4) . . . . ?
O31 Lu1 O52 N51 50.7(5) . . . . ?
O72A Lu1 O52 N51 -81.2(7) . . . . ?
O61 Lu1 O52 N51 145.9(5) . . . . ?
O51A Lu1 O52 N51 -12.8(5) . . . . ?
O52A Lu1 O52 N51 5.1(12) . . . . ?
O62A Lu1 O52 N51 167.7(6) . . . . ?
O61A Lu1 O52 N51 143.5(4) . . . . ?
O62 Lu1 O52 N51 162.4(6) . . . . ?
O71A Lu1 O52 N51 -34.5(5) . . . . ?
O71 Lu1 O52 N51 -59.9(7) . . . . ?
O11 Lu1 N51A O53A -177(100) . . . . ?
O31 Lu1 N51A O53A -29(8) . . . . ?
O72A Lu1 N51A O53A -106(8) . . . . ?
O61 Lu1 N51A O53A 42(8) . . . . ?
O51A Lu1 N51A O53A -87(8) . . . . ?
O52A Lu1 N51A O53A 99(8) . . . . ?
O62A Lu1 N51A O53A 101(8) . . . . ?
O61A Lu1 N51A O53A 56(8) . . . . ?
O62 Lu1 N51A O53A 95(8) . . . . ?
O71A Lu1 N51A O53A -103(8) . . . . ?
O52 Lu1 N51A O53A 107(8) . . . . ?
O71 Lu1 N51A O53A -106(8) . . . . ?
O11 Lu1 N51A O51A -89.4(5) . . . . ?
O31 Lu1 N51A O51A 58.0(5) . . . . ?
O72A Lu1 N51A O51A -18.6(6) . . . . ?
O61 Lu1 N51A O51A 129.5(7) . . . . ?
O52A Lu1 N51A O51A -173.2(5) . . . . ?
O62A Lu1 N51A O51A -171.3(5) . . . . ?
O61A Lu1 N51A O51A 142.9(5) . . . . ?
O62 Lu1 N51A O51A -177.3(6) . . . . ?
O71A Lu1 N51A O51A -15.9(5) . . . . ?
O52 Lu1 N51A O51A -165.9(6) . . . . ?
O71 Lu1 N51A O51A -18.2(5) . . . . ?
O11 Lu1 N51A O52A 83.8(6) . . . . ?
O31 Lu1 N51A O52A -128.8(6) . . . . ?
O72A Lu1 N51A O52A 154.6(7) . . . . ?
O61 Lu1 N51A O52A -57.4(8) . . . . ?
O51A Lu1 N51A O52A 173.2(5) . . . . ?
O62A Lu1 N51A O52A 1.9(6) . . . . ?
O61A Lu1 N51A O52A -43.9(6) . . . . ?
O62 Lu1 N51A O52A -4.1(7) . . . . ?
O71A Lu1 N51A O52A 157.3(6) . . . . ?
O52 Lu1 N51A O52A 7.3(8) . . . . ?
O71 Lu1 N51A O52A 155.0(6) . . . . ?
O53A N51A O51A Lu1 173.2(5) . . . . ?
O52A N51A O51A Lu1 -6.8(5) . . . . ?
O11 Lu1 O51A N51A 84.8(4) . . . . ?
O31 Lu1 O51A N51A -120.1(5) . . . . ?
O72A Lu1 O51A N51A 164.1(5) . . . . ?
O61 Lu1 O51A N51A -114.5(9) . . . . ?
O52A Lu1 O51A N51A 3.9(3) . . . . ?
O62A Lu1 O51A N51A 11.2(7) . . . . ?
O61A Lu1 O51A N51A -78.8(9) . . . . ?
O62 Lu1 O51A N51A 3.9(8) . . . . ?
O71A Lu1 O51A N51A 156.6(7) . . . . ?
O52 Lu1 O51A N51A 10.6(5) . . . . ?
O71 Lu1 O51A N51A 162.0(5) . . . . ?
O53A N51A O52A Lu1 -173.2(5) . . . . ?
O51A N51A O52A Lu1 6.8(5) . . . . ?
O11 Lu1 O52A N51A -89.7(5) . . . . ?
O31 Lu1 O52A N51A 55.9(6) . . . . ?
O72A Lu1 O52A N51A -40.1(10) . . . . ?
O61 Lu1 O52A N51A 148.7(5) . . . . ?
O51A Lu1 O52A N51A -3.9(3) . . . . ?
O62A Lu1 O52A N51A -178.0(6) . . . . ?
O61A Lu1 O52A N51A 150.3(4) . . . . ?
O62 Lu1 O52A N51A 176.1(6) . . . . ?
O71A Lu1 O52A N51A -20.7(5) . . . . ?
O52 Lu1 O52A N51A -163.2(17) . . . . ?
O71 Lu1 O52A N51A -32.2(8) . . . . ?
O73 N71 O71 Lu1 -179.8(5) . . . . ?
O72 N71 O71 Lu1 0.2(5) . . . . ?
O11 Lu1 O71 N71 -119.7(5) . . . . ?
O31 Lu1 O71 N71 77.6(5) . . . . ?
O72A Lu1 O71 N71 -14.3(13) . . . . ?
O61 Lu1 O71 N71 1.6(6) . . . . ?
O51A Lu1 O71 N71 158.3(6) . . . . ?
O52A Lu1 O71 N71 -177.7(5) . . . . ?
O62A Lu1 O71 N71 -59.3(7) . . . . ?
O61A Lu1 O71 N71 -0.1(6) . . . . ?
O62 Lu1 O71 N71 -42.9(8) . . . . ?
O71A Lu1 O71 N71 163.8(9) . . . . ?
O52 Lu1 O71 N71 -155.4(4) . . . . ?
O73 N71 O72 Lu1 179.8(4) . . . . ?
O71 N71 O72 Lu1 -0.2(4) . . . . ?
O11 Lu1 O72 N71 59.3(4) . . . . ?
O31 Lu1 O72 N71 -86.7(4) . . . . ?
O72A Lu1 O72 N71 7.1(6) . . . . ?
O61 Lu1 O72 N71 -177.7(6) . . . . ?
O51A Lu1 O72 N71 -25.3(5) . . . . ?
O52A Lu1 O72 N71 69(9) . . . . ?
O62A Lu1 O72 N71 147.0(4) . . . . ?
O61A Lu1 O72 N71 -179.9(5) . . . . ?
O62 Lu1 O72 N71 153.1(5) . . . . ?
O71A Lu1 O72 N71 -9.9(4) . . . . ?
O52 Lu1 O72 N71 127.7(8) . . . . ?
O71 Lu1 O72 N71 0.1(3) . . . . ?
O11 Lu1 N71A O71A 82.2(4) . . . . ?
O31 Lu1 N71A O71A -86.4(3) . . . . ?
O72A Lu1 N71A O71A -173.5(4) . . . . ?
O61 Lu1 N71A O71A -159.1(5) . . . . ?
O51A Lu1 N71A O71A -3.8(4) . . . . ?
O52A Lu1 N71A O71A 19.5(5) . . . . ?
O62A Lu1 N71A O71A 125.6(6) . . . . ?
O61A Lu1 N71A O71A -160.4(4) . . . . ?
O62 Lu1 N71A O71A 146.5(6) . . . . ?
O52 Lu1 N71A O71A 37.4(4) . . . . ?
O71 Lu1 N71A O71A -170.5(17) . . . . ?
O11 Lu1 N71A O72A -104.3(5) . . . . ?
O31 Lu1 N71A O72A 87.2(5) . . . . ?
O61 Lu1 N71A O72A 14.4(5) . . . . ?
O51A Lu1 N71A O72A 169.7(5) . . . . ?
O52A Lu1 N71A O72A -166.9(6) . . . . ?
O62A Lu1 N71A O72A -60.9(6) . . . . ?
O61A Lu1 N71A O72A 13.2(5) . . . . ?
O62 Lu1 N71A O72A -40.0(6) . . . . ?
O71A Lu1 N71A O72A 173.5(4) . . . . ?
O52 Lu1 N71A O72A -149.1(6) . . . . ?
O71 Lu1 N71A O72A 3.0(19) . . . . ?
O11 Lu1 N71A O73A -45(5) . . . . ?
O31 Lu1 N71A O73A 146(5) . . . . ?
O72A Lu1 N71A O73A 59(5) . . . . ?
O61 Lu1 N71A O73A 74(5) . . . . ?
O51A Lu1 N71A O73A -131(5) . . . . ?
O52A Lu1 N71A O73A -108(5) . . . . ?
O62A Lu1 N71A O73A -2(5) . . . . ?
O61A Lu1 N71A O73A 72(5) . . . . ?
O62 Lu1 N71A O73A 19(5) . . . . ?
O71A Lu1 N71A O73A -127(5) . . . . ?
O52 Lu1 N71A O73A -90(5) . . . . ?
O71 Lu1 N71A O73A 62(5) . . . . ?
O72A N71A O71A Lu1 -6.3(4) . . . . ?
O73A N71A O71A Lu1 173.7(4) . . . . ?
O11 Lu1 O71A N71A -88.2(3) . . . . ?
O31 Lu1 O71A N71A 87.0(3) . . . . ?
O72A Lu1 O71A N71A 3.6(2) . . . . ?
O61 Lu1 O71A N71A 28.3(6) . . . . ?
O51A Lu1 O71A N71A 174.5(6) . . . . ?
O52A Lu1 O71A N71A -162.9(4) . . . . ?
O62A Lu1 O71A N71A -106.3(7) . . . . ?
O61A Lu1 O71A N71A 32.5(6) . . . . ?
O62 Lu1 O71A N71A -88.1(10) . . . . ?
O52 Lu1 O71A N71A -151.1(3) . . . . ?
O71 Lu1 O71A N71A 3.0(5) . . . . ?
O71A N71A O72A Lu1 7.0(4) . . . . ?
O73A N71A O72A Lu1 -173.0(4) . . . . ?
O11 Lu1 O72A N71A 69.0(4) . . . . ?
O31 Lu1 O72A N71A -86.3(4) . . . . ?
O61 Lu1 O72A N71A -166.4(5) . . . . ?
O51A Lu1 O72A N71A -9.4(5) . . . . ?
O52A Lu1 O72A N71A 20.3(9) . . . . ?
O62A Lu1 O72A N71A 143.6(4) . . . . ?
O61A Lu1 O72A N71A -169.0(4) . . . . ?
O62 Lu1 O72A N71A 155.3(4) . . . . ?
O71A Lu1 O72A N71A -3.6(2) . . . . ?
O52 Lu1 O72A N71A 54.4(8) . . . . ?
O71 Lu1 O72A N71A -2.1(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        29.12
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.185
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.103
