# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1012948'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H80 Er4 N8 O18 S4, 3.5(C H2 Cl2) '
_chemical_formula_sum            'C117.50 H87 Cl7 Er4 N8 O18 S4'
_chemical_formula_weight         2944.38

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   15.6938(4)
_cell_length_b                   27.3924(8)
_cell_length_c                   26.7304(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3270(10)
_cell_angle_gamma                90.00
_cell_volume                     11471.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.40

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5788
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5016
_exptl_absorpt_correction_T_max  0.8826
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            85984
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1207
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.59
_reflns_number_total             25294
_reflns_number_gt                14004
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'

_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. 

 The highest residual electron density of 4.67 e/Ang³ is at 0.08 Ang from 
 Cl31. This peak is due to the disorder of CH2Cl2 molecule.The solvate CH2Cl2 
 molecules were modelled with some restraints on C-Cl distances and thermal 
 displacement parameters. In addition, the structure contains some restraints 
 on the geometry of H atom of the μ3-OH group, resulting in 77 restraints in 
 the final refinement cycle.
;

_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)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25294
_refine_ls_number_parameters     1435
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1680
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_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
Er1 Er 0.15760(3) 0.579129(15) 0.262179(17) 0.01805(12) Uani 1 1 d D . .
Er2 Er 0.31797(3) 0.635411(16) 0.178359(18) 0.02027(13) Uani 1 1 d D . .
Er3 Er 0.35516(3) 0.513346(15) 0.218821(18) 0.01977(13) Uani 1 1 d D . .
Er4 Er 0.19335(3) 0.457918(16) 0.303625(18) 0.02067(13) Uani 1 1 d D . .
Cl11 Cl 0.0522(5) 0.5734(3) 0.4243(3) 0.167(2) Uani 1 1 d DU . .
Cl12 Cl 0.1577(5) 0.5103(3) 0.4861(3) 0.167(2) Uani 1 1 d D . .
Cl21 Cl 0.3474(3) 0.33315(16) 0.51515(16) 0.0835(14) Uani 1 1 d . . .
Cl22 Cl 0.5107(3) 0.3136(2) 0.4738(2) 0.114(2) Uani 1 1 d . . .
Cl31 Cl 0.0010(5) 0.7362(3) 0.0019(3) 0.1531(19) Uani 1 1 d . . .
Cl32 Cl -0.0695(5) 0.8271(3) -0.0223(3) 0.1531(19) Uani 1 1 d D . .
Cl41 Cl 0.3742(9) 0.5789(5) 0.0039(5) 0.137(5) Uani 0.50 1 d PU . .
Cl42 Cl 0.3931(11) 0.4822(6) 0.0084(7) 0.175(6) Uani 0.50 1 d PDU . .
S1 S 0.3319(2) 0.42032(10) 0.42344(11) 0.0355(7) Uani 1 1 d . . .
S2 S 0.0564(3) 0.41303(13) 0.41235(16) 0.0602(11) Uani 1 1 d D . .
S3 S 0.1778(2) 0.67269(11) 0.05968(12) 0.0404(8) Uani 1 1 d . . .
S4 S 0.4541(2) 0.68839(13) 0.07407(16) 0.0617(12) Uani 1 1 d . . .
O1 O 0.2299(4) 0.5375(2) 0.3304(3) 0.0227(16) Uani 1 1 d . . .
O2 O 0.0757(4) 0.5126(2) 0.2876(3) 0.0240(17) Uani 1 1 d . . .
O3 O 0.2843(4) 0.5554(2) 0.1510(3) 0.0244(17) Uani 1 1 d . . .
O4 O 0.4359(4) 0.5801(2) 0.1914(3) 0.0274(18) Uani 1 1 d . . .
O11 O 0.3011(4) 0.5875(2) 0.2474(3) 0.0197(15) Uani 1 1 d . . .
O12 O 0.2121(4) 0.5045(2) 0.2332(2) 0.0181(15) Uani 1 1 d . . .
O51 O 0.0319(5) 0.6182(3) 0.2764(3) 0.0302(18) Uani 1 1 d . . .
O52 O 0.1912(4) 0.6425(2) 0.3148(2) 0.0207(16) Uani 1 1 d . . .
O61 O 0.3081(4) 0.7159(2) 0.1528(3) 0.0264(17) Uani 1 1 d . . .
O62 O 0.3880(5) 0.6771(3) 0.2389(3) 0.0299(18) Uani 1 1 d . . .
O71 O 0.1790(4) 0.6440(2) 0.2047(3) 0.0211(16) Uani 1 1 d . . .
O72 O 0.0723(4) 0.5647(2) 0.1884(3) 0.0226(16) Uani 1 1 d . . .
O81 O 0.3251(5) 0.4501(3) 0.1662(3) 0.0289(18) Uani 1 1 d . . .
O82 O 0.4797(5) 0.4741(3) 0.2059(3) 0.0327(19) Uani 1 1 d . . .
O91 O 0.1231(5) 0.4165(2) 0.2428(3) 0.0265(17) Uani 1 1 d . . .
O92 O 0.1961(4) 0.3783(2) 0.3313(3) 0.0254(17) Uani 1 1 d . . .
O101 O 0.3341(4) 0.4492(2) 0.2773(3) 0.0231(16) Uani 1 1 d . . .
O102 O 0.4399(5) 0.5294(2) 0.2917(3) 0.0280(18) Uani 1 1 d . . .
N11 N 0.2841(6) 0.4575(3) 0.3844(3) 0.030(2) Uani 1 1 d . . .
N12 N 0.3921(6) 0.4586(3) 0.4563(4) 0.040(3) Uani 1 1 d . . .
N21 N 0.0800(6) 0.4481(3) 0.3643(4) 0.034(2) Uani 1 1 d . . .
N22 N -0.0420(7) 0.4264(4) 0.4163(5) 0.063(4) Uani 1 1 d D . .
N31 N 0.2258(6) 0.6343(3) 0.0984(3) 0.027(2) Uani 1 1 d . . .
N32 N 0.1165(7) 0.6343(4) 0.0266(4) 0.043(3) Uani 1 1 d . . .
N41 N 0.4312(6) 0.6495(3) 0.1177(4) 0.037(3) Uani 1 1 d . . .
N42 N 0.5532(8) 0.6738(5) 0.0651(5) 0.068(4) Uani 1 1 d . . .
C1 C 0.1383(13) 0.5714(7) 0.4665(8) 0.149(10) Uani 1 1 d DU . .
H1A H 0.1272 0.5920 0.4959 0.179 Uiso 1 1 calc R . .
H1B H 0.1892 0.5845 0.4509 0.179 Uiso 1 1 calc R . .
C2 C 0.4053(11) 0.2985(7) 0.4751(7) 0.091(6) Uani 1 1 d U . .
H2A H 0.4011 0.2638 0.4850 0.110 Uiso 1 1 calc R . .
H2B H 0.3787 0.3017 0.4408 0.110 Uiso 1 1 calc R . .
C3 C -0.0034(14) 0.7952(8) 0.0236(8) 0.132(9) Uani 1 1 d DU . .
H3A H 0.0544 0.8098 0.0267 0.159 Uiso 1 1 calc R . .
H3B H -0.0285 0.7962 0.0567 0.159 Uiso 1 1 calc R . .
C4 C 0.422(3) 0.5350(12) 0.0412(16) 0.140(19) Uani 0.50 1 d PDU . .
H4A H 0.3993 0.5351 0.0751 0.168 Uiso 0.50 1 calc PR . .
H4B H 0.4846 0.5392 0.0443 0.168 Uiso 0.50 1 calc PR . .
C11 C 0.3151(7) 0.5024(4) 0.3956(4) 0.025(2) Uani 1 1 d . . .
C12 C 0.3778(7) 0.5037(4) 0.4363(4) 0.029(3) Uani 1 1 d . . .
C13 C 0.4145(7) 0.5485(4) 0.4513(4) 0.035(3) Uani 1 1 d . . .
H13 H 0.4557 0.5510 0.4787 0.042 Uiso 1 1 calc R . .
C14 C 0.3876(8) 0.5874(4) 0.4247(4) 0.035(3) Uani 1 1 d . . .
H14 H 0.4123 0.6179 0.4342 0.042 Uiso 1 1 calc R . .
C15 C 0.3256(8) 0.5879(4) 0.3836(4) 0.032(3) Uani 1 1 d . . .
H15 H 0.3109 0.6176 0.3670 0.039 Uiso 1 1 calc R . .
C16 C 0.2873(6) 0.5448(3) 0.3681(4) 0.018(2) Uani 1 1 d . . .
C21 C 0.0100(8) 0.4716(4) 0.3514(5) 0.037(3) Uani 1 1 d . . .
C22 C -0.0639(9) 0.4599(4) 0.3788(5) 0.048(4) Uani 1 1 d . . .
C23 C -0.1419(8) 0.4835(5) 0.3679(6) 0.060(4) Uani 1 1 d . . .
H23 H -0.1905 0.4776 0.3865 0.072 Uiso 1 1 calc R . .
C24 C -0.1437(9) 0.5147(5) 0.3300(6) 0.056(4) Uani 1 1 d . . .
H24 H -0.1958 0.5314 0.3221 0.067 Uiso 1 1 calc R . .
C25 C -0.0737(8) 0.5253(5) 0.3000(5) 0.046(3) Uani 1 1 d . . .
H25 H -0.0816 0.5469 0.2722 0.055 Uiso 1 1 calc R . .
C26 C 0.0067(8) 0.5042(4) 0.3111(5) 0.033(3) Uani 1 1 d . . .
C31 C 0.1974(7) 0.5909(4) 0.0860(4) 0.026(2) Uani 1 1 d . . .
C32 C 0.1345(8) 0.5894(4) 0.0454(5) 0.037(3) Uani 1 1 d . . .
C33 C 0.0992(8) 0.5447(5) 0.0304(5) 0.045(3) Uani 1 1 d . . .
H33 H 0.0585 0.5428 0.0027 0.054 Uiso 1 1 calc R . .
C34 C 0.1245(7) 0.5033(4) 0.0566(4) 0.031(3) Uani 1 1 d . . .
H34 H 0.1004 0.4726 0.0469 0.038 Uiso 1 1 calc R . .
C35 C 0.1861(7) 0.5055(4) 0.0980(4) 0.030(3) Uani 1 1 d . . .
H35 H 0.2000 0.4763 0.1159 0.035 Uiso 1 1 calc R . .
C36 C 0.2266(6) 0.5485(3) 0.1133(4) 0.019(2) Uani 1 1 d U . .
C41 C 0.5016(7) 0.6251(5) 0.1293(5) 0.042(3) Uani 1 1 d . . .
C42 C 0.5741(9) 0.6373(5) 0.0995(6) 0.057(4) Uani 1 1 d . . .
C43 C 0.6505(10) 0.6110(6) 0.1068(7) 0.075(5) Uani 1 1 d . . .
H43 H 0.6976 0.6160 0.0867 0.090 Uiso 1 1 calc R . .
C44 C 0.6524(10) 0.5774(5) 0.1454(7) 0.077(5) Uani 1 1 d . . .
H44 H 0.7046 0.5604 0.1524 0.092 Uiso 1 1 calc R . .
C45 C 0.5845(8) 0.5659(4) 0.1752(6) 0.055(4) Uani 1 1 d . . .
H45 H 0.5915 0.5418 0.2007 0.066 Uiso 1 1 calc R . .
C46 C 0.5058(8) 0.5904(4) 0.1672(5) 0.038(3) Uani 1 1 d . . .
C51 C 0.0065(7) 0.6533(3) 0.3037(4) 0.024(2) Uani 1 1 d . . .
C52 C 0.1496(7) 0.6733(4) 0.3413(4) 0.028(3) Uani 1 1 d . . .
C53 C 0.0630(7) 0.6789(4) 0.3370(4) 0.031(3) Uani 1 1 d . . .
H53 H 0.0388 0.7022 0.3584 0.038 Uiso 1 1 calc R . .
C61 C 0.3403(7) 0.7561(4) 0.1700(4) 0.024(2) Uani 1 1 d . . .
C62 C 0.4143(7) 0.7204(4) 0.2464(4) 0.029(3) Uani 1 1 d . . .
C63 C 0.3890(8) 0.7593(4) 0.2149(4) 0.037(3) Uani 1 1 d U . .
H63 H 0.4069 0.7910 0.2253 0.044 Uiso 1 1 calc R . .
C71 C 0.1146(7) 0.6685(4) 0.1845(4) 0.021(2) Uani 1 1 d . . .
C72 C 0.0296(6) 0.5948(3) 0.1612(4) 0.018(2) Uani 1 1 d . . .
C73 C 0.0440(7) 0.6464(4) 0.1616(4) 0.027(3) Uani 1 1 d U . .
H73 H 0.0022 0.6667 0.1451 0.032 Uiso 1 1 calc R . .
C81 C 0.3642(7) 0.4181(3) 0.1413(4) 0.026(3) Uani 1 1 d . . .
C82 C 0.5060(7) 0.4400(4) 0.1798(5) 0.031(3) Uani 1 1 d . . .
C83 C 0.4528(7) 0.4125(4) 0.1466(4) 0.032(3) Uani 1 1 d . . .
H83 H 0.4785 0.3888 0.1264 0.039 Uiso 1 1 calc R . .
C91 C 0.0892(7) 0.3737(4) 0.2379(4) 0.023(2) Uani 1 1 d . . .
C92 C 0.1564(6) 0.3397(4) 0.3165(4) 0.021(2) Uani 1 1 d . . .
C93 C 0.1046(7) 0.3367(4) 0.2720(4) 0.027(2) Uani 1 1 d U . .
H93 H 0.0776 0.3063 0.2648 0.033 Uiso 1 1 calc R . .
C101 C 0.3967(7) 0.4256(3) 0.2997(4) 0.027(3) Uani 1 1 d . . .
C102 C 0.4823(7) 0.4995(4) 0.3187(4) 0.030(3) Uani 1 1 d . . .
C103 C 0.4679(7) 0.4482(4) 0.3208(4) 0.033(3) Uani 1 1 d . . .
H103 H 0.5101 0.4286 0.3380 0.039 Uiso 1 1 calc R . .
C104 C 0.3878(7) 0.3702(3) 0.3003(4) 0.028(3) Uani 1 1 d . . .
C105 C 0.4313(8) 0.3424(4) 0.3364(5) 0.036(3) Uani 1 1 d . . .
H105 H 0.4679 0.3578 0.3612 0.044 Uiso 1 1 calc R . .
C106 C 0.4218(7) 0.2923(4) 0.3365(4) 0.031(3) Uani 1 1 d . . .
H106 H 0.4517 0.2729 0.3613 0.037 Uiso 1 1 calc R . .
C107 C 0.3680(8) 0.2706(4) 0.3001(6) 0.050(4) Uani 1 1 d . . .
H107 H 0.3595 0.2363 0.3008 0.060 Uiso 1 1 calc R . .
C108 C 0.3262(7) 0.2982(4) 0.2624(5) 0.037(3) Uani 1 1 d . . .
H108 H 0.2920 0.2831 0.2363 0.044 Uiso 1 1 calc R . .
C109 C 0.3363(7) 0.3490(4) 0.2643(4) 0.030(3) Uani 1 1 d . . .
H109 H 0.3065 0.3688 0.2399 0.036 Uiso 1 1 calc R . .
C110 C 0.5557(7) 0.5205(4) 0.3509(4) 0.031(3) Uani 1 1 d . . .
C111 C 0.5849(8) 0.4984(4) 0.3958(5) 0.038(3) Uani 1 1 d . . .
H111 H 0.5596 0.4690 0.4064 0.046 Uiso 1 1 calc R . .
C112 C 0.6507(7) 0.5195(4) 0.4248(5) 0.038(3) Uani 1 1 d . . .
H112 H 0.6684 0.5052 0.4561 0.045 Uiso 1 1 calc R . .
C113 C 0.6911(8) 0.5610(5) 0.4090(5) 0.049(4) Uani 1 1 d . . .
H113 H 0.7383 0.5742 0.4284 0.059 Uiso 1 1 calc R . .
C114 C 0.6624(8) 0.5830(4) 0.3651(6) 0.049(4) Uani 1 1 d . . .
H114 H 0.6893 0.6120 0.3544 0.059 Uiso 1 1 calc R . .
C115 C 0.5944(8) 0.5634(4) 0.3361(5) 0.042(3) Uani 1 1 d . . .
H115 H 0.5743 0.5794 0.3061 0.050 Uiso 1 1 calc R . .
C511 C -0.0863(7) 0.6649(4) 0.2990(5) 0.031(3) Uani 1 1 d . . .
C512 C -0.1237(8) 0.6949(5) 0.3330(6) 0.055(4) Uani 1 1 d . . .
H512 H -0.0894 0.7090 0.3597 0.066 Uiso 1 1 calc R . .
C513 C -0.2101(11) 0.7047(5) 0.3288(7) 0.072(5) Uani 1 1 d . . .
H513 H -0.2350 0.7258 0.3521 0.086 Uiso 1 1 calc R . .
C514 C -0.2602(8) 0.6837(4) 0.2901(6) 0.047(4) Uani 1 1 d . . .
H514 H -0.3201 0.6891 0.2876 0.057 Uiso 1 1 calc R . .
C515 C -0.2222(8) 0.6545(5) 0.2549(5) 0.047(3) Uani 1 1 d . . .
H515 H -0.2555 0.6413 0.2273 0.056 Uiso 1 1 calc R . .
C516 C -0.1353(7) 0.6450(4) 0.2605(5) 0.037(3) Uani 1 1 d . . .
H516 H -0.1097 0.6243 0.2371 0.044 Uiso 1 1 calc R . .
C521 C 0.2034(7) 0.7043(4) 0.3766(4) 0.031(3) Uani 1 1 d . . .
C522 C 0.1734(8) 0.7167(4) 0.4231(4) 0.038(3) Uani 1 1 d . . .
H522 H 0.1195 0.7054 0.4327 0.046 Uiso 1 1 calc R . .
C523 C 0.2235(12) 0.7458(5) 0.4546(6) 0.067(5) Uani 1 1 d . . .
H523 H 0.2047 0.7540 0.4866 0.081 Uiso 1 1 calc R . .
C524 C 0.3017(10) 0.7634(5) 0.4402(6) 0.058(4) Uani 1 1 d . . .
H524 H 0.3356 0.7836 0.4624 0.070 Uiso 1 1 calc R . .
C525 C 0.3296(9) 0.7519(5) 0.3948(6) 0.057(4) Uani 1 1 d . . .
H525 H 0.3824 0.7644 0.3848 0.069 Uiso 1 1 calc R . .
C526 C 0.2798(8) 0.7211(4) 0.3621(5) 0.039(3) Uani 1 1 d . . .
H526 H 0.2996 0.7123 0.3304 0.046 Uiso 1 1 calc R . .
C611 C 0.3235(7) 0.8002(4) 0.1396(4) 0.028(3) Uani 1 1 d . . .
C612 C 0.3285(7) 0.8477(4) 0.1610(5) 0.039(3) Uani 1 1 d . . .
H612 H 0.3446 0.8519 0.1955 0.047 Uiso 1 1 calc R . .
C613 C 0.3100(8) 0.8874(4) 0.1311(6) 0.045(3) Uani 1 1 d . . .
H613 H 0.3125 0.9192 0.1452 0.054 Uiso 1 1 calc R . .
C614 C 0.2875(8) 0.8817(5) 0.0801(6) 0.056(4) Uani 1 1 d . . .
H614 H 0.2765 0.9099 0.0601 0.067 Uiso 1 1 calc R . .
C615 C 0.2809(9) 0.8372(4) 0.0587(5) 0.050(4) Uani 1 1 d . . .
H615 H 0.2661 0.8336 0.0239 0.060 Uiso 1 1 calc R . .
C616 C 0.2970(9) 0.7958(4) 0.0902(5) 0.049(4) Uani 1 1 d . . .
H616 H 0.2890 0.7641 0.0763 0.059 Uiso 1 1 calc R . .
C621 C 0.4726(7) 0.7279(4) 0.2920(4) 0.025(2) Uani 1 1 d . . .
C622 C 0.5099(8) 0.7733(4) 0.3046(5) 0.038(3) Uani 1 1 d . . .
H622 H 0.4989 0.8011 0.2839 0.046 Uiso 1 1 calc R . .
C623 C 0.5632(7) 0.7768(4) 0.3480(5) 0.036(3) Uani 1 1 d . . .
H623 H 0.5910 0.8069 0.3558 0.043 Uiso 1 1 calc R . .
C624 C 0.5763(8) 0.7385(5) 0.3792(5) 0.045(3) Uani 1 1 d . . .
H624 H 0.6097 0.7426 0.4098 0.054 Uiso 1 1 calc R . .
C625 C 0.5416(8) 0.6936(4) 0.3671(5) 0.041(3) Uani 1 1 d . . .
H625 H 0.5532 0.6663 0.3882 0.049 Uiso 1 1 calc R . .
C626 C 0.4901(7) 0.6888(4) 0.3243(5) 0.039(3) Uani 1 1 d . . .
H626 H 0.4657 0.6579 0.3163 0.046 Uiso 1 1 calc R . .
C711 C 0.1184(7) 0.7231(4) 0.1882(4) 0.028(3) Uani 1 1 d . . .
C712 C 0.0754(8) 0.7535(4) 0.1541(5) 0.040(3) Uani 1 1 d . . .
H712 H 0.0421 0.7395 0.1269 0.048 Uiso 1 1 calc R . .
C713 C 0.0796(8) 0.8039(4) 0.1585(6) 0.049(4) Uani 1 1 d . . .
H713 H 0.0514 0.8242 0.1339 0.058 Uiso 1 1 calc R . .
C714 C 0.1258(8) 0.8245(4) 0.1996(5) 0.040(3) Uani 1 1 d . . .
H714 H 0.1267 0.8589 0.2041 0.048 Uiso 1 1 calc R . .
C715 C 0.1706(8) 0.7941(4) 0.2341(5) 0.041(3) Uani 1 1 d . . .
H715 H 0.2042 0.8078 0.2613 0.049 Uiso 1 1 calc R . .
C716 C 0.1654(7) 0.7441(4) 0.2280(4) 0.031(3) Uani 1 1 d . . .
H716 H 0.1948 0.7235 0.2519 0.037 Uiso 1 1 calc R . .
C721 C -0.0434(7) 0.5743(3) 0.1277(4) 0.027(3) Uani 1 1 d . . .
C722 C -0.0735(7) 0.5978(4) 0.0849(4) 0.028(3) Uani 1 1 d . . .
H722 H -0.0499 0.6283 0.0758 0.033 Uiso 1 1 calc R . .
C723 C -0.1385(8) 0.5768(4) 0.0550(5) 0.040(3) Uani 1 1 d . . .
H723 H -0.1583 0.5926 0.0248 0.048 Uiso 1 1 calc R . .
C724 C -0.1738(7) 0.5346(5) 0.0681(5) 0.043(3) Uani 1 1 d . . .
H724 H -0.2194 0.5209 0.0477 0.051 Uiso 1 1 calc R . .
C725 C -0.1446(8) 0.5109(4) 0.1108(5) 0.045(3) Uani 1 1 d . . .
H725 H -0.1698 0.4808 0.1195 0.054 Uiso 1 1 calc R . .
C726 C -0.0782(7) 0.5303(4) 0.1418(4) 0.032(3) Uani 1 1 d . . .
H726 H -0.0578 0.5139 0.1715 0.038 Uiso 1 1 calc R . .
C811 C 0.3132(6) 0.3850(3) 0.1074(4) 0.023(2) Uani 1 1 d . . .
C812 C 0.3432(7) 0.3654(4) 0.0638(4) 0.032(3) Uani 1 1 d . . .
H812 H 0.3982 0.3742 0.0538 0.038 Uiso 1 1 calc R . .
C813 C 0.2932(8) 0.3330(4) 0.0347(5) 0.039(3) Uani 1 1 d . . .
H813 H 0.3138 0.3206 0.0045 0.046 Uiso 1 1 calc R . .
C814 C 0.2158(8) 0.3190(4) 0.0491(5) 0.039(3) Uani 1 1 d . . .
H814 H 0.1825 0.2966 0.0291 0.047 Uiso 1 1 calc R . .
C815 C 0.1841(8) 0.3374(5) 0.0934(5) 0.046(3) Uani 1 1 d . . .
H815 H 0.1296 0.3277 0.1036 0.055 Uiso 1 1 calc R . .
C816 C 0.2331(6) 0.3697(4) 0.1218(4) 0.025(2) Uani 1 1 d . . .
H816 H 0.2122 0.3819 0.1521 0.030 Uiso 1 1 calc R . .
C821 C 0.6015(7) 0.4272(4) 0.1849(5) 0.030(3) Uani 1 1 d . . .
C822 C 0.6408(8) 0.3995(5) 0.1497(6) 0.064(5) Uani 1 1 d . . .
H822 H 0.6088 0.3876 0.1211 0.076 Uiso 1 1 calc R . .
C823 C 0.7274(8) 0.3890(5) 0.1564(6) 0.065(5) Uani 1 1 d . . .
H823 H 0.7549 0.3695 0.1329 0.077 Uiso 1 1 calc R . .
C824 C 0.7736(8) 0.4081(5) 0.1990(6) 0.047(4) Uani 1 1 d . . .
H824 H 0.8330 0.4016 0.2041 0.056 Uiso 1 1 calc R . .
C825 C 0.7353(8) 0.4343(5) 0.2310(5) 0.047(4) Uani 1 1 d . . .
H825 H 0.7674 0.4468 0.2594 0.056 Uiso 1 1 calc R . .
C826 C 0.6498(7) 0.4448(4) 0.2253(5) 0.035(3) Uani 1 1 d . . .
H826 H 0.6239 0.4643 0.2495 0.042 Uiso 1 1 calc R . .
C911 C 0.0311(6) 0.3666(3) 0.1912(4) 0.018(2) Uani 1 1 d . . .
C912 C -0.0099(7) 0.3241(4) 0.1805(4) 0.025(2) Uani 1 1 d . . .
H912 H -0.0036 0.2978 0.2036 0.030 Uiso 1 1 calc R . .
C913 C -0.0613(7) 0.3178(4) 0.1366(4) 0.032(3) Uani 1 1 d . . .
H913 H -0.0902 0.2878 0.1301 0.039 Uiso 1 1 calc R . .
C914 C -0.0699(7) 0.3566(4) 0.1019(4) 0.033(3) Uani 1 1 d . . .
H914 H -0.1051 0.3534 0.0720 0.039 Uiso 1 1 calc R . .
C915 C -0.0267(7) 0.3987(4) 0.1124(4) 0.034(3) Uani 1 1 d . . .
H915 H -0.0297 0.4245 0.0887 0.041 Uiso 1 1 calc R . .
C916 C 0.0211(7) 0.4045(4) 0.1564(4) 0.027(3) Uani 1 1 d . . .
H916 H 0.0480 0.4349 0.1635 0.032 Uiso 1 1 calc R . .
C921 C 0.1673(6) 0.2960(3) 0.3487(4) 0.020(2) Uani 1 1 d . . .
C922 C 0.1560(7) 0.2476(3) 0.3312(4) 0.024(2) Uani 1 1 d . . .
H922 H 0.1393 0.2419 0.2969 0.028 Uiso 1 1 calc R . .
C923 C 0.1690(7) 0.2085(4) 0.3633(5) 0.033(3) Uani 1 1 d . . .
H923 H 0.1606 0.1763 0.3508 0.040 Uiso 1 1 calc R . .
C924 C 0.1937(8) 0.2153(4) 0.4125(5) 0.041(3) Uani 1 1 d . . .
H924 H 0.2014 0.1880 0.4342 0.049 Uiso 1 1 calc R . .
C925 C 0.2075(9) 0.2618(5) 0.4309(5) 0.049(4) Uani 1 1 d . . .
H925 H 0.2251 0.2668 0.4651 0.059 Uiso 1 1 calc R . .
C926 C 0.1952(8) 0.3017(4) 0.3985(4) 0.035(3) Uani 1 1 d . . .
H926 H 0.2064 0.3337 0.4110 0.042 Uiso 1 1 calc R . .
H12 H 0.1825(13) 0.4954(8) 0.2081(7) 0.042 Uiso 1 1 d D . .
H11 H 0.3303(13) 0.5965(8) 0.2733(7) 0.042 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O52 2.278(6) . ?
Er1 O51 2.296(7) . ?
Er1 O11 2.320(7) . ?
Er1 O72 2.352(7) . ?
Er1 O2 2.353(7) . ?
Er1 O12 2.362(6) . ?
Er1 O1 2.382(7) . ?
Er1 O71 2.385(7) . ?
Er1 Er4 3.5347(6) . ?
Er1 Er2 3.7928(7) . ?
Er1 Er3 3.8236(6) . ?
Er2 O62 2.219(7) . ?
Er2 O11 2.293(6) . ?
Er2 O61 2.310(6) . ?
Er2 O71 2.342(6) . ?
Er2 O3 2.360(6) . ?
Er2 O4 2.403(7) . ?
Er2 N41 2.503(9) . ?
Er2 N31 2.511(9) . ?
Er2 Er3 3.5521(6) . ?
Er3 O81 2.265(7) . ?
Er3 O82 2.275(7) . ?
Er3 O12 2.312(6) . ?
Er3 O102 2.336(7) . ?
Er3 O11 2.348(6) . ?
Er3 O4 2.365(7) . ?
Er3 O3 2.369(7) . ?
Er3 O101 2.387(7) . ?
Er3 Er4 3.8158(7) . ?
Er4 O91 2.224(7) . ?
Er4 O92 2.302(6) . ?
Er4 O12 2.307(6) . ?
Er4 O1 2.354(6) . ?
Er4 O101 2.369(7) . ?
Er4 O2 2.396(7) . ?
Er4 N21 2.489(9) . ?
Er4 N11 2.517(9) . ?
Cl11 C1 1.710(16) . ?
Cl12 C1 1.777(16) . ?
Cl21 C2 1.728(17) . ?
Cl22 C2 1.708(18) . ?
Cl31 C3 1.72(2) . ?
Cl32 C3 1.787(15) . ?
Cl41 C4 1.71(4) . ?
Cl42 C4 1.738(19) . ?
S1 N11 1.611(9) . ?
S1 N12 1.634(10) . ?
S2 N22 1.597(11) . ?
S2 N21 1.663(10) . ?
S3 N31 1.628(9) . ?
S3 N32 1.647(11) . ?
S4 N41 1.636(10) . ?
S4 N42 1.639(12) . ?
O1 C16 1.328(11) . ?
O2 C26 1.304(12) . ?
O3 C36 1.330(12) . ?
O4 C46 1.335(12) . ?
O11 H11 0.84(2) . ?
O12 H12 0.83(2) . ?
O51 C51 1.284(11) . ?
O52 C52 1.300(12) . ?
O61 C61 1.287(12) . ?
O62 C62 1.268(11) . ?
O71 C71 1.304(12) . ?
O72 C72 1.265(11) . ?
O81 C81 1.277(12) . ?
O82 C82 1.250(12) . ?
O91 C91 1.289(11) . ?
O92 C92 1.279(12) . ?
O101 C101 1.294(12) . ?
O102 C102 1.257(13) . ?
N11 C11 1.349(13) . ?
N12 C12 1.359(13) . ?
N21 C21 1.304(15) . ?
N22 C22 1.388(16) . ?
N31 C31 1.307(13) . ?
N32 C32 1.353(14) . ?
N41 C41 1.314(15) . ?
N42 C42 1.386(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 C12 1.423(15) . ?
C11 C16 1.429(13) . ?
C12 C13 1.404(15) . ?
C13 C14 1.335(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.425(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(13) . ?
C15 H15 0.9500 . ?
C21 C26 1.396(17) . ?
C21 C22 1.444(16) . ?
C22 C23 1.400(19) . ?
C23 C24 1.324(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.427(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(17) . ?
C25 H25 0.9500 . ?
C31 C32 1.425(16) . ?
C31 C36 1.432(14) . ?
C32 C33 1.393(16) . ?
C33 C34 1.381(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.429(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(14) . ?
C35 H35 0.9500 . ?
C41 C46 1.388(17) . ?
C41 C42 1.464(16) . ?
C42 C43 1.40(2) . ?
C43 C44 1.38(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.402(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.411(17) . ?
C45 H45 0.9500 . ?
C51 C53 1.407(15) . ?
C51 C511 1.489(15) . ?
C52 C53 1.367(15) . ?
C52 C521 1.493(16) . ?
C53 H53 0.9500 . ?
C61 C63 1.387(15) . ?
C61 C611 1.470(14) . ?
C62 C63 1.401(15) . ?
C62 C621 1.495(15) . ?
C63 H63 0.9500 . ?
C71 C73 1.373(15) . ?
C71 C711 1.501(13) . ?
C72 C73 1.433(13) . ?
C72 C721 1.519(14) . ?
C73 H73 0.9500 . ?
C81 C83 1.398(15) . ?
C81 C811 1.485(14) . ?
C82 C83 1.403(15) . ?
C82 C821 1.537(15) . ?
C83 H83 0.9500 . ?
C91 C93 1.375(13) . ?
C91 C911 1.515(14) . ?
C92 C93 1.403(14) . ?
C92 C921 1.480(13) . ?
C93 H93 0.9500 . ?
C101 C103 1.372(15) . ?
C101 C104 1.523(13) . ?
C102 C103 1.424(14) . ?
C102 C110 1.513(15) . ?
C103 H103 0.9500 . ?
C104 C109 1.352(15) . ?
C104 C105 1.379(15) . ?
C105 C106 1.382(15) . ?
C105 H105 0.9500 . ?
C106 C107 1.384(17) . ?
C106 H106 0.9500 . ?
C107 C108 1.393(17) . ?
C107 H107 0.9500 . ?
C108 C109 1.399(14) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?
C110 C115 1.391(16) . ?
C110 C111 1.398(16) . ?
C111 C112 1.380(16) . ?
C111 H111 0.9500 . ?
C112 C113 1.380(17) . ?
C112 H112 0.9500 . ?
C113 C114 1.373(18) . ?
C113 H113 0.9500 . ?
C114 C115 1.391(16) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C511 C516 1.363(16) . ?
C511 C512 1.381(16) . ?
C512 C513 1.380(19) . ?
C512 H512 0.9500 . ?
C513 C514 1.39(2) . ?
C513 H513 0.9500 . ?
C514 C515 1.394(18) . ?
C514 H514 0.9500 . ?
C515 C516 1.387(16) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C521 C526 1.362(16) . ?
C521 C522 1.396(15) . ?
C522 C523 1.373(18) . ?
C522 H522 0.9500 . ?
C523 C524 1.39(2) . ?
C523 H523 0.9500 . ?
C524 C525 1.35(2) . ?
C524 H524 0.9500 . ?
C525 C526 1.415(17) . ?
C525 H525 0.9500 . ?
C526 H526 0.9500 . ?
C611 C616 1.367(17) . ?
C611 C612 1.423(15) . ?
C612 C613 1.370(16) . ?
C612 H612 0.9500 . ?
C613 C614 1.395(19) . ?
C613 H613 0.9500 . ?
C614 C615 1.347(18) . ?
C614 H614 0.9500 . ?
C615 C616 1.426(17) . ?
C615 H615 0.9500 . ?
C616 H616 0.9500 . ?
C621 C626 1.391(15) . ?
C621 C622 1.407(14) . ?
C622 C623 1.395(16) . ?
C622 H622 0.9500 . ?
C623 C624 1.348(16) . ?
C623 H623 0.9500 . ?
C624 C625 1.377(16) . ?
C624 H624 0.9500 . ?
C625 C626 1.368(16) . ?
C625 H625 0.9500 . ?
C626 H626 0.9500 . ?
C711 C712 1.381(15) . ?
C711 C716 1.384(15) . ?
C712 C713 1.388(15) . ?
C712 H712 0.9500 . ?
C713 C714 1.400(18) . ?
C713 H713 0.9500 . ?
C714 C715 1.399(17) . ?
C714 H714 0.9500 . ?
C715 C716 1.382(15) . ?
C715 H715 0.9500 . ?
C716 H716 0.9500 . ?
C721 C722 1.374(15) . ?
C721 C726 1.385(14) . ?
C722 C723 1.384(15) . ?
C722 H722 0.9500 . ?
C723 C724 1.339(17) . ?
C723 H723 0.9500 . ?
C724 C725 1.369(17) . ?
C724 H724 0.9500 . ?
C725 C726 1.398(15) . ?
C725 H725 0.9500 . ?
C726 H726 0.9500 . ?
C811 C812 1.389(15) . ?
C811 C816 1.400(14) . ?
C812 C813 1.392(16) . ?
C812 H812 0.9500 . ?
C813 C814 1.351(16) . ?
C813 H813 0.9500 . ?
C814 C815 1.406(16) . ?
C814 H814 0.9500 . ?
C815 C816 1.371(15) . ?
C815 H815 0.9500 . ?
C816 H816 0.9500 . ?
C821 C826 1.371(15) . ?
C821 C822 1.381(16) . ?
C822 C823 1.389(17) . ?
C822 H822 0.9500 . ?
C823 C824 1.413(19) . ?
C823 H823 0.9500 . ?
C824 C825 1.292(17) . ?
C824 H824 0.9500 . ?
C825 C826 1.371(15) . ?
C825 H825 0.9500 . ?
C826 H826 0.9500 . ?
C911 C912 1.353(13) . ?
C911 C916 1.396(13) . ?
C912 C913 1.397(14) . ?
C912 H912 0.9500 . ?
C913 C914 1.412(15) . ?
C913 H913 0.9500 . ?
C914 C915 1.357(15) . ?
C914 H914 0.9500 . ?
C915 C916 1.367(15) . ?
C915 H915 0.9500 . ?
C916 H916 0.9500 . ?
C921 C926 1.384(15) . ?
C921 C922 1.414(13) . ?
C922 C923 1.380(14) . ?
C922 H922 0.9500 . ?
C923 C924 1.363(16) . ?
C923 H923 0.9500 . ?
C924 C925 1.377(16) . ?
C924 H924 0.9500 . ?
C925 C926 1.400(15) . ?
C925 H925 0.9500 . ?
C926 H926 0.9500 . ?

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
O52 Er1 O51 73.3(2) . . ?
O52 Er1 O11 80.6(2) . . ?
O51 Er1 O11 146.5(2) . . ?
O52 Er1 O72 138.2(2) . . ?
O51 Er1 O72 76.3(2) . . ?
O11 Er1 O72 112.7(2) . . ?
O52 Er1 O2 121.5(2) . . ?
O51 Er1 O2 79.9(2) . . ?
O11 Er1 O2 132.7(2) . . ?
O72 Er1 O2 79.5(2) . . ?
O52 Er1 O12 141.9(2) . . ?
O51 Er1 O12 142.1(2) . . ?
O11 Er1 O12 69.9(2) . . ?
O72 Er1 O12 77.3(2) . . ?
O2 Er1 O12 68.8(2) . . ?
O52 Er1 O1 79.0(2) . . ?
O51 Er1 O1 118.2(3) . . ?
O11 Er1 O1 75.7(2) . . ?
O72 Er1 O1 141.6(2) . . ?
O2 Er1 O1 69.6(2) . . ?
O12 Er1 O1 70.8(2) . . ?
O52 Er1 O71 78.1(2) . . ?
O51 Er1 O71 85.0(2) . . ?
O11 Er1 O71 69.0(2) . . ?
O72 Er1 O71 71.3(2) . . ?
O2 Er1 O71 149.6(2) . . ?
O12 Er1 O71 111.5(2) . . ?
O1 Er1 O71 140.5(2) . . ?
O52 Er1 Er4 119.73(17) . . ?
O51 Er1 Er4 120.57(18) . . ?
O11 Er1 Er4 90.49(15) . . ?
O72 Er1 Er4 100.22(16) . . ?
O2 Er1 Er4 42.38(17) . . ?
O12 Er1 Er4 40.22(16) . . ?
O1 Er1 Er4 41.42(15) . . ?
O71 Er1 Er4 151.13(16) . . ?
O52 Er1 Er2 85.26(17) . . ?
O51 Er1 Er2 120.94(18) . . ?
O11 Er1 Er2 34.45(16) . . ?
O72 Er1 Er2 86.46(16) . . ?
O2 Er1 Er2 151.39(17) . . ?
O12 Er1 Er2 83.85(15) . . ?
O1 Er1 Er2 110.11(16) . . ?
O71 Er1 Er2 36.26(16) . . ?
Er4 Er1 Er2 117.923(16) . . ?
O52 Er1 Er3 112.59(17) . . ?
O51 Er1 Er3 171.78(19) . . ?
O11 Er1 Er3 35.23(15) . . ?
O72 Er1 Er3 95.69(16) . . ?
O2 Er1 Er3 100.88(17) . . ?
O12 Er1 Er3 34.70(15) . . ?
O1 Er1 Er3 69.36(17) . . ?
O71 Er1 Er3 90.50(16) . . ?
Er4 Er1 Er3 62.328(12) . . ?
Er2 Er1 Er3 55.596(11) . . ?
O62 Er2 O11 77.5(2) . . ?
O62 Er2 O61 75.3(3) . . ?
O11 Er2 O61 140.8(2) . . ?
O62 Er2 O71 99.2(3) . . ?
O11 Er2 O71 70.2(2) . . ?
O61 Er2 O71 86.9(2) . . ?
O62 Er2 O3 142.8(3) . . ?
O11 Er2 O3 71.6(2) . . ?
O61 Er2 O3 141.7(3) . . ?
O71 Er2 O3 89.5(2) . . ?
O62 Er2 O4 82.8(3) . . ?
O11 Er2 O4 69.3(2) . . ?
O61 Er2 O4 133.1(2) . . ?
O71 Er2 O4 138.0(2) . . ?
O3 Er2 O4 67.4(2) . . ?
O62 Er2 N41 93.0(3) . . ?
O11 Er2 N41 136.8(3) . . ?
O61 Er2 N41 72.5(3) . . ?
O71 Er2 N41 152.5(3) . . ?
O3 Er2 N41 95.6(3) . . ?
O4 Er2 N41 67.7(3) . . ?
O62 Er2 N31 149.7(3) . . ?
O11 Er2 N31 126.3(2) . . ?
O61 Er2 N31 74.6(3) . . ?
O71 Er2 N31 75.9(3) . . ?
O3 Er2 N31 67.6(3) . . ?
O4 Er2 N31 121.1(3) . . ?
N41 Er2 N31 81.1(3) . . ?
O62 Er2 Er3 101.36(19) . . ?
O11 Er2 Er3 40.62(16) . . ?
O61 Er2 Er3 174.39(17) . . ?
O71 Er2 Er3 98.18(16) . . ?
O3 Er2 Er3 41.41(17) . . ?
O4 Er2 Er3 41.43(17) . . ?
N41 Er2 Er3 103.4(2) . . ?
N31 Er2 Er3 108.9(2) . . ?
O62 Er2 Er1 95.53(19) . . ?
O11 Er2 Er1 34.92(16) . . ?
O61 Er2 Er1 121.81(17) . . ?
O71 Er2 Er1 37.04(16) . . ?
O3 Er2 Er1 70.19(17) . . ?
O4 Er2 Er1 100.95(17) . . ?
N41 Er2 Er1 164.9(2) . . ?
N31 Er2 Er1 97.43(19) . . ?
Er3 Er2 Er1 62.641(12) . . ?
O81 Er3 O82 72.2(3) . . ?
O81 Er3 O12 81.6(2) . . ?
O82 Er3 O12 145.8(2) . . ?
O81 Er3 O102 138.6(2) . . ?
O82 Er3 O102 76.3(3) . . ?
O12 Er3 O102 113.1(2) . . ?
O81 Er3 O11 143.0(2) . . ?
O82 Er3 O11 142.1(2) . . ?
O12 Er3 O11 70.3(2) . . ?
O102 Er3 O11 76.4(2) . . ?
O81 Er3 O4 119.7(2) . . ?
O82 Er3 O4 80.6(2) . . ?
O12 Er3 O4 132.5(2) . . ?
O102 Er3 O4 79.8(2) . . ?
O11 Er3 O4 69.1(2) . . ?
O81 Er3 O3 80.0(2) . . ?
O82 Er3 O3 118.9(3) . . ?
O12 Er3 O3 76.2(2) . . ?
O102 Er3 O3 139.9(2) . . ?
O11 Er3 O3 70.5(2) . . ?
O4 Er3 O3 67.8(2) . . ?
O81 Er3 O101 79.1(2) . . ?
O82 Er3 O101 84.5(3) . . ?
O12 Er3 O101 69.0(2) . . ?
O102 Er3 O101 71.7(2) . . ?
O11 Er3 O101 110.9(2) . . ?
O4 Er3 O101 150.3(2) . . ?
O3 Er3 O101 141.5(2) . . ?
O81 Er3 Er2 120.46(19) . . ?
O82 Er3 Er2 121.72(19) . . ?
O12 Er3 Er2 90.28(15) . . ?
O102 Er3 Er2 98.73(16) . . ?
O11 Er3 Er2 39.48(16) . . ?
O4 Er3 Er2 42.24(17) . . ?
O3 Er3 Er2 41.21(15) . . ?
O101 Er3 Er2 149.94(16) . . ?
O81 Er3 Er4 86.71(17) . . ?
O82 Er3 Er4 120.66(19) . . ?
O12 Er3 Er4 34.26(16) . . ?
O102 Er3 Er4 86.92(18) . . ?
O11 Er3 Er4 83.41(16) . . ?
O4 Er3 Er4 151.52(17) . . ?
O3 Er3 Er4 110.42(17) . . ?
O101 Er3 Er4 36.49(16) . . ?
Er2 Er3 Er4 116.884(16) . . ?
O81 Er3 Er1 113.95(18) . . ?
O82 Er3 Er1 171.1(2) . . ?
O12 Er3 Er1 35.56(15) . . ?
O102 Er3 Er1 95.22(17) . . ?
O11 Er3 Er1 34.75(16) . . ?
O4 Er3 Er1 100.87(17) . . ?
O3 Er3 Er1 69.50(16) . . ?
O101 Er3 Er1 90.16(16) . . ?
Er2 Er3 Er1 61.763(12) . . ?
Er4 Er3 Er1 55.122(11) . . ?
O91 Er4 O92 75.6(2) . . ?
O91 Er4 O12 76.6(2) . . ?
O92 Er4 O12 141.8(2) . . ?
O91 Er4 O1 142.8(2) . . ?
O92 Er4 O1 141.2(2) . . ?
O12 Er4 O1 72.2(2) . . ?
O91 Er4 O101 99.4(3) . . ?
O92 Er4 O101 90.0(2) . . ?
O12 Er4 O101 69.4(2) . . ?
O1 Er4 O101 88.2(2) . . ?
O91 Er4 O2 81.0(2) . . ?
O92 Er4 O2 130.5(2) . . ?
O12 Er4 O2 69.0(2) . . ?
O1 Er4 O2 69.4(2) . . ?
O101 Er4 O2 137.0(2) . . ?
O91 Er4 N21 94.5(3) . . ?
O92 Er4 N21 71.9(3) . . ?
O12 Er4 N21 136.1(3) . . ?
O1 Er4 N21 94.2(3) . . ?
O101 Er4 N21 153.7(3) . . ?
O2 Er4 N21 67.2(3) . . ?
O91 Er4 N11 149.0(3) . . ?
O92 Er4 N11 73.8(3) . . ?
O12 Er4 N11 127.6(3) . . ?
O1 Er4 N11 68.1(3) . . ?
O101 Er4 N11 76.3(3) . . ?
O2 Er4 N11 123.2(3) . . ?
N21 Er4 N11 80.3(3) . . ?
O91 Er4 Er1 100.81(17) . . ?
O92 Er4 Er1 171.94(17) . . ?
O12 Er4 Er1 41.39(16) . . ?
O1 Er4 Er1 42.04(16) . . ?
O101 Er4 Er1 97.75(16) . . ?
O2 Er4 Er1 41.44(16) . . ?
N21 Er4 Er1 101.5(2) . . ?
N11 Er4 Er1 110.17(19) . . ?
O91 Er4 Er3 95.03(19) . . ?
O92 Er4 Er3 124.55(18) . . ?
O12 Er4 Er3 34.35(16) . . ?
O1 Er4 Er3 69.71(17) . . ?
O101 Er4 Er3 36.80(16) . . ?
O2 Er4 Er3 100.23(16) . . ?
N21 Er4 Er3 162.8(2) . . ?
N11 Er4 Er3 98.5(2) . . ?
Er1 Er4 Er3 62.551(12) . . ?
N11 S1 N12 100.1(5) . . ?
N22 S2 N21 100.3(6) . . ?
N31 S3 N32 99.4(5) . . ?
N41 S4 N42 101.3(6) . . ?
C16 O1 Er4 120.9(6) . . ?
C16 O1 Er1 141.4(6) . . ?
Er4 O1 Er1 96.5(2) . . ?
C26 O2 Er1 139.4(6) . . ?
C26 O2 Er4 117.1(7) . . ?
Er1 O2 Er4 96.2(2) . . ?
C36 O3 Er2 119.9(5) . . ?
C36 O3 Er3 141.2(6) . . ?
Er2 O3 Er3 97.4(3) . . ?
C46 O4 Er3 141.7(6) . . ?
C46 O4 Er2 116.3(7) . . ?
Er3 O4 Er2 96.3(3) . . ?
Er2 O11 Er1 110.6(3) . . ?
Er2 O11 Er3 99.9(3) . . ?
Er1 O11 Er3 110.0(2) . . ?
Er2 O11 H11 114.2(16) . . ?
Er1 O11 H11 112.2(15) . . ?
Er3 O11 H11 109.3(16) . . ?
Er4 O12 Er3 111.4(3) . . ?
Er4 O12 Er1 98.4(2) . . ?
Er3 O12 Er1 109.7(2) . . ?
Er4 O12 H12 113.6(16) . . ?
Er3 O12 H12 113.5(15) . . ?
Er1 O12 H12 109.2(16) . . ?
C51 O51 Er1 137.8(7) . . ?
C52 O52 Er1 136.5(7) . . ?
C61 O61 Er2 133.9(7) . . ?
C62 O62 Er2 137.8(7) . . ?
C71 O71 Er2 129.8(6) . . ?
C71 O71 Er1 121.0(6) . . ?
Er2 O71 Er1 106.7(3) . . ?
C72 O72 Er1 129.1(6) . . ?
C81 O81 Er3 139.4(7) . . ?
C82 O82 Er3 138.8(7) . . ?
C91 O91 Er4 136.2(6) . . ?
C92 O92 Er4 133.1(7) . . ?
C101 O101 Er4 127.5(7) . . ?
C101 O101 Er3 122.8(7) . . ?
Er4 O101 Er3 106.7(2) . . ?
C102 O102 Er3 127.7(7) . . ?
C11 N11 S1 106.5(7) . . ?
C11 N11 Er4 111.4(7) . . ?
S1 N11 Er4 141.0(5) . . ?
C12 N12 S1 107.1(8) . . ?
C21 N21 S2 105.5(8) . . ?
C21 N21 Er4 113.4(8) . . ?
S2 N21 Er4 139.9(5) . . ?
C22 N22 S2 107.7(9) . . ?
C31 N31 S3 106.8(8) . . ?
C31 N31 Er2 113.3(7) . . ?
S3 N31 Er2 139.1(5) . . ?
C32 N32 S3 106.1(8) . . ?
C41 N41 S4 106.4(8) . . ?
C41 N41 Er2 112.9(8) . . ?
S4 N41 Er2 139.1(5) . . ?
C42 N42 S4 105.6(8) . . ?
Cl11 C1 Cl12 109.9(11) . . ?
Cl11 C1 H1A 109.7 . . ?
Cl12 C1 H1A 109.7 . . ?
Cl11 C1 H1B 109.7 . . ?
Cl12 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
Cl22 C2 Cl21 115.1(11) . . ?
Cl22 C2 H2A 108.5 . . ?
Cl21 C2 H2A 108.5 . . ?
Cl22 C2 H2B 108.5 . . ?
Cl21 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
Cl31 C3 Cl32 105.2(12) . . ?
Cl31 C3 H3A 110.7 . . ?
Cl32 C3 H3A 110.7 . . ?
Cl31 C3 H3B 110.7 . . ?
Cl32 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
Cl41 C4 Cl42 101(2) . . ?
Cl41 C4 H4A 111.5 . . ?
Cl42 C4 H4A 111.5 . . ?
Cl41 C4 H4B 111.5 . . ?
Cl42 C4 H4B 111.5 . . ?
H4A C4 H4B 109.3 . . ?
N11 C11 C12 114.7(9) . . ?
N11 C11 C16 122.0(10) . . ?
C12 C11 C16 123.3(9) . . ?
N12 C12 C13 128.7(10) . . ?
N12 C12 C11 111.6(9) . . ?
C13 C12 C11 119.6(10) . . ?
C14 C13 C12 115.6(11) . . ?
C14 C13 H13 122.2 . . ?
C12 C13 H13 122.2 . . ?
C13 C14 C15 126.8(11) . . ?
C13 C14 H14 116.6 . . ?
C15 C14 H14 116.6 . . ?
C16 C15 C14 119.3(10) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O1 C16 C15 128.5(10) . . ?
O1 C16 C11 116.2(8) . . ?
C15 C16 C11 115.3(10) . . ?
N21 C21 C26 120.8(11) . . ?
N21 C21 C22 116.4(12) . . ?
C26 C21 C22 122.6(12) . . ?
N22 C22 C23 129.3(12) . . ?
N22 C22 C21 110.0(12) . . ?
C23 C22 C21 120.6(12) . . ?
C24 C23 C22 115.9(12) . . ?
C24 C23 H23 122.0 . . ?
C22 C23 H23 122.0 . . ?
C23 C24 C25 125.4(13) . . ?
C23 C24 H24 117.3 . . ?
C25 C24 H24 117.3 . . ?
C26 C25 C24 120.5(13) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O2 C26 C21 119.3(11) . . ?
O2 C26 C25 125.9(12) . . ?
C21 C26 C25 114.8(11) . . ?
N31 C31 C32 115.4(10) . . ?
N31 C31 C36 121.1(10) . . ?
C32 C31 C36 123.5(10) . . ?
N32 C32 C33 128.3(12) . . ?
N32 C32 C31 112.2(10) . . ?
C33 C32 C31 119.5(11) . . ?
C34 C33 C32 118.5(11) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 121.4(10) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 122.8(10) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
O3 C36 C35 128.6(9) . . ?
O3 C36 C31 117.0(8) . . ?
C35 C36 C31 114.3(10) . . ?
N41 C41 C46 121.6(10) . . ?
N41 C41 C42 115.2(13) . . ?
C46 C41 C42 123.2(12) . . ?
N42 C42 C43 129.0(12) . . ?
N42 C42 C41 111.4(12) . . ?
C43 C42 C41 119.5(14) . . ?
C44 C43 C42 115.3(13) . . ?
C44 C43 H43 122.3 . . ?
C42 C43 H43 122.3 . . ?
C43 C44 C45 126.0(15) . . ?
C43 C44 H44 117.0 . . ?
C45 C44 H44 117.0 . . ?
C44 C45 C46 119.7(13) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
O4 C46 C41 119.6(11) . . ?
O4 C46 C45 124.2(12) . . ?
C41 C46 C45 116.1(10) . . ?
O51 C51 C53 121.9(10) . . ?
O51 C51 C511 116.5(10) . . ?
C53 C51 C511 121.6(9) . . ?
O52 C52 C53 123.7(11) . . ?
O52 C52 C521 115.5(10) . . ?
C53 C52 C521 120.8(10) . . ?
C52 C53 C51 125.7(10) . . ?
C52 C53 H53 117.1 . . ?
C51 C53 H53 117.1 . . ?
O61 C61 C63 123.2(10) . . ?
O61 C61 C611 116.8(10) . . ?
C63 C61 C611 120.0(10) . . ?
O62 C62 C63 122.5(11) . . ?
O62 C62 C621 115.9(10) . . ?
C63 C62 C621 121.7(9) . . ?
C61 C63 C62 126.6(11) . . ?
C61 C63 H63 116.7 . . ?
C62 C63 H63 116.7 . . ?
O71 C71 C73 122.9(9) . . ?
O71 C71 C711 117.3(9) . . ?
C73 C71 C711 119.7(9) . . ?
O72 C72 C73 124.0(9) . . ?
O72 C72 C721 117.1(8) . . ?
C73 C72 C721 118.9(9) . . ?
C71 C73 C72 124.1(9) . . ?
C71 C73 H73 117.9 . . ?
C72 C73 H73 117.9 . . ?
O81 C81 C83 121.9(10) . . ?
O81 C81 C811 118.6(10) . . ?
C83 C81 C811 119.5(9) . . ?
O82 C82 C83 123.4(10) . . ?
O82 C82 C821 118.3(10) . . ?
C83 C82 C821 118.3(9) . . ?
C81 C83 C82 123.8(10) . . ?
C81 C83 H83 118.1 . . ?
C82 C83 H83 118.1 . . ?
O91 C91 C93 123.2(10) . . ?
O91 C91 C911 115.1(9) . . ?
C93 C91 C911 121.7(9) . . ?
O92 C92 C93 124.0(9) . . ?
O92 C92 C921 116.8(9) . . ?
C93 C92 C921 119.2(9) . . ?
C91 C93 C92 126.1(10) . . ?
C91 C93 H93 116.9 . . ?
C92 C93 H93 116.9 . . ?
O101 C101 C103 122.8(9) . . ?
O101 C101 C104 115.9(9) . . ?
C103 C101 C104 121.2(9) . . ?
O102 C102 C103 126.0(10) . . ?
O102 C102 C110 115.9(9) . . ?
C103 C102 C110 118.0(10) . . ?
C101 C103 C102 123.8(10) . . ?
C101 C103 H103 118.1 . . ?
C102 C103 H103 118.1 . . ?
C109 C104 C105 120.8(10) . . ?
C109 C104 C101 118.2(10) . . ?
C105 C104 C101 121.0(10) . . ?
C104 C105 C106 120.1(12) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 H105 119.9 . . ?
C105 C106 C107 119.0(11) . . ?
C105 C106 H106 120.5 . . ?
C107 C106 H106 120.5 . . ?
C106 C107 C108 121.2(11) . . ?
C106 C107 H107 119.4 . . ?
C108 C107 H107 119.4 . . ?
C107 C108 C109 117.8(11) . . ?
C107 C108 H108 121.1 . . ?
C109 C108 H108 121.1 . . ?
C104 C109 C108 120.9(11) . . ?
C104 C109 H109 119.5 . . ?
C108 C109 H109 119.5 . . ?
C115 C110 C111 119.0(11) . . ?
C115 C110 C102 119.4(11) . . ?
C111 C110 C102 121.7(11) . . ?
C112 C111 C110 119.9(12) . . ?
C112 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
C113 C112 C111 121.0(12) . . ?
C113 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C114 C113 C112 119.3(11) . . ?
C114 C113 H113 120.4 . . ?
C112 C113 H113 120.4 . . ?
C113 C114 C115 120.7(12) . . ?
C113 C114 H114 119.6 . . ?
C115 C114 H114 119.6 . . ?
C110 C115 C114 120.0(12) . . ?
C110 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C516 C511 C512 119.6(12) . . ?
C516 C511 C51 119.0(11) . . ?
C512 C511 C51 121.5(11) . . ?
C513 C512 C511 120.9(14) . . ?
C513 C512 H512 119.5 . . ?
C511 C512 H512 119.5 . . ?
C512 C513 C514 119.5(14) . . ?
C512 C513 H513 120.3 . . ?
C514 C513 H513 120.3 . . ?
C513 C514 C515 119.6(13) . . ?
C513 C514 H514 120.2 . . ?
C515 C514 H514 120.2 . . ?
C516 C515 C514 119.5(13) . . ?
C516 C515 H515 120.2 . . ?
C514 C515 H515 120.2 . . ?
C511 C516 C515 120.8(12) . . ?
C511 C516 H516 119.6 . . ?
C515 C516 H516 119.6 . . ?
C526 C521 C522 121.2(11) . . ?
C526 C521 C52 119.2(11) . . ?
C522 C521 C52 119.5(11) . . ?
C523 C522 C521 118.4(14) . . ?
C523 C522 H522 120.8 . . ?
C521 C522 H522 120.8 . . ?
C522 C523 C524 121.0(14) . . ?
C522 C523 H523 119.5 . . ?
C524 C523 H523 119.5 . . ?
C525 C524 C523 120.2(13) . . ?
C525 C524 H524 119.9 . . ?
C523 C524 H524 119.9 . . ?
C524 C525 C526 119.9(14) . . ?
C524 C525 H525 120.1 . . ?
C526 C525 H525 120.1 . . ?
C521 C526 C525 119.3(12) . . ?
C521 C526 H526 120.4 . . ?
C525 C526 H526 120.4 . . ?
C616 C611 C612 118.3(11) . . ?
C616 C611 C61 119.8(10) . . ?
C612 C611 C61 121.7(11) . . ?
C613 C612 C611 119.1(13) . . ?
C613 C612 H612 120.4 . . ?
C611 C612 H612 120.4 . . ?
C612 C613 C614 120.9(13) . . ?
C612 C613 H613 119.5 . . ?
C614 C613 H613 119.5 . . ?
C615 C614 C613 121.6(12) . . ?
C615 C614 H614 119.2 . . ?
C613 C614 H614 119.2 . . ?
C614 C615 C616 117.5(13) . . ?
C614 C615 H615 121.2 . . ?
C616 C615 H615 121.2 . . ?
C611 C616 C615 122.3(12) . . ?
C611 C616 H616 118.9 . . ?
C615 C616 H616 118.9 . . ?
C626 C621 C622 117.9(10) . . ?
C626 C621 C62 119.3(9) . . ?
C622 C621 C62 122.8(10) . . ?
C623 C622 C621 118.7(11) . . ?
C623 C622 H622 120.7 . . ?
C621 C622 H622 120.7 . . ?
C624 C623 C622 121.7(11) . . ?
C624 C623 H623 119.2 . . ?
C622 C623 H623 119.2 . . ?
C623 C624 C625 120.3(12) . . ?
C623 C624 H624 119.8 . . ?
C625 C624 H624 119.8 . . ?
C626 C625 C624 119.3(12) . . ?
C626 C625 H625 120.4 . . ?
C624 C625 H625 120.4 . . ?
C625 C626 C621 122.0(10) . . ?
C625 C626 H626 119.0 . . ?
C621 C626 H626 119.0 . . ?
C712 C711 C716 118.4(10) . . ?
C712 C711 C71 122.8(10) . . ?
C716 C711 C71 118.8(9) . . ?
C711 C712 C713 121.7(12) . . ?
C711 C712 H712 119.2 . . ?
C713 C712 H712 119.2 . . ?
C712 C713 C714 119.1(12) . . ?
C712 C713 H713 120.4 . . ?
C714 C713 H713 120.4 . . ?
C715 C714 C713 119.8(11) . . ?
C715 C714 H714 120.1 . . ?
C713 C714 H714 120.1 . . ?
C716 C715 C714 119.1(12) . . ?
C716 C715 H715 120.4 . . ?
C714 C715 H715 120.4 . . ?
C715 C716 C711 121.9(11) . . ?
C715 C716 H716 119.1 . . ?
C711 C716 H716 119.1 . . ?
C722 C721 C726 120.9(10) . . ?
C722 C721 C72 121.9(9) . . ?
C726 C721 C72 117.2(10) . . ?
C721 C722 C723 119.5(11) . . ?
C721 C722 H722 120.2 . . ?
C723 C722 H722 120.2 . . ?
C724 C723 C722 120.7(12) . . ?
C724 C723 H723 119.7 . . ?
C722 C723 H723 119.7 . . ?
C723 C724 C725 120.3(12) . . ?
C723 C724 H724 119.9 . . ?
C725 C724 H724 119.9 . . ?
C724 C725 C726 121.1(12) . . ?
C724 C725 H725 119.4 . . ?
C726 C725 H725 119.4 . . ?
C721 C726 C725 117.5(11) . . ?
C721 C726 H726 121.3 . . ?
C725 C726 H726 121.3 . . ?
C812 C811 C816 118.0(9) . . ?
C812 C811 C81 123.4(10) . . ?
C816 C811 C81 118.4(10) . . ?
C811 C812 C813 120.5(11) . . ?
C811 C812 H812 119.8 . . ?
C813 C812 H812 119.8 . . ?
C814 C813 C812 120.6(12) . . ?
C814 C813 H813 119.7 . . ?
C812 C813 H813 119.7 . . ?
C813 C814 C815 120.4(12) . . ?
C813 C814 H814 119.8 . . ?
C815 C814 H814 119.8 . . ?
C816 C815 C814 118.9(12) . . ?
C816 C815 H815 120.6 . . ?
C814 C815 H815 120.6 . . ?
C815 C816 C811 121.6(10) . . ?
C815 C816 H816 119.2 . . ?
C811 C816 H816 119.2 . . ?
C826 C821 C822 118.7(11) . . ?
C826 C821 C82 118.7(10) . . ?
C822 C821 C82 122.5(11) . . ?
C821 C822 C823 119.8(13) . . ?
C821 C822 H822 120.1 . . ?
C823 C822 H822 120.1 . . ?
C822 C823 C824 118.7(13) . . ?
C822 C823 H823 120.6 . . ?
C824 C823 H823 120.6 . . ?
C825 C824 C823 120.0(13) . . ?
C825 C824 H824 120.0 . . ?
C823 C824 H824 120.0 . . ?
C824 C825 C826 122.2(14) . . ?
C824 C825 H825 118.9 . . ?
C826 C825 H825 118.9 . . ?
C821 C826 C825 120.4(11) . . ?
C821 C826 H826 119.8 . . ?
C825 C826 H826 119.8 . . ?
C912 C911 C916 117.7(10) . . ?
C912 C911 C91 122.7(9) . . ?
C916 C911 C91 119.6(9) . . ?
C911 C912 C913 121.9(10) . . ?
C911 C912 H912 119.0 . . ?
C913 C912 H912 119.0 . . ?
C912 C913 C914 119.2(10) . . ?
C912 C913 H913 120.4 . . ?
C914 C913 H913 120.4 . . ?
C915 C914 C913 118.4(11) . . ?
C915 C914 H914 120.8 . . ?
C913 C914 H914 120.8 . . ?
C914 C915 C916 121.3(11) . . ?
C914 C915 H915 119.4 . . ?
C916 C915 H915 119.4 . . ?
C915 C916 C911 121.5(10) . . ?
C915 C916 H916 119.3 . . ?
C911 C916 H916 119.3 . . ?
C926 C921 C922 116.9(9) . . ?
C926 C921 C92 119.2(9) . . ?
C922 C921 C92 123.8(9) . . ?
C923 C922 C921 120.6(10) . . ?
C923 C922 H922 119.7 . . ?
C921 C922 H922 119.7 . . ?
C924 C923 C922 121.2(11) . . ?
C924 C923 H923 119.4 . . ?
C922 C923 H923 119.4 . . ?
C923 C924 C925 120.0(11) . . ?
C923 C924 H924 120.0 . . ?
C925 C924 H924 120.0 . . ?
C924 C925 C926 119.3(12) . . ?
C924 C925 H925 120.4 . . ?
C926 C925 H925 120.4 . . ?
C921 C926 C925 122.0(11) . . ?
C921 C926 H926 119.0 . . ?
C925 C926 H926 119.0 . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         4.670
_refine_diff_density_min         -2.733
_refine_diff_density_rms         0.248
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1012949'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT601_I                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        460 Ang3
RESPONSE: The unit cell contains a number of solvent toluene molecules, which 
were not located but are included in the final formula as 2 molecules per 
formula unit. See PLATON/SQUEEZE details below.

;
# end Validation Reply Form
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.501 0.000 456 91 ' '
_platon_squeeze_details          
;
Some of the solvent toluene molecules appeared to be highly disordered and it 
was difficult to model their positions reliably. Therefore, the structure 
was treated via PLATON/SQUEEZE (van der Sluis & Spek, 1990; Spek, 2003) 
procedure to remove the contribution of the electron density in the solvent 
regions from the intensity data. The total potential solvent accessible void 
volume was estimated to be 456 Ang**3 and the electron count per unit cell 
was 91, which were assigned to 2 toluene molecules per formula unit.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H80 Er4 N8 O18 S4, 7(C7 H8)'
_chemical_formula_sum            'C163 H136 Er4 N8 O18 S4'
_chemical_formula_weight         3292.08

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   14.1646(4)
_cell_length_b                   15.2641(4)
_cell_length_c                   16.4794(5)
_cell_angle_alpha                87.7790(10)
_cell_angle_beta                 89.7760(10)
_cell_angle_gamma                82.3760(10)
_cell_volume                     3528.86(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9089
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.58

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1650
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_T_max  0.7893
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            33663
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.48
_reflns_number_total             16173
_reflns_number_gt                13394
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'

_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.

 The solvate toluene molecules were modelled with some restraints on C-C 
 distances and thermal displacement parameters. In addition, the structure 
 contains some restraints on the geometry of H atom of the μ3-OH group, 
 resulting in 15 restraints in the final refinement cycle.
;

_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)+(0.0339P)²+3.4217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16173
_refine_ls_number_parameters     838
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.056
_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
Er1 Er 0.157664(8) 0.126867(8) 0.481966(8) 0.01527(4) Uani 1 1 d D . .
Er2 Er -0.006965(8) -0.018519(8) 0.386572(7) 0.01487(4) Uani 1 1 d D . .
S1 S 0.41017(6) 0.02284(6) 0.41181(6) 0.03032(19) Uani 1 1 d . . .
S2 S 0.36031(6) 0.23301(6) 0.58936(6) 0.0336(2) Uani 1 1 d . . .
O1 O 0.16148(14) -0.00787(13) 0.55759(13) 0.0192(4) Uani 1 1 d . . .
O2 O 0.08156(14) 0.14837(13) 0.61011(12) 0.0192(4) Uani 1 1 d . . .
O6 O 0.00683(13) 0.08669(12) 0.48153(12) 0.0158(4) Uani 1 1 d D . .
O31 O 0.25439(14) 0.20564(13) 0.40384(13) 0.0215(4) Uani 1 1 d . . .
O32 O 0.07004(14) 0.25686(13) 0.45266(14) 0.0238(5) Uani 1 1 d . . .
O41 O 0.13301(14) 0.05137(13) 0.36407(12) 0.0193(4) Uani 1 1 d . . .
O42 O 0.12647(14) -0.12780(14) 0.38641(13) 0.0228(5) Uani 1 1 d . . .
O51 O -0.06823(15) 0.10521(13) 0.31085(12) 0.0210(4) Uani 1 1 d . . .
O52 O 0.00448(15) -0.05534(14) 0.25395(12) 0.0220(4) Uani 1 1 d . . .
N11 N 0.31251(17) 0.02849(16) 0.46506(16) 0.0211(5) Uani 1 1 d . . .
N12 N 0.4515(2) -0.07940(19) 0.4299(2) 0.0341(7) Uani 1 1 d . . .
N21 N 0.25949(17) 0.19382(16) 0.58260(16) 0.0211(5) Uani 1 1 d . . .
N22 N 0.3431(2) 0.2866(2) 0.6717(2) 0.0353(7) Uani 1 1 d . . .
C11 C 0.3096(2) -0.0526(2) 0.49831(19) 0.0200(6) Uani 1 1 d . . .
C12 C 0.3895(2) -0.1154(2) 0.4788(2) 0.0274(7) Uani 1 1 d . . .
C13 C 0.3927(2) -0.2040(2) 0.5097(2) 0.0329(8) Uani 1 1 d . . .
H13 H 0.4450 -0.2478 0.4991 0.040 Uiso 1 1 calc R . .
C14 C 0.3170(2) -0.2231(2) 0.5553(2) 0.0308(7) Uani 1 1 d . . .
H14 H 0.3179 -0.2822 0.5759 0.037 Uiso 1 1 calc R . .
C15 C 0.2367(2) -0.1606(2) 0.57424(19) 0.0233(6) Uani 1 1 d . . .
H15 H 0.1865 -0.1788 0.6065 0.028 Uiso 1 1 calc R . .
C16 C 0.2315(2) -0.07406(19) 0.54605(18) 0.0188(6) Uani 1 1 d . . .
C21 C 0.2078(2) 0.22239(19) 0.64783(18) 0.0195(6) Uani 1 1 d . . .
C22 C 0.2546(2) 0.2759(2) 0.6993(2) 0.0259(7) Uani 1 1 d . . .
C23 C 0.2068(3) 0.3097(2) 0.7691(2) 0.0339(8) Uani 1 1 d . . .
H23 H 0.2357 0.3455 0.8051 0.041 Uiso 1 1 calc R . .
C24 C 0.1176(3) 0.2887(2) 0.7825(2) 0.0334(8) Uani 1 1 d . . .
H24 H 0.0846 0.3109 0.8293 0.040 Uiso 1 1 calc R . .
C25 C 0.0703(2) 0.2355(2) 0.73065(19) 0.0249(7) Uani 1 1 d . . .
H25 H 0.0073 0.2244 0.7430 0.030 Uiso 1 1 calc R . .
C26 C 0.1153(2) 0.20003(19) 0.66293(18) 0.0189(6) Uani 1 1 d . . .
C31 C 0.2459(2) 0.28318(19) 0.37098(18) 0.0187(6) Uani 1 1 d . . .
C32 C 0.0816(2) 0.33058(19) 0.41825(18) 0.0195(6) Uani 1 1 d . . .
C33 C 0.1653(2) 0.3466(2) 0.3787(2) 0.0248(7) Uani 1 1 d . . .
H33 H 0.1680 0.4042 0.3555 0.030 Uiso 1 1 calc R . .
C41 C 0.1892(2) 0.0265(2) 0.30292(18) 0.0218(6) Uani 1 1 d . . .
C42 C 0.1975(2) -0.1334(2) 0.34044(19) 0.0237(6) Uani 1 1 d . . .
C43 C 0.2252(2) -0.0612(2) 0.2923(2) 0.0268(7) Uani 1 1 d . . .
H43 H 0.2709 -0.0741 0.2506 0.032 Uiso 1 1 calc R . .
C51 C -0.0929(2) 0.1227(2) 0.23728(18) 0.0202(6) Uani 1 1 d . . .
C52 C -0.0298(2) -0.0225(2) 0.18663(18) 0.0215(6) Uani 1 1 d . . .
C53 C -0.0779(2) 0.0629(2) 0.17513(19) 0.0260(7) Uani 1 1 d . . .
H53 H -0.1016 0.0812 0.1225 0.031 Uiso 1 1 calc R . .
C61 C 0.1479(4) 0.4639(3) 0.0471(3) 0.0652(14) Uani 1 1 d . . .
C62 C 0.2093(4) 0.5216(4) 0.0720(3) 0.0732(16) Uani 1 1 d . . .
H62 H 0.2655 0.5273 0.0418 0.088 Uiso 1 1 calc R . .
C63 C 0.1898(4) 0.5704(3) 0.1398(3) 0.0641(13) Uani 1 1 d . . .
H63 H 0.2319 0.6103 0.1556 0.077 Uiso 1 1 calc R . .
C64 C 0.1099(4) 0.5618(3) 0.1846(3) 0.0551(11) Uani 1 1 d . . .
H64 H 0.0974 0.5953 0.2318 0.066 Uiso 1 1 calc R . .
C65 C 0.0481(4) 0.5060(3) 0.1625(3) 0.0607(12) Uani 1 1 d . . .
H65 H -0.0073 0.5005 0.1939 0.073 Uiso 1 1 calc R . .
C66 C 0.0669(4) 0.4569(3) 0.0935(3) 0.0678(14) Uani 1 1 d . . .
H66 H 0.0237 0.4180 0.0779 0.081 Uiso 1 1 calc R . .
C67 C 0.1688(6) 0.4111(5) -0.0278(4) 0.113(3) Uani 1 1 d . . .
H67A H 0.1331 0.4413 -0.0739 0.169 Uiso 1 1 calc R . .
H67B H 0.1497 0.3521 -0.0186 0.169 Uiso 1 1 calc R . .
H67C H 0.2371 0.4055 -0.0395 0.169 Uiso 1 1 calc R . .
C71 C 0.3641(4) 0.0840(4) 0.8444(4) 0.0801(17) Uani 1 1 d . . .
C72 C 0.2863(3) 0.0731(3) 0.8024(3) 0.0521(11) Uani 1 1 d D . .
H72 H 0.2263 0.1049 0.8154 0.063 Uiso 1 1 calc R . .
C73 C 0.2947(3) 0.0122(3) 0.7368(3) 0.0588(13) Uani 1 1 d D . .
H73 H 0.2402 0.0076 0.7046 0.071 Uiso 1 1 calc R . .
C74 C 0.3753(4) -0.0372(4) 0.7204(3) 0.0762(17) Uani 1 1 d D . .
H74 H 0.3790 -0.0762 0.6767 0.091 Uiso 1 1 calc R . .
C75 C 0.4561(4) -0.0314(5) 0.7685(4) 0.097(2) Uani 1 1 d D . .
H75 H 0.5129 -0.0715 0.7635 0.116 Uiso 1 1 calc R . .
C76 C 0.4486(4) 0.0359(6) 0.8238(5) 0.139(4) Uani 1 1 d D . .
H76 H 0.5052 0.0492 0.8484 0.166 Uiso 1 1 calc R . .
C77 C 0.3596(6) 0.1512(5) 0.9071(4) 0.122(3) Uani 1 1 d U . .
H77A H 0.3875 0.2028 0.8857 0.183 Uiso 1 1 calc R . .
H77B H 0.3952 0.1260 0.9552 0.183 Uiso 1 1 calc R . .
H77C H 0.2930 0.1694 0.9219 0.183 Uiso 1 1 calc R . .
C81 C 0.4412(3) 0.5082(3) 0.5694(3) 0.0557(12) Uani 1 1 d D . .
C82 C 0.4298(3) 0.4483(3) 0.5105(4) 0.0627(14) Uani 1 1 d D A .
H82 H 0.3809 0.4116 0.5172 0.075 Uiso 1 1 calc R . .
C83 C 0.4874(3) 0.4398(3) 0.4417(3) 0.0596(13) Uani 1 1 d . . .
H83 H 0.4773 0.3980 0.4025 0.072 Uiso 1 1 calc R A .
C84 C 0.3845(6) 0.5164(6) 0.6540(5) 0.045(2) Uani 0.50 1 d PD A 2
H84A H 0.4297 0.5193 0.6985 0.068 Uiso 0.50 1 calc PR A 2
H84B H 0.3510 0.4647 0.6632 0.068 Uiso 0.50 1 calc PR A 2
H84C H 0.3383 0.5702 0.6520 0.068 Uiso 0.50 1 calc PR A 2
C311 C 0.3288(2) 0.3061(2) 0.3213(2) 0.0236(6) Uani 1 1 d . . .
C312 C 0.3209(2) 0.3777(2) 0.2648(2) 0.0308(7) Uani 1 1 d . . .
H312 H 0.2617 0.4144 0.2578 0.037 Uiso 1 1 calc R . .
C313 C 0.3996(3) 0.3951(3) 0.2191(2) 0.0409(9) Uani 1 1 d . . .
H313 H 0.3936 0.4436 0.1807 0.049 Uiso 1 1 calc R . .
C314 C 0.4868(3) 0.3422(3) 0.2290(3) 0.0469(11) Uani 1 1 d . . .
H314 H 0.5404 0.3544 0.1979 0.056 Uiso 1 1 calc R . .
C315 C 0.4946(3) 0.2720(3) 0.2845(3) 0.0468(10) Uani 1 1 d . . .
H315 H 0.5540 0.2357 0.2918 0.056 Uiso 1 1 calc R . .
C316 C 0.4168(2) 0.2536(2) 0.3295(2) 0.0331(8) Uani 1 1 d . . .
H316 H 0.4234 0.2043 0.3669 0.040 Uiso 1 1 calc R . .
C321 C -0.0023(2) 0.4019(2) 0.42058(18) 0.0209(6) Uani 1 1 d . . .
C322 C 0.0014(2) 0.4884(2) 0.3912(2) 0.0257(7) Uani 1 1 d . . .
H322 H 0.0587 0.5038 0.3681 0.031 Uiso 1 1 calc R . .
C323 C -0.0777(2) 0.5520(2) 0.3956(2) 0.0303(7) Uani 1 1 d . . .
H323 H -0.0743 0.6107 0.3755 0.036 Uiso 1 1 calc R . .
C324 C -0.1615(2) 0.5303(2) 0.4290(2) 0.0336(8) Uani 1 1 d . . .
H324 H -0.2157 0.5740 0.4319 0.040 Uiso 1 1 calc R . .
C325 C -0.1663(2) 0.4447(2) 0.4585(2) 0.0312(8) Uani 1 1 d . . .
H325 H -0.2240 0.4296 0.4813 0.037 Uiso 1 1 calc R . .
C326 C -0.0874(2) 0.3811(2) 0.4547(2) 0.0265(7) Uani 1 1 d . . .
H326 H -0.0910 0.3228 0.4755 0.032 Uiso 1 1 calc R . .
C411 C 0.2121(2) 0.0969(2) 0.2446(2) 0.0263(7) Uani 1 1 d . . .
C412 C 0.2921(3) 0.0872(3) 0.1943(2) 0.0376(9) Uani 1 1 d . . .
H412 H 0.3347 0.0335 0.1972 0.045 Uiso 1 1 calc R . .
C413 C 0.3102(3) 0.1543(3) 0.1404(2) 0.0457(10) Uani 1 1 d . . .
H413 H 0.3660 0.1477 0.1078 0.055 Uiso 1 1 calc R . .
C414 C 0.2465(3) 0.2315(3) 0.1341(2) 0.0441(10) Uani 1 1 d . . .
H414 H 0.2582 0.2775 0.0964 0.053 Uiso 1 1 calc R . .
C415 C 0.1659(3) 0.2421(3) 0.1824(2) 0.0396(9) Uani 1 1 d . . .
H415 H 0.1224 0.2951 0.1778 0.048 Uiso 1 1 calc R . .
C416 C 0.1489(2) 0.1747(2) 0.2378(2) 0.0290(7) Uani 1 1 d . . .
H416 H 0.0938 0.1819 0.2711 0.035 Uiso 1 1 calc R . .
C421 C 0.2548(2) -0.2225(2) 0.3329(2) 0.0258(7) Uani 1 1 d . . .
C422 C 0.3498(2) -0.2314(3) 0.3096(2) 0.0369(9) Uani 1 1 d . . .
H422 H 0.3792 -0.1804 0.2959 0.044 Uiso 1 1 calc R . .
C423 C 0.4021(3) -0.3156(3) 0.3062(3) 0.0455(10) Uani 1 1 d . . .
H423 H 0.4673 -0.3219 0.2910 0.055 Uiso 1 1 calc R . .
C424 C 0.3586(3) -0.3900(3) 0.3251(3) 0.0467(10) Uani 1 1 d . . .
H424 H 0.3938 -0.4473 0.3222 0.056 Uiso 1 1 calc R . .
C425 C 0.2641(3) -0.3806(2) 0.3481(3) 0.0437(10) Uani 1 1 d . . .
H425 H 0.2344 -0.4316 0.3609 0.052 Uiso 1 1 calc R . .
C426 C 0.2120(3) -0.2973(2) 0.3528(2) 0.0342(8) Uani 1 1 d . . .
H426 H 0.1473 -0.2914 0.3695 0.041 Uiso 1 1 calc R . .
C511 C -0.1386(2) 0.2155(2) 0.21727(19) 0.0237(6) Uani 1 1 d . . .
C512 C -0.2038(3) 0.2346(2) 0.1536(2) 0.0361(8) Uani 1 1 d . . .
H512 H -0.2201 0.1882 0.1217 0.043 Uiso 1 1 calc R . .
C513 C -0.2448(3) 0.3208(3) 0.1369(3) 0.0464(10) Uani 1 1 d . . .
H513 H -0.2893 0.3335 0.0937 0.056 Uiso 1 1 calc R . .
C514 C -0.2213(3) 0.3884(3) 0.1827(3) 0.0451(10) Uani 1 1 d . . .
H514 H -0.2491 0.4476 0.1707 0.054 Uiso 1 1 calc R . .
C515 C -0.1574(3) 0.3703(2) 0.2459(2) 0.0373(8) Uani 1 1 d . . .
H515 H -0.1413 0.4169 0.2777 0.045 Uiso 1 1 calc R . .
C516 C -0.1166(2) 0.2839(2) 0.2632(2) 0.0271(7) Uani 1 1 d . . .
H516 H -0.0730 0.2715 0.3071 0.033 Uiso 1 1 calc R . .
C521 C -0.0158(2) -0.0817(2) 0.11528(19) 0.0255(7) Uani 1 1 d . . .
C522 C -0.0802(3) -0.0734(3) 0.0510(2) 0.0391(9) Uani 1 1 d . . .
H522 H -0.1323 -0.0273 0.0504 0.047 Uiso 1 1 calc R . .
C523 C -0.0696(3) -0.1311(3) -0.0120(2) 0.0497(11) Uani 1 1 d . . .
H523 H -0.1143 -0.1247 -0.0553 0.060 Uiso 1 1 calc R . .
C524 C 0.0062(3) -0.1981(3) -0.0118(2) 0.0447(10) Uani 1 1 d . . .
H524 H 0.0135 -0.2381 -0.0548 0.054 Uiso 1 1 calc R . .
C525 C 0.0716(3) -0.2069(3) 0.0512(2) 0.0432(10) Uani 1 1 d . . .
H525 H 0.1245 -0.2522 0.0508 0.052 Uiso 1 1 calc R . .
C526 C 0.0599(3) -0.1494(2) 0.1149(2) 0.0339(8) Uani 1 1 d . . .
H526 H 0.1041 -0.1565 0.1586 0.041 Uiso 1 1 calc R . .
H6 H -0.0327(12) 0.1306(13) 0.4740(19) 0.041 Uiso 1 1 d D . .
H81 H 0.402(5) 0.515(5) 0.615(3) 0.041 Uiso 0.50 1 d PD B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O32 2.233(2) . ?
Er1 O31 2.299(2) . ?
Er1 O6 2.2997(18) . ?
Er1 O41 2.347(2) . ?
Er1 O1 2.358(2) . ?
Er1 O2 2.381(2) . ?
Er1 N11 2.509(2) . ?
Er1 N21 2.533(3) . ?
Er1 Er2 3.55074(18) 2_556 ?
Er1 Er2 3.80869(18) . ?
Er2 O52 2.278(2) . ?
Er2 O51 2.295(2) . ?
Er2 O6 2.3123(19) . ?
Er2 O42 2.349(2) . ?
Er2 O1 2.3619(19) 2_556 ?
Er2 O2 2.3653(19) 2_556 ?
Er2 O6 2.373(2) 2_556 ?
Er2 O41 2.3940(19) . ?
Er2 Er1 3.55072(19) 2_556 ?
Er2 Er2 3.8122(3) 2_556 ?
S1 N12 1.609(3) . ?
S1 N11 1.630(2) . ?
S2 N22 1.613(3) . ?
S2 N21 1.626(3) . ?
O1 C16 1.338(3) . ?
O1 Er2 2.3618(19) 2_556 ?
O2 C26 1.328(3) . ?
O2 Er2 2.3654(19) 2_556 ?
O6 Er2 2.373(2) 2_556 ?
O6 H6 0.820(16) . ?
O31 C31 1.273(4) . ?
O32 C32 1.270(3) . ?
O41 C41 1.317(3) . ?
O42 C42 1.252(4) . ?
O51 C51 1.271(4) . ?
O52 C52 1.271(4) . ?
N11 C11 1.340(4) . ?
N12 C12 1.346(4) . ?
N21 C21 1.352(4) . ?
N22 C22 1.359(4) . ?
C11 C16 1.420(4) . ?
C11 C12 1.427(4) . ?
C12 C13 1.422(5) . ?
C13 C14 1.363(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.427(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C21 C26 1.416(4) . ?
C21 C22 1.425(4) . ?
C22 C23 1.413(5) . ?
C23 C24 1.359(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.430(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C31 C33 1.404(4) . ?
C31 C311 1.501(4) . ?
C32 C33 1.397(4) . ?
C32 C321 1.503(4) . ?
C33 H33 0.9500 . ?
C41 C43 1.385(4) . ?
C41 C411 1.481(4) . ?
C42 C43 1.429(4) . ?
C42 C421 1.498(4) . ?
C43 H43 0.9500 . ?
C51 C53 1.395(4) . ?
C51 C511 1.503(4) . ?
C52 C53 1.394(4) . ?
C52 C521 1.507(4) . ?
C53 H53 0.9500 . ?
C61 C62 1.390(8) . ?
C61 C66 1.391(8) . ?
C61 C67 1.506(7) . ?
C62 C63 1.375(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.366(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.360(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.335(7) . ?
C71 C76 1.367(8) . ?
C71 C77 1.480(8) . ?
C72 C73 1.447(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.314(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.409(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C81 C83 1.373(6) 2_666 ?
C81 C82 1.384(7) . ?
C81 C84 1.607(9) . ?
C81 H81 0.940(19) . ?
C82 C83 1.394(7) . ?
C82 H82 0.9500 . ?
C83 C81 1.373(6) 2_666 ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C311 C316 1.393(5) . ?
C311 C312 1.400(5) . ?
C312 C313 1.392(5) . ?
C312 H312 0.9500 . ?
C313 C314 1.390(5) . ?
C313 H313 0.9500 . ?
C314 C315 1.374(6) . ?
C314 H314 0.9500 . ?
C315 C316 1.379(5) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.396(4) . ?
C321 C326 1.396(4) . ?
C322 C323 1.384(4) . ?
C322 H322 0.9500 . ?
C323 C324 1.381(5) . ?
C323 H323 0.9500 . ?
C324 C325 1.387(5) . ?
C324 H324 0.9500 . ?
C325 C326 1.382(4) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C411 C416 1.390(5) . ?
C411 C412 1.398(5) . ?
C412 C413 1.379(5) . ?
C412 H412 0.9500 . ?
C413 C414 1.387(6) . ?
C413 H413 0.9500 . ?
C414 C415 1.384(6) . ?
C414 H414 0.9500 . ?
C415 C416 1.394(5) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.389(5) . ?
C421 C426 1.390(5) . ?
C422 C423 1.399(5) . ?
C422 H422 0.9500 . ?
C423 C424 1.386(6) . ?
C423 H423 0.9500 . ?
C424 C425 1.381(6) . ?
C424 H424 0.9500 . ?
C425 C426 1.388(5) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C511 C516 1.382(4) . ?
C511 C512 1.397(5) . ?
C512 C513 1.384(5) . ?
C512 H512 0.9500 . ?
C513 C514 1.378(6) . ?
C513 H513 0.9500 . ?
C514 C515 1.378(5) . ?
C514 H514 0.9500 . ?
C515 C516 1.388(5) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C521 C526 1.387(5) . ?
C521 C522 1.391(5) . ?
C522 C523 1.382(5) . ?
C522 H522 0.9500 . ?
C523 C524 1.381(6) . ?
C523 H523 0.9500 . ?
C524 C525 1.384(6) . ?
C524 H524 0.9500 . ?
C525 C526 1.390(5) . ?
C525 H525 0.9500 . ?
C526 H526 0.9500 . ?

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
O32 Er1 O31 74.73(7) . . ?
O32 Er1 O6 78.87(7) . . ?
O31 Er1 O6 140.29(7) . . ?
O32 Er1 O41 100.27(8) . . ?
O31 Er1 O41 86.49(7) . . ?
O6 Er1 O41 69.57(7) . . ?
O32 Er1 O1 144.17(7) . . ?
O31 Er1 O1 140.83(7) . . ?
O6 Er1 O1 71.99(7) . . ?
O41 Er1 O1 88.82(7) . . ?
O32 Er1 O2 81.57(8) . . ?
O31 Er1 O2 134.17(7) . . ?
O6 Er1 O2 68.43(7) . . ?
O41 Er1 O2 136.70(7) . . ?
O1 Er1 O2 68.72(7) . . ?
O32 Er1 N11 147.73(8) . . ?
O31 Er1 N11 73.02(8) . . ?
O6 Er1 N11 127.42(7) . . ?
O41 Er1 N11 76.76(8) . . ?
O1 Er1 N11 68.06(7) . . ?
O2 Er1 N11 122.86(8) . . ?
O32 Er1 N21 92.58(8) . . ?
O31 Er1 N21 74.94(8) . . ?
O6 Er1 N21 135.86(7) . . ?
O41 Er1 N21 153.81(7) . . ?
O1 Er1 N21 94.02(8) . . ?
O2 Er1 N21 67.49(7) . . ?
N11 Er1 N21 80.20(8) . . ?
O32 Er1 Er2 102.95(5) . 2_556 ?
O31 Er1 Er2 175.58(5) . 2_556 ?
O6 Er1 Er2 41.32(5) . 2_556 ?
O41 Er1 Er2 97.68(5) . 2_556 ?
O1 Er1 Er2 41.25(5) . 2_556 ?
O2 Er1 Er2 41.41(5) . 2_556 ?
N11 Er1 Er2 109.30(6) . 2_556 ?
N21 Er1 Er2 101.57(6) . 2_556 ?
O32 Er1 Er2 97.20(6) . . ?
O31 Er1 Er2 121.49(5) . . ?
O6 Er1 Er2 34.44(5) . . ?
O41 Er1 Er2 36.98(5) . . ?
O1 Er1 Er2 69.76(5) . . ?
O2 Er1 Er2 99.73(5) . . ?
N11 Er1 Er2 98.55(6) . . ?
N21 Er1 Er2 162.64(6) . . ?
Er2 Er1 Er2 62.281(4) 2_556 . ?
O52 Er2 O51 73.28(7) . . ?
O52 Er2 O6 147.51(7) . . ?
O51 Er2 O6 81.27(7) . . ?
O52 Er2 O42 77.06(7) . . ?
O51 Er2 O42 138.69(7) . . ?
O6 Er2 O42 112.11(7) . . ?
O52 Er2 O1 117.16(7) . 2_556 ?
O51 Er2 O1 79.67(7) . 2_556 ?
O6 Er2 O1 76.53(7) . 2_556 ?
O42 Er2 O1 140.46(7) . 2_556 ?
O52 Er2 O2 78.92(7) . 2_556 ?
O51 Er2 O2 121.38(7) . 2_556 ?
O6 Er2 O2 132.62(7) . 2_556 ?
O42 Er2 O2 79.18(7) . 2_556 ?
O1 Er2 O2 68.92(7) 2_556 2_556 ?
O52 Er2 O6 140.09(7) . 2_556 ?
O51 Er2 O6 143.13(7) . 2_556 ?
O6 Er2 O6 71.10(7) . 2_556 ?
O42 Er2 O6 76.01(7) . 2_556 ?
O1 Er2 O6 70.65(7) 2_556 2_556 ?
O2 Er2 O6 67.51(7) 2_556 2_556 ?
O52 Er2 O41 86.76(7) . . ?
O51 Er2 O41 79.05(7) . . ?
O6 Er2 O41 68.56(7) . . ?
O42 Er2 O41 71.13(7) . . ?
O1 Er2 O41 141.29(7) 2_556 . ?
O2 Er2 O41 149.27(7) 2_556 . ?
O6 Er2 O41 111.30(7) 2_556 . ?
O52 Er2 Er1 118.96(5) . 2_556 ?
O51 Er2 Er1 120.02(5) . 2_556 ?
O6 Er2 Er1 91.10(5) . 2_556 ?
O42 Er2 Er1 99.30(5) . 2_556 ?
O1 Er2 Er1 41.16(5) 2_556 2_556 ?
O2 Er2 Er1 41.75(5) 2_556 2_556 ?
O6 Er2 Er1 39.78(4) 2_556 2_556 ?
O41 Er2 Er1 150.57(5) . 2_556 ?
O52 Er2 Er1 122.59(5) . . ?
O51 Er2 Er1 86.55(5) . . ?
O6 Er2 Er1 34.22(5) . . ?
O42 Er2 Er1 85.82(5) . . ?
O1 Er2 Er1 110.73(5) 2_556 . ?
O2 Er2 Er1 150.26(5) 2_556 . ?
O6 Er2 Er1 84.07(5) 2_556 . ?
O41 Er2 Er1 36.14(5) . . ?
Er1 Er2 Er1 117.718(4) 2_556 . ?
O52 Er2 Er2 171.51(5) . 2_556 ?
O51 Er2 Er2 113.95(5) . 2_556 ?
O6 Er2 Er2 36.08(5) . 2_556 ?
O42 Er2 Er2 94.46(5) . 2_556 ?
O1 Er2 Er2 69.66(5) 2_556 2_556 ?
O2 Er2 Er2 99.94(5) 2_556 2_556 ?
O6 Er2 Er2 35.02(5) 2_556 2_556 ?
O41 Er2 Er2 90.25(5) . 2_556 ?
Er1 Er2 Er2 62.179(4) 2_556 2_556 ?
Er1 Er2 Er2 55.540(4) . 2_556 ?
N12 S1 N11 99.69(14) . . ?
N22 S2 N21 100.33(14) . . ?
C16 O1 Er1 120.23(17) . . ?
C16 O1 Er2 140.60(18) . 2_556 ?
Er1 O1 Er2 97.59(7) . 2_556 ?
C26 O2 Er2 137.73(18) . 2_556 ?
C26 O2 Er1 119.68(17) . . ?
Er2 O2 Er1 96.84(7) 2_556 . ?
Er1 O6 Er2 111.34(8) . . ?
Er1 O6 Er2 98.90(7) . 2_556 ?
Er2 O6 Er2 108.90(7) . 2_556 ?
Er1 O6 H6 110.0(15) . . ?
Er2 O6 H6 111.6(16) . . ?
Er2 O6 H6 115(2) 2_556 . ?
C31 O31 Er1 134.86(18) . . ?
C32 O32 Er1 137.75(19) . . ?
C41 O41 Er1 132.32(17) . . ?
C41 O41 Er2 118.68(17) . . ?
Er1 O41 Er2 106.88(8) . . ?
C42 O42 Er2 128.8(2) . . ?
C51 O51 Er2 136.17(19) . . ?
C52 O52 Er2 136.4(2) . . ?
C11 N11 S1 106.4(2) . . ?
C11 N11 Er1 111.80(18) . . ?
S1 N11 Er1 140.39(14) . . ?
C12 N12 S1 108.0(2) . . ?
C21 N21 S2 106.1(2) . . ?
C21 N21 Er1 111.03(18) . . ?
S2 N21 Er1 141.36(14) . . ?
C22 N22 S2 107.4(2) . . ?
N11 C11 C16 122.4(3) . . ?
N11 C11 C12 114.1(3) . . ?
C16 C11 C12 123.5(3) . . ?
N12 C12 C13 129.3(3) . . ?
N12 C12 C11 111.9(3) . . ?
C13 C12 C11 118.8(3) . . ?
C14 C13 C12 116.7(3) . . ?
C14 C13 H13 121.7 . . ?
C12 C13 H13 121.7 . . ?
C13 C14 C15 124.6(3) . . ?
C13 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O1 C16 C15 127.8(3) . . ?
O1 C16 C11 116.1(3) . . ?
C15 C16 C11 116.1(3) . . ?
N21 C21 C26 122.2(3) . . ?
N21 C21 C22 114.2(3) . . ?
C26 C21 C22 123.6(3) . . ?
N22 C22 C23 129.1(3) . . ?
N22 C22 C21 111.9(3) . . ?
C23 C22 C21 119.0(3) . . ?
C24 C23 C22 117.0(3) . . ?
C24 C23 H23 121.5 . . ?
C22 C23 H23 121.5 . . ?
C23 C24 C25 124.1(3) . . ?
C23 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O2 C26 C25 127.5(3) . . ?
O2 C26 C21 116.7(3) . . ?
C25 C26 C21 115.7(3) . . ?
O31 C31 C33 124.3(3) . . ?
O31 C31 C311 116.3(3) . . ?
C33 C31 C311 119.3(3) . . ?
O32 C32 C33 123.7(3) . . ?
O32 C32 C321 116.0(3) . . ?
C33 C32 C321 120.3(3) . . ?
C32 C33 C31 124.2(3) . . ?
C32 C33 H33 117.9 . . ?
C31 C33 H33 117.9 . . ?
O41 C41 C43 122.3(3) . . ?
O41 C41 C411 116.9(3) . . ?
C43 C41 C411 120.7(3) . . ?
O42 C42 C43 124.4(3) . . ?
O42 C42 C421 117.8(3) . . ?
C43 C42 C421 117.8(3) . . ?
C41 C43 C42 123.7(3) . . ?
C41 C43 H43 118.1 . . ?
C42 C43 H43 118.1 . . ?
O51 C51 C53 124.6(3) . . ?
O51 C51 C511 116.4(3) . . ?
C53 C51 C511 119.0(3) . . ?
O52 C52 C53 124.7(3) . . ?
O52 C52 C521 116.1(3) . . ?
C53 C52 C521 119.1(3) . . ?
C52 C53 C51 123.1(3) . . ?
C52 C53 H53 118.4 . . ?
C51 C53 H53 118.4 . . ?
C62 C61 C66 117.7(5) . . ?
C62 C61 C67 121.0(6) . . ?
C66 C61 C67 121.4(6) . . ?
C63 C62 C61 121.0(5) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C64 C63 C62 120.1(5) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.9(5) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 119.4(5) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C61 121.0(5) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C76 118.1(6) . . ?
C72 C71 C77 120.5(6) . . ?
C76 C71 C77 121.2(6) . . ?
C71 C72 C73 119.2(5) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C74 C73 C72 122.1(5) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C75 119.2(5) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C76 C75 C74 116.8(6) . . ?
C76 C75 H75 121.6 . . ?
C74 C75 H75 121.6 . . ?
C71 C76 C75 123.6(5) . . ?
C71 C76 H76 118.2 . . ?
C75 C76 H76 118.2 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C83 C81 C82 117.5(5) 2_666 . ?
C83 C81 C84 116.6(5) 2_666 . ?
C82 C81 C84 125.6(5) . . ?
C83 C81 H81 120(3) 2_666 . ?
C82 C81 H81 123(3) . . ?
C81 C82 C83 122.4(4) . . ?
C81 C82 H82 118.8 . . ?
C83 C82 H82 118.8 . . ?
C81 C83 C82 120.1(5) 2_666 . ?
C81 C83 H83 119.9 2_666 . ?
C82 C83 H83 119.9 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C316 C311 C312 118.1(3) . . ?
C316 C311 C31 119.5(3) . . ?
C312 C311 C31 122.4(3) . . ?
C313 C312 C311 120.2(3) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C314 C313 C312 120.6(4) . . ?
C314 C313 H313 119.7 . . ?
C312 C313 H313 119.7 . . ?
C315 C314 C313 119.2(3) . . ?
C315 C314 H314 120.4 . . ?
C313 C314 H314 120.4 . . ?
C314 C315 C316 120.6(4) . . ?
C314 C315 H315 119.7 . . ?
C316 C315 H315 119.7 . . ?
C315 C316 C311 121.3(3) . . ?
C315 C316 H316 119.3 . . ?
C311 C316 H316 119.3 . . ?
C322 C321 C326 118.5(3) . . ?
C322 C321 C32 122.9(3) . . ?
C326 C321 C32 118.6(3) . . ?
C323 C322 C321 120.7(3) . . ?
C323 C322 H322 119.7 . . ?
C321 C322 H322 119.7 . . ?
C324 C323 C322 120.2(3) . . ?
C324 C323 H323 119.9 . . ?
C322 C323 H323 119.9 . . ?
C323 C324 C325 119.8(3) . . ?
C323 C324 H324 120.1 . . ?
C325 C324 H324 120.1 . . ?
C326 C325 C324 120.2(3) . . ?
C326 C325 H325 119.9 . . ?
C324 C325 H325 119.9 . . ?
C325 C326 C321 120.7(3) . . ?
C325 C326 H326 119.7 . . ?
C321 C326 H326 119.7 . . ?
C416 C411 C412 118.8(3) . . ?
C416 C411 C41 118.2(3) . . ?
C412 C411 C41 123.0(3) . . ?
C413 C412 C411 121.0(4) . . ?
C413 C412 H412 119.5 . . ?
C411 C412 H412 119.5 . . ?
C412 C413 C414 119.6(4) . . ?
C412 C413 H413 120.2 . . ?
C414 C413 H413 120.2 . . ?
C415 C414 C413 120.5(4) . . ?
C415 C414 H414 119.8 . . ?
C413 C414 H414 119.8 . . ?
C414 C415 C416 119.7(4) . . ?
C414 C415 H415 120.2 . . ?
C416 C415 H415 120.2 . . ?
C411 C416 C415 120.5(3) . . ?
C411 C416 H416 119.8 . . ?
C415 C416 H416 119.8 . . ?
C422 C421 C426 119.9(3) . . ?
C422 C421 C42 121.6(3) . . ?
C426 C421 C42 118.5(3) . . ?
C421 C422 C423 119.9(4) . . ?
C421 C422 H422 120.0 . . ?
C423 C422 H422 120.0 . . ?
C424 C423 C422 119.9(4) . . ?
C424 C423 H423 120.0 . . ?
C422 C423 H423 120.0 . . ?
C425 C424 C423 119.8(4) . . ?
C425 C424 H424 120.1 . . ?
C423 C424 H424 120.1 . . ?
C424 C425 C426 120.7(4) . . ?
C424 C425 H425 119.6 . . ?
C426 C425 H425 119.6 . . ?
C425 C426 C421 119.8(3) . . ?
C425 C426 H426 120.1 . . ?
C421 C426 H426 120.1 . . ?
C516 C511 C512 118.9(3) . . ?
C516 C511 C51 119.5(3) . . ?
C512 C511 C51 121.6(3) . . ?
C513 C512 C511 120.1(3) . . ?
C513 C512 H512 119.9 . . ?
C511 C512 H512 119.9 . . ?
C514 C513 C512 120.3(4) . . ?
C514 C513 H513 119.8 . . ?
C512 C513 H513 119.8 . . ?
C513 C514 C515 120.0(3) . . ?
C513 C514 H514 120.0 . . ?
C515 C514 H514 120.0 . . ?
C514 C515 C516 119.9(3) . . ?
C514 C515 H515 120.1 . . ?
C516 C515 H515 120.1 . . ?
C511 C516 C515 120.8(3) . . ?
C511 C516 H516 119.6 . . ?
C515 C516 H516 119.6 . . ?
C526 C521 C522 118.5(3) . . ?
C526 C521 C52 119.8(3) . . ?
C522 C521 C52 121.6(3) . . ?
C523 C522 C521 121.2(4) . . ?
C523 C522 H522 119.4 . . ?
C521 C522 H522 119.4 . . ?
C524 C523 C522 119.8(4) . . ?
C524 C523 H523 120.1 . . ?
C522 C523 H523 120.1 . . ?
C523 C524 C525 120.0(3) . . ?
C523 C524 H524 120.0 . . ?
C525 C524 H524 120.0 . . ?
C524 C525 C526 119.9(4) . . ?
C524 C525 H525 120.0 . . ?
C526 C525 H525 120.0 . . ?
C521 C526 C525 120.6(4) . . ?
C521 C526 H526 119.7 . . ?
C525 C526 H526 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.815
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1012950'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H64 Er4 N12 O16 S6, 6(C4 H8 O)'
_chemical_formula_sum            'C120 H112 Er4 N12 O22 S6'
_chemical_formula_weight         2935.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   14.8263(12)
_cell_length_b                   14.8685(12)
_cell_length_c                   16.6589(14)
_cell_angle_alpha                65.675(2)
_cell_angle_beta                 68.993(2)
_cell_angle_gamma                64.225(2)
_cell_volume                     2940.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5124
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.78

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460
_exptl_absorpt_coefficient_mu    3.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6137
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            22102
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.59
_reflns_number_total             13486
_reflns_number_gt                9198
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'

_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.
 
 The solvate THF molecules were modelled with some restraints on C-C 
 distances and thermal displacement parameters. In addition, the structure 
 contains some restraints on the geometry of H atom of the μ3-OH group, 
 resulting in 21 restraints in the final refinement cycle. 
;

_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)+(0.0509P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13486
_refine_ls_number_parameters     742
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.002
_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
Er1 Er 0.055707(19) 0.621737(19) 0.294093(15) 0.01867(7) Uani 1 1 d . . .
Er2 Er 0.084089(18) 0.364630(18) 0.486875(14) 0.01718(7) Uani 1 1 d . . .
S1 S -0.06718(15) 0.63475(14) 0.11372(10) 0.0395(4) Uani 1 1 d . . .
S2 S -0.02099(14) 0.12838(12) 0.91127(10) 0.0325(4) Uani 1 1 d . . .
S3 S -0.11645(13) 0.24963(13) 0.48804(11) 0.0337(4) Uani 1 1 d . . .
O6 O 0.0769(3) 0.5372(3) 0.4407(2) 0.0173(8) Uani 1 1 d . . .
O7 O 0.3477(14) 0.0693(16) -0.0056(12) 0.227(7) Uani 1 1 d U . .
O8 O 0.4946(5) 0.2860(7) 0.0409(5) 0.100(2) Uani 1 1 d . . .
O9 O 0.6042(6) 0.0415(6) 0.2791(5) 0.106(2) Uani 1 1 d . . .
O1 O -0.1086(3) 0.6247(3) 0.3872(2) 0.0205(8) Uani 1 1 d . . .
O2 O 0.0158(3) 0.2547(3) 0.6207(2) 0.0228(8) Uani 1 1 d . . .
O3 O 0.0745(3) 0.4474(3) 0.3319(2) 0.0216(8) Uani 1 1 d . . .
O41 O 0.1491(3) 0.6102(3) 0.1543(2) 0.0269(9) Uani 1 1 d . . .
O42 O 0.2055(3) 0.6328(3) 0.2836(2) 0.0276(9) Uani 1 1 d . . .
O51 O 0.2546(3) 0.3397(3) 0.4458(3) 0.0264(9) Uani 1 1 d . . .
O52 O 0.1621(3) 0.2178(3) 0.4448(2) 0.0250(9) Uani 1 1 d . . .
N11 N -0.0677(4) 0.6388(4) 0.2094(3) 0.0274(11) Uani 1 1 d . . .
N12 N -0.1574(4) 0.5872(5) 0.1441(4) 0.0397(14) Uani 1 1 d . . .
N21 N -0.0150(4) 0.1937(3) 0.8052(3) 0.0254(11) Uani 1 1 d . . .
N22 N 0.0229(4) 0.0107(4) 0.9057(3) 0.0353(13) Uani 1 1 d . . .
N31 N -0.0483(4) 0.3274(4) 0.4452(3) 0.0231(10) Uani 1 1 d . . .
N32 N -0.1100(4) 0.2299(4) 0.3976(4) 0.0366(13) Uani 1 1 d . . .
C11 C -0.1421(4) 0.6019(4) 0.2709(4) 0.0228(12) Uani 1 1 d . . .
C16 C -0.1648(4) 0.5936(4) 0.3638(3) 0.0210(11) Uani 1 1 d . . .
C15 C -0.2427(4) 0.5556(5) 0.4172(4) 0.0283(13) Uani 1 1 d . . .
H15 H -0.2644 0.5520 0.4792 0.034 Uiso 1 1 calc R . .
C14 C -0.2920(5) 0.5213(5) 0.3818(4) 0.0353(15) Uani 1 1 d . . .
H14 H -0.3441 0.4931 0.4223 0.042 Uiso 1 1 calc R . .
C13 C -0.2696(5) 0.5263(6) 0.2938(4) 0.0393(16) Uani 1 1 d . . .
H13 H -0.3037 0.5016 0.2729 0.047 Uiso 1 1 calc R . .
C12 C -0.1926(5) 0.5702(5) 0.2347(4) 0.0299(13) Uani 1 1 d . . .
C21 C 0.0218(5) 0.1229(4) 0.7614(4) 0.0239(12) Uani 1 1 d . . .
C26 C 0.0382(4) 0.1522(4) 0.6648(4) 0.0243(12) Uani 1 1 d . . .
C25 C 0.0765(5) 0.0706(5) 0.6297(4) 0.0292(14) Uani 1 1 d . . .
H25 H 0.0892 0.0847 0.5663 0.035 Uiso 1 1 calc R . .
C24 C 0.0978(5) -0.0366(5) 0.6882(4) 0.0331(14) Uani 1 1 d . . .
H24 H 0.1238 -0.0908 0.6613 0.040 Uiso 1 1 calc R . .
C23 C 0.0829(5) -0.0645(5) 0.7793(4) 0.0389(16) Uani 1 1 d . . .
H23 H 0.0975 -0.1359 0.8154 0.047 Uiso 1 1 calc R . .
C22 C 0.0450(5) 0.0166(4) 0.8178(4) 0.0303(14) Uani 1 1 d . . .
C31 C -0.0195(4) 0.3395(4) 0.3572(4) 0.0223(12) Uani 1 1 d . . .
C36 C 0.0477(4) 0.3977(4) 0.2970(4) 0.0242(12) Uani 1 1 d . . .
C35 C 0.0772(5) 0.3970(5) 0.2098(4) 0.0348(15) Uani 1 1 d . . .
H35 H 0.1214 0.4343 0.1670 0.042 Uiso 1 1 calc R . .
C34 C 0.0423(6) 0.3408(5) 0.1819(4) 0.0418(17) Uani 1 1 d . . .
H34 H 0.0654 0.3422 0.1204 0.050 Uiso 1 1 calc R . .
C33 C -0.0208(6) 0.2862(5) 0.2366(4) 0.0435(18) Uani 1 1 d . . .
H33 H -0.0430 0.2509 0.2150 0.052 Uiso 1 1 calc R . .
C32 C -0.0523(5) 0.2840(5) 0.3277(4) 0.0301(14) Uani 1 1 d . . .
C41 C 0.2237(5) 0.6432(5) 0.1013(4) 0.0320(14) Uani 1 1 d . . .
C43 C 0.2881(5) 0.6647(5) 0.1291(4) 0.0341(15) Uani 1 1 d . . .
H43 H 0.3414 0.6879 0.0842 0.041 Uiso 1 1 calc R . .
C42 C 0.2799(5) 0.6544(5) 0.2190(4) 0.0298(13) Uani 1 1 d . . .
C51 C 0.3375(4) 0.2673(5) 0.4250(4) 0.0262(13) Uani 1 1 d . . .
C53 C 0.3404(5) 0.1821(5) 0.4061(4) 0.0333(14) Uani 1 1 d . . .
H53 H 0.4055 0.1331 0.3895 0.040 Uiso 1 1 calc R . .
C52 C 0.2530(5) 0.1659(4) 0.4107(4) 0.0262(13) Uani 1 1 d . . .
C71 C 0.3462(12) -0.0295(14) 0.0344(12) 0.178(9) Uani 1 1 d D . .
H71A H 0.3758 -0.0633 0.0886 0.214 Uiso 1 1 calc R . .
H71B H 0.3864 -0.0717 -0.0078 0.214 Uiso 1 1 calc R . .
C72 C 0.2366(12) -0.0214(10) 0.0600(10) 0.127(5) Uani 1 1 d D . .
H72A H 0.2201 -0.0359 0.0150 0.152 Uiso 1 1 calc R . .
H72B H 0.2218 -0.0722 0.1198 0.152 Uiso 1 1 calc R . .
C73 C 0.1764(10) 0.0861(10) 0.0626(10) 0.124(5) Uani 1 1 d D . .
H73A H 0.1411 0.0873 0.1252 0.149 Uiso 1 1 calc R . .
H73B H 0.1244 0.1196 0.0253 0.149 Uiso 1 1 calc R . .
C74 C 0.2524(14) 0.1399(12) 0.0253(14) 0.177(8) Uani 1 1 d D . .
H74A H 0.2316 0.2039 -0.0252 0.212 Uiso 1 1 calc R . .
H74B H 0.2577 0.1605 0.0725 0.212 Uiso 1 1 calc R . .
C81 C 0.4327(9) 0.2225(12) 0.0807(10) 0.145(6) Uani 1 1 d D . .
H81A H 0.4667 0.1554 0.1227 0.174 Uiso 1 1 calc R . .
H81B H 0.4210 0.2070 0.0336 0.174 Uiso 1 1 calc R . .
C82 C 0.3357(12) 0.2792(12) 0.1292(12) 0.167(6) Uani 1 1 d DU . .
H82A H 0.3059 0.2308 0.1833 0.201 Uiso 1 1 calc R . .
H82B H 0.2855 0.3234 0.0901 0.201 Uiso 1 1 calc R . .
C83 C 0.3687(11) 0.3459(14) 0.1552(8) 0.147(6) Uani 1 1 d D . .
H83A H 0.3100 0.4068 0.1697 0.176 Uiso 1 1 calc R . .
H83B H 0.4030 0.3042 0.2066 0.176 Uiso 1 1 calc R . .
C84 C 0.4417(9) 0.3786(9) 0.0696(9) 0.122(5) Uani 1 1 d D . .
H84A H 0.4046 0.4378 0.0240 0.146 Uiso 1 1 calc R . .
H84B H 0.4902 0.3997 0.0803 0.146 Uiso 1 1 calc R . .
C91 C 0.6394(12) -0.0324(7) 0.3478(8) 0.129(5) Uani 1 1 d D . .
H91A H 0.5829 -0.0335 0.4023 0.155 Uiso 1 1 calc R . .
H91B H 0.6924 -0.0176 0.3585 0.155 Uiso 1 1 calc R . .
C92 C 0.6839(10) -0.1349(7) 0.3332(7) 0.102(4) Uani 1 1 d D . .
H92A H 0.6350 -0.1740 0.3641 0.122 Uiso 1 1 calc R . .
H92B H 0.7480 -0.1771 0.3557 0.122 Uiso 1 1 calc R . .
C93 C 0.7050(9) -0.1106(8) 0.2343(7) 0.098(4) Uani 1 1 d D . .
H93A H 0.6697 -0.1417 0.2178 0.118 Uiso 1 1 calc R . .
H93B H 0.7795 -0.1367 0.2087 0.118 Uiso 1 1 calc R . .
C94 C 0.6629(11) 0.0060(9) 0.2023(7) 0.131(5) Uani 1 1 d D . .
H94A H 0.7196 0.0350 0.1706 0.157 Uiso 1 1 calc R . .
H94B H 0.6189 0.0296 0.1596 0.157 Uiso 1 1 calc R . .
C411 C 0.2404(5) 0.6532(5) 0.0044(4) 0.0314(14) Uani 1 1 d . . .
C412 C 0.2026(6) 0.5981(6) -0.0180(4) 0.0424(17) Uani 1 1 d . . .
H412 H 0.1647 0.5560 0.0286 0.051 Uiso 1 1 calc R . .
C413 C 0.2186(6) 0.6029(6) -0.1063(4) 0.0510(19) Uani 1 1 d . . .
H413 H 0.1925 0.5642 -0.1202 0.061 Uiso 1 1 calc R . .
C414 C 0.2735(6) 0.6650(6) -0.1748(4) 0.053(2) Uani 1 1 d . . .
H414 H 0.2849 0.6687 -0.2358 0.064 Uiso 1 1 calc R . .
C415 C 0.3114(6) 0.7211(7) -0.1548(5) 0.056(2) Uani 1 1 d . . .
H415 H 0.3485 0.7636 -0.2019 0.067 Uiso 1 1 calc R . .
C416 C 0.2951(5) 0.7153(6) -0.0653(4) 0.0430(17) Uani 1 1 d . . .
H416 H 0.3214 0.7539 -0.0515 0.052 Uiso 1 1 calc R . .
C421 C 0.3566(5) 0.6709(5) 0.2444(4) 0.0313(14) Uani 1 1 d . . .
C422 C 0.3442(5) 0.6622(5) 0.3331(4) 0.0399(16) Uani 1 1 d . . .
H422 H 0.2873 0.6450 0.3768 0.048 Uiso 1 1 calc R . .
C423 C 0.4128(6) 0.6780(6) 0.3595(5) 0.0509(19) Uani 1 1 d . . .
H423 H 0.4031 0.6700 0.4214 0.061 Uiso 1 1 calc R . .
C424 C 0.4950(6) 0.7052(6) 0.2983(5) 0.051(2) Uani 1 1 d . . .
H424 H 0.5410 0.7178 0.3167 0.062 Uiso 1 1 calc R . .
C425 C 0.5089(6) 0.7137(7) 0.2092(6) 0.065(2) Uani 1 1 d . . .
H425 H 0.5660 0.7310 0.1658 0.078 Uiso 1 1 calc R . .
C426 C 0.4401(6) 0.6971(7) 0.1820(5) 0.054(2) Uani 1 1 d . . .
H426 H 0.4505 0.7037 0.1205 0.064 Uiso 1 1 calc R . .
C511 C 0.4353(5) 0.2777(5) 0.4183(4) 0.0313(14) Uani 1 1 d . . .
C512 C 0.4420(5) 0.3771(6) 0.3876(4) 0.0348(15) Uani 1 1 d . . .
H512 H 0.3853 0.4371 0.3693 0.042 Uiso 1 1 calc R . .
C513 C 0.5316(5) 0.3890(6) 0.3837(4) 0.0443(18) Uani 1 1 d . . .
H513 H 0.5360 0.4572 0.3616 0.053 Uiso 1 1 calc R . .
C514 C 0.6137(5) 0.3034(7) 0.4113(4) 0.0468(19) Uani 1 1 d . . .
H514 H 0.6741 0.3123 0.4095 0.056 Uiso 1 1 calc R . .
C515 C 0.6077(5) 0.2050(6) 0.4414(5) 0.0474(19) Uani 1 1 d . . .
H515 H 0.6640 0.1451 0.4606 0.057 Uiso 1 1 calc R . .
C516 C 0.5185(5) 0.1934(6) 0.4439(5) 0.0409(16) Uani 1 1 d . . .
H516 H 0.5153 0.1249 0.4639 0.049 Uiso 1 1 calc R . .
C521 C 0.2601(5) 0.0866(5) 0.3735(4) 0.0330(14) Uani 1 1 d . . .
C522 C 0.1713(5) 0.0699(5) 0.3822(4) 0.0355(15) Uani 1 1 d . . .
H522 H 0.1078 0.1066 0.4142 0.043 Uiso 1 1 calc R . .
C523 C 0.1741(6) 0.0002(6) 0.3450(5) 0.0488(19) Uani 1 1 d . . .
H523 H 0.1126 -0.0097 0.3509 0.059 Uiso 1 1 calc R . .
C524 C 0.2647(7) -0.0535(7) 0.3001(6) 0.067(3) Uani 1 1 d . . .
H524 H 0.2668 -0.1007 0.2741 0.080 Uiso 1 1 calc R . .
C525 C 0.3535(7) -0.0394(7) 0.2923(7) 0.071(3) Uani 1 1 d . . .
H525 H 0.4169 -0.0778 0.2614 0.086 Uiso 1 1 calc R . .
C526 C 0.3519(6) 0.0296(6) 0.3284(5) 0.052(2) Uani 1 1 d . . .
H526 H 0.4140 0.0383 0.3225 0.062 Uiso 1 1 calc R . .
H6 H 0.125(6) 0.547(6) 0.444(5) 0.062 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O42 2.237(4) . ?
Er1 O41 2.276(4) . ?
Er1 O6 2.306(3) . ?
Er1 O3 2.312(3) . ?
Er1 O1 2.366(3) . ?
Er1 O2 2.427(4) 2_566 ?
Er1 N21 2.483(4) 2_566 ?
Er1 N11 2.560(4) . ?
Er1 Er2 3.5317(4) 2_566 ?
Er1 Er2 3.8158(4) . ?
Er2 O52 2.254(4) . ?
Er2 O51 2.269(4) . ?
Er2 O6 2.320(3) . ?
Er2 O1 2.330(3) 2_566 ?
Er2 O2 2.342(3) . ?
Er2 O6 2.375(4) 2_566 ?
Er2 O3 2.387(3) . ?
Er2 N31 2.623(4) . ?
Er2 Er1 3.5317(4) 2_566 ?
Er2 Er2 3.8148(5) 2_566 ?
S1 N12 1.608(5) . ?
S1 N11 1.617(5) . ?
S2 N22 1.610(5) . ?
S2 N21 1.620(4) . ?
S3 N32 1.612(5) . ?
S3 N31 1.639(4) . ?
O6 Er2 2.375(4) 2_566 ?
O6 H6 0.81(7) . ?
O7 C71 1.35(2) . ?
O7 C74 1.41(2) . ?
O8 C81 1.405(12) . ?
O8 C84 1.440(13) . ?
O9 C91 1.298(11) . ?
O9 C94 1.426(12) . ?
O1 C16 1.333(6) . ?
O1 Er2 2.330(3) 2_566 ?
O2 C26 1.336(6) . ?
O2 Er1 2.427(4) 2_566 ?
O3 C36 1.347(6) . ?
O41 C41 1.287(6) . ?
O42 C42 1.285(6) . ?
O51 C51 1.282(7) . ?
O52 C52 1.281(7) . ?
N11 C11 1.350(7) . ?
N12 C12 1.360(8) . ?
N21 C21 1.336(7) . ?
N21 Er1 2.483(4) 2_566 ?
N22 C22 1.355(7) . ?
N31 C31 1.329(7) . ?
N32 C32 1.359(7) . ?
C11 C12 1.420(7) . ?
C11 C16 1.424(7) . ?
C16 C15 1.364(7) . ?
C15 C14 1.422(8) . ?
C15 H15 0.9500 . ?
C14 C13 1.360(9) . ?
C14 H14 0.9500 . ?
C13 C12 1.418(8) . ?
C13 H13 0.9500 . ?
C21 C22 1.426(7) . ?
C21 C26 1.440(7) . ?
C26 C25 1.372(8) . ?
C25 C24 1.448(8) . ?
C25 H25 0.9500 . ?
C24 C23 1.358(8) . ?
C24 H24 0.9500 . ?
C23 C22 1.405(8) . ?
C23 H23 0.9500 . ?
C31 C32 1.419(7) . ?
C31 C36 1.438(7) . ?
C36 C35 1.362(8) . ?
C35 C34 1.433(8) . ?
C35 H35 0.9500 . ?
C34 C33 1.343(9) . ?
C34 H34 0.9500 . ?
C33 C32 1.410(8) . ?
C33 H33 0.9500 . ?
C41 C43 1.390(8) . ?
C41 C411 1.496(8) . ?
C43 C42 1.407(8) . ?
C43 H43 0.9500 . ?
C42 C421 1.486(8) . ?
C51 C53 1.406(8) . ?
C51 C511 1.483(8) . ?
C53 C52 1.390(8) . ?
C53 H53 0.9500 . ?
C52 C521 1.495(8) . ?
C71 C72 1.487(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.464(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.473(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C81 C82 1.451(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.527(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.491(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C91 C92 1.461(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.477(11) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.488(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C411 C412 1.388(9) . ?
C411 C416 1.396(8) . ?
C412 C413 1.379(8) . ?
C412 H412 0.9500 . ?
C413 C414 1.392(10) . ?
C413 H413 0.9500 . ?
C414 C415 1.374(10) . ?
C414 H414 0.9500 . ?
C415 C416 1.395(9) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.379(8) . ?
C421 C426 1.388(9) . ?
C422 C423 1.378(9) . ?
C422 H422 0.9500 . ?
C423 C424 1.373(10) . ?
C423 H423 0.9500 . ?
C424 C425 1.383(11) . ?
C424 H424 0.9500 . ?
C425 C426 1.395(10) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C511 C516 1.366(9) . ?
C511 C512 1.387(9) . ?
C512 C513 1.390(8) . ?
C512 H512 0.9500 . ?
C513 C514 1.373(11) . ?
C513 H513 0.9500 . ?
C514 C515 1.370(10) . ?
C514 H514 0.9500 . ?
C515 C516 1.390(9) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C521 C526 1.386(9) . ?
C521 C522 1.389(9) . ?
C522 C523 1.391(9) . ?
C522 H522 0.9500 . ?
C523 C524 1.357(11) . ?
C523 H523 0.9500 . ?
C524 C525 1.374(11) . ?
C524 H524 0.9500 . ?
C525 C526 1.376(10) . ?
C525 H525 0.9500 . ?
C526 H526 0.9500 . ?

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
O42 Er1 O41 75.19(13) . . ?
O42 Er1 O6 78.21(13) . . ?
O41 Er1 O6 136.90(14) . . ?
O42 Er1 O3 109.04(14) . . ?
O41 Er1 O3 86.69(13) . . ?
O6 Er1 O3 70.77(12) . . ?
O42 Er1 O1 144.62(12) . . ?
O41 Er1 O1 140.17(12) . . ?
O6 Er1 O1 73.08(12) . . ?
O3 Er1 O1 80.59(13) . . ?
O42 Er1 O2 84.06(13) . 2_566 ?
O41 Er1 O2 139.10(12) . 2_566 ?
O6 Er1 O2 69.05(12) . 2_566 ?
O3 Er1 O2 133.80(12) . 2_566 ?
O1 Er1 O2 66.73(12) . 2_566 ?
O42 Er1 N21 85.68(15) . 2_566 ?
O41 Er1 N21 75.56(15) . 2_566 ?
O6 Er1 N21 135.27(13) . 2_566 ?
O3 Er1 N21 153.40(14) . 2_566 ?
O1 Er1 N21 100.39(14) . 2_566 ?
O2 Er1 N21 67.96(13) 2_566 2_566 ?
O42 Er1 N11 146.62(14) . . ?
O41 Er1 N11 73.24(14) . . ?
O6 Er1 N11 133.73(13) . . ?
O3 Er1 N11 79.74(14) . . ?
O1 Er1 N11 67.42(13) . . ?
O2 Er1 N11 113.64(15) 2_566 . ?
N21 Er1 N11 76.28(15) 2_566 . ?
O42 Er1 Er2 103.84(9) . 2_566 ?
O41 Er1 Er2 178.64(11) . 2_566 ?
O6 Er1 Er2 41.76(9) . 2_566 ?
O3 Er1 Er2 92.75(9) . 2_566 ?
O1 Er1 Er2 40.84(8) . 2_566 ?
O2 Er1 Er2 41.31(8) 2_566 2_566 ?
N21 Er1 Er2 105.38(11) 2_566 2_566 ?
N11 Er1 Er2 107.90(11) . 2_566 ?
O42 Er1 Er2 96.01(10) . . ?
O41 Er1 Er2 116.62(10) . . ?
O6 Er1 Er2 34.56(8) . . ?
O3 Er1 Er2 36.35(8) . . ?
O1 Er1 Er2 71.32(9) . . ?
O2 Er1 Er2 100.10(8) 2_566 . ?
N21 Er1 Er2 167.75(11) 2_566 . ?
N11 Er1 Er2 107.56(10) . . ?
Er2 Er1 Er2 62.415(9) 2_566 . ?
O52 Er2 O51 73.78(14) . . ?
O52 Er2 O6 142.27(13) . . ?
O51 Er2 O6 80.52(13) . . ?
O52 Er2 O1 122.43(13) . 2_566 ?
O51 Er2 O1 79.21(13) . 2_566 ?
O6 Er2 O1 77.83(12) . 2_566 ?
O52 Er2 O2 83.25(13) . . ?
O51 Er2 O2 120.83(14) . . ?
O6 Er2 O2 134.20(12) . . ?
O1 Er2 O2 68.72(12) 2_566 . ?
O52 Er2 O6 141.68(12) . 2_566 ?
O51 Er2 O6 143.42(13) . 2_566 ?
O6 Er2 O6 71.32(13) . 2_566 ?
O1 Er2 O6 72.51(12) 2_566 2_566 ?
O2 Er2 O6 69.39(12) . 2_566 ?
O52 Er2 O3 83.12(13) . . ?
O51 Er2 O3 89.27(13) . . ?
O6 Er2 O3 69.22(11) . . ?
O1 Er2 O3 146.48(12) 2_566 . ?
O2 Er2 O3 141.46(12) . . ?
O6 Er2 O3 101.61(12) 2_566 . ?
O52 Er2 N31 70.24(14) . . ?
O51 Er2 N31 138.55(14) . . ?
O6 Er2 N31 117.73(13) . . ?
O1 Er2 N31 138.41(13) 2_566 . ?
O2 Er2 N31 74.63(13) . . ?
O6 Er2 N31 76.80(13) 2_566 . ?
O3 Er2 N31 66.85(13) . . ?
O52 Er2 Er1 125.61(9) . 2_566 ?
O51 Er2 Er1 120.37(10) . 2_566 ?
O6 Er2 Er1 91.15(8) . 2_566 ?
O1 Er2 Er1 41.62(9) 2_566 2_566 ?
O2 Er2 Er1 43.17(9) . 2_566 ?
O6 Er2 Er1 40.30(8) 2_566 2_566 ?
O3 Er2 Er1 141.90(9) . 2_566 ?
N31 Er2 Er1 97.39(10) . 2_566 ?
O52 Er2 Er2 165.81(10) . 2_566 ?
O51 Er2 Er2 113.56(10) . 2_566 ?
O6 Er2 Er2 36.14(9) . 2_566 ?
O1 Er2 Er2 71.62(9) 2_566 2_566 ?
O2 Er2 Er2 101.82(9) . 2_566 ?
O6 Er2 Er2 35.18(8) 2_566 2_566 ?
O3 Er2 Er2 84.81(9) . 2_566 ?
N31 Er2 Er2 98.10(10) . 2_566 ?
Er1 Er2 Er2 62.445(8) 2_566 2_566 ?
O52 Er2 Er1 115.48(9) . . ?
O51 Er2 Er1 86.08(10) . . ?
O6 Er2 Er1 34.32(8) . . ?
O1 Er2 Er1 112.13(9) 2_566 . ?
O2 Er2 Er1 151.62(10) . . ?
O6 Er2 Er1 83.61(8) 2_566 . ?
O3 Er2 Er1 35.04(8) . . ?
N31 Er2 Er1 91.25(10) . . ?
Er1 Er2 Er1 117.585(9) 2_566 . ?
Er2 Er2 Er1 55.140(8) 2_566 . ?
N12 S1 N11 100.6(3) . . ?
N22 S2 N21 99.9(2) . . ?
N32 S3 N31 99.8(2) . . ?
Er1 O6 Er2 111.12(14) . . ?
Er1 O6 Er2 97.94(14) . 2_566 ?
Er2 O6 Er2 108.68(13) . 2_566 ?
Er1 O6 H6 107(5) . . ?
Er2 O6 H6 117(6) . . ?
Er2 O6 H6 113(5) 2_566 . ?
C71 O7 C74 109.7(15) . . ?
C81 O8 C84 108.6(8) . . ?
C91 O9 C94 106.3(9) . . ?
C16 O1 Er2 141.4(3) . 2_566 ?
C16 O1 Er1 117.4(3) . . ?
Er2 O1 Er1 97.54(12) 2_566 . ?
C26 O2 Er2 138.2(3) . . ?
C26 O2 Er1 119.3(3) . 2_566 ?
Er2 O2 Er1 95.52(12) . 2_566 ?
C36 O3 Er1 131.9(3) . . ?
C36 O3 Er2 115.2(3) . . ?
Er1 O3 Er2 108.61(13) . . ?
C41 O41 Er1 131.7(4) . . ?
C42 O42 Er1 135.7(4) . . ?
C51 O51 Er2 136.3(3) . . ?
C52 O52 Er2 137.7(4) . . ?
C11 N11 S1 106.4(4) . . ?
C11 N11 Er1 107.8(3) . . ?
S1 N11 Er1 140.2(3) . . ?
C12 N12 S1 107.0(4) . . ?
C21 N21 S2 106.4(4) . . ?
C21 N21 Er1 114.2(3) . 2_566 ?
S2 N21 Er1 139.4(3) . 2_566 ?
C22 N22 S2 107.9(4) . . ?
C31 N31 S3 105.6(3) . . ?
C31 N31 Er2 107.2(3) . . ?
S3 N31 Er2 139.6(2) . . ?
C32 N32 S3 107.7(4) . . ?
N11 C11 C12 113.8(5) . . ?
N11 C11 C16 122.4(5) . . ?
C12 C11 C16 123.8(5) . . ?
O1 C16 C15 128.4(5) . . ?
O1 C16 C11 116.3(5) . . ?
C15 C16 C11 115.2(5) . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C13 C14 C15 124.3(6) . . ?
C13 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C14 C13 C12 116.5(5) . . ?
C14 C13 H13 121.8 . . ?
C12 C13 H13 121.8 . . ?
N12 C12 C13 128.9(5) . . ?
N12 C12 C11 112.3(5) . . ?
C13 C12 C11 118.8(5) . . ?
N21 C21 C22 114.7(5) . . ?
N21 C21 C26 122.3(5) . . ?
C22 C21 C26 123.1(5) . . ?
O2 C26 C25 128.3(5) . . ?
O2 C26 C21 116.2(5) . . ?
C25 C26 C21 115.5(5) . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C23 C24 C25 124.0(6) . . ?
C23 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
C24 C23 C22 117.2(6) . . ?
C24 C23 H23 121.4 . . ?
C22 C23 H23 121.4 . . ?
N22 C22 C23 129.2(5) . . ?
N22 C22 C21 111.1(5) . . ?
C23 C22 C21 119.7(5) . . ?
N31 C31 C32 115.6(5) . . ?
N31 C31 C36 122.1(5) . . ?
C32 C31 C36 122.0(5) . . ?
O3 C36 C35 126.8(5) . . ?
O3 C36 C31 117.4(5) . . ?
C35 C36 C31 115.8(5) . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C33 C34 C35 124.5(6) . . ?
C33 C34 H34 117.8 . . ?
C35 C34 H34 117.8 . . ?
C34 C33 C32 116.5(5) . . ?
C34 C33 H33 121.8 . . ?
C32 C33 H33 121.8 . . ?
N32 C32 C33 128.4(5) . . ?
N32 C32 C31 111.2(5) . . ?
C33 C32 C31 120.3(5) . . ?
O41 C41 C43 124.7(5) . . ?
O41 C41 C411 114.5(5) . . ?
C43 C41 C411 120.7(5) . . ?
C41 C43 C42 124.6(5) . . ?
C41 C43 H43 117.7 . . ?
C42 C43 H43 117.7 . . ?
O42 C42 C43 122.8(5) . . ?
O42 C42 C421 115.8(5) . . ?
C43 C42 C421 121.3(5) . . ?
O51 C51 C53 123.9(5) . . ?
O51 C51 C511 116.8(5) . . ?
C53 C51 C511 119.3(6) . . ?
C52 C53 C51 123.4(6) . . ?
C52 C53 H53 118.3 . . ?
C51 C53 H53 118.3 . . ?
O52 C52 C53 123.2(5) . . ?
O52 C52 C521 115.7(5) . . ?
C53 C52 C521 121.0(6) . . ?
O7 C71 C72 106.3(14) . . ?
O7 C71 H71A 110.5 . . ?
C72 C71 H71A 110.5 . . ?
O7 C71 H71B 110.5 . . ?
C72 C71 H71B 110.5 . . ?
H71A C71 H71B 108.7 . . ?
C73 C72 C71 106.2(12) . . ?
C73 C72 H72A 110.5 . . ?
C71 C72 H72A 110.5 . . ?
C73 C72 H72B 110.5 . . ?
C71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C72 C73 C74 104.5(12) . . ?
C72 C73 H73A 110.8 . . ?
C74 C73 H73A 110.8 . . ?
C72 C73 H73B 110.8 . . ?
C74 C73 H73B 110.8 . . ?
H73A C73 H73B 108.9 . . ?
O7 C74 C73 107.5(13) . . ?
O7 C74 H74A 110.2 . . ?
C73 C74 H74A 110.2 . . ?
O7 C74 H74B 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
O8 C81 C82 107.8(12) . . ?
O8 C81 H81A 110.2 . . ?
C82 C81 H81A 110.2 . . ?
O8 C81 H81B 110.2 . . ?
C82 C81 H81B 110.2 . . ?
H81A C81 H81B 108.5 . . ?
C81 C82 C83 101.4(13) . . ?
C81 C82 H82A 111.5 . . ?
C83 C82 H82A 111.5 . . ?
C81 C82 H82B 111.5 . . ?
C83 C82 H82B 111.5 . . ?
H82A C82 H82B 109.3 . . ?
C84 C83 C82 99.9(11) . . ?
C84 C83 H83A 111.8 . . ?
C82 C83 H83A 111.8 . . ?
C84 C83 H83B 111.8 . . ?
C82 C83 H83B 111.8 . . ?
H83A C83 H83B 109.5 . . ?
O8 C84 C83 103.5(10) . . ?
O8 C84 H84A 111.1 . . ?
C83 C84 H84A 111.1 . . ?
O8 C84 H84B 111.1 . . ?
C83 C84 H84B 111.1 . . ?
H84A C84 H84B 109.0 . . ?
O9 C91 C92 111.5(9) . . ?
O9 C91 H91A 109.3 . . ?
C92 C91 H91A 109.3 . . ?
O9 C91 H91B 109.3 . . ?
C92 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
C91 C92 C93 104.3(8) . . ?
C91 C92 H92A 110.9 . . ?
C93 C92 H92A 110.9 . . ?
C91 C92 H92B 110.9 . . ?
C93 C92 H92B 110.9 . . ?
H92A C92 H92B 108.9 . . ?
C92 C93 C94 103.2(8) . . ?
C92 C93 H93A 111.1 . . ?
C94 C93 H93A 111.1 . . ?
C92 C93 H93B 111.1 . . ?
C94 C93 H93B 111.1 . . ?
H93A C93 H93B 109.1 . . ?
O9 C94 C93 108.0(8) . . ?
O9 C94 H94A 110.1 . . ?
C93 C94 H94A 110.1 . . ?
O9 C94 H94B 110.1 . . ?
C93 C94 H94B 110.1 . . ?
H94A C94 H94B 108.4 . . ?
C412 C411 C416 118.3(6) . . ?
C412 C411 C41 119.7(5) . . ?
C416 C411 C41 122.0(6) . . ?
C413 C412 C411 121.6(6) . . ?
C413 C412 H412 119.2 . . ?
C411 C412 H412 119.2 . . ?
C412 C413 C414 119.3(7) . . ?
C412 C413 H413 120.4 . . ?
C414 C413 H413 120.4 . . ?
C415 C414 C413 120.4(6) . . ?
C415 C414 H414 119.8 . . ?
C413 C414 H414 119.8 . . ?
C414 C415 C416 119.8(7) . . ?
C414 C415 H415 120.1 . . ?
C416 C415 H415 120.1 . . ?
C415 C416 C411 120.6(7) . . ?
C415 C416 H416 119.7 . . ?
C411 C416 H416 119.7 . . ?
C422 C421 C426 118.0(6) . . ?
C422 C421 C42 119.3(5) . . ?
C426 C421 C42 122.7(6) . . ?
C423 C422 C421 121.3(6) . . ?
C423 C422 H422 119.3 . . ?
C421 C422 H422 119.3 . . ?
C424 C423 C422 121.3(7) . . ?
C424 C423 H423 119.4 . . ?
C422 C423 H423 119.4 . . ?
C423 C424 C425 118.2(7) . . ?
C423 C424 H424 120.9 . . ?
C425 C424 H424 120.9 . . ?
C424 C425 C426 120.8(7) . . ?
C424 C425 H425 119.6 . . ?
C426 C425 H425 119.6 . . ?
C421 C426 C425 120.4(7) . . ?
C421 C426 H426 119.8 . . ?
C425 C426 H426 119.8 . . ?
C516 C511 C512 118.2(6) . . ?
C516 C511 C51 122.8(6) . . ?
C512 C511 C51 119.0(6) . . ?
C511 C512 C513 120.0(7) . . ?
C511 C512 H512 120.0 . . ?
C513 C512 H512 120.0 . . ?
C514 C513 C512 120.8(7) . . ?
C514 C513 H513 119.6 . . ?
C512 C513 H513 119.6 . . ?
C515 C514 C513 119.4(6) . . ?
C515 C514 H514 120.3 . . ?
C513 C514 H514 120.3 . . ?
C514 C515 C516 119.5(7) . . ?
C514 C515 H515 120.2 . . ?
C516 C515 H515 120.2 . . ?
C511 C516 C515 122.0(7) . . ?
C511 C516 H516 119.0 . . ?
C515 C516 H516 119.0 . . ?
C526 C521 C522 117.9(6) . . ?
C526 C521 C52 122.7(6) . . ?
C522 C521 C52 119.3(6) . . ?
C521 C522 C523 121.1(7) . . ?
C521 C522 H522 119.5 . . ?
C523 C522 H522 119.5 . . ?
C524 C523 C522 119.9(7) . . ?
C524 C523 H523 120.1 . . ?
C522 C523 H523 120.1 . . ?
C523 C524 C525 119.8(7) . . ?
C523 C524 H524 120.1 . . ?
C525 C524 H524 120.1 . . ?
C524 C525 C526 121.0(8) . . ?
C524 C525 H525 119.5 . . ?
C526 C525 H525 119.5 . . ?
C525 C526 C521 120.3(7) . . ?
C525 C526 H526 119.8 . . ?
C521 C526 H526 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.977
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.165
