# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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data_eredtaab

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H40 Cl Er N8 O20'
_chemical_formula_weight         819.23

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'
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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.100(2)
_cell_length_b                   11.164(2)
_cell_length_c                   13.061(2)
_cell_angle_alpha                90.629(10)
_cell_angle_beta                 91.510(10)
_cell_angle_gamma                111.09(2)
_cell_volume                     1509.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3.1140
_cell_measurement_theta_min      36.8033
_cell_measurement_theta_max      ?

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826
_exptl_absorpt_coefficient_mu    2.960
_exptl_absorpt_correction_type   'analytical, from the shape'
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3359
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22610
_diffrn_reflns_av_R_equivalents  0.0095
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         36.90
_reflns_number_total             10939
_reflns_number_gt                10489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Kuma KM4 software 1999'
_computing_cell_refinement       'Kuma KM4 software 1999'
_computing_data_reduction        'Kuma KM4 software 2000'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10939
_refine_ls_number_parameters     435
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.534
_refine_ls_restrained_S_all      1.534
_refine_ls_shift/su_max          0.005
_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
Er Er 0.608120(5) 0.737984(5) 0.711151(4) 0.01118(2) Uani 1 1 d . . .
Cl1 Cl 1.01071(3) 0.65632(4) 0.33152(3) 0.01994(6) Uani 1 1 d . . .
O3 O 0.60968(10) 0.93195(10) 0.65287(8) 0.01713(18) Uani 1 1 d . . .
O7 O 0.66335(11) 1.07692(11) 0.52976(8) 0.0198(2) Uani 1 1 d . . .
O4 O 0.75158(9) 0.81185(11) 0.84293(7) 0.01663(18) Uani 1 1 d . . .
O8 O 0.94835(11) 0.91920(13) 0.90795(9) 0.0273(3) Uani 1 1 d . . .
O2 O 0.61201(10) 0.68611(10) 0.54411(7) 0.01698(19) Uani 1 1 d . . .
O6 O 0.65490(11) 0.58003(11) 0.41479(8) 0.0209(2) Uani 1 1 d . . .
O1 O 0.54065(9) 0.54008(10) 0.78524(8) 0.01617(18) Uani 1 1 d . . .
O5 O 0.57545(11) 0.37442(11) 0.85605(9) 0.0210(2) Uani 1 1 d . . .
O11 O 0.96599(13) 0.56229(14) 0.24884(11) 0.0335(3) Uani 1 1 d . . .
O12 O 1.14402(12) 0.73575(13) 0.31631(10) 0.0294(3) Uani 1 1 d . . .
O13 O 0.93399(13) 0.73536(13) 0.33349(11) 0.0317(3) Uani 1 1 d . . .
O14 O 1.00263(17) 0.59112(17) 0.42680(12) 0.0448(4) Uani 1 1 d . . .
OW11 O 0.49230(10) 0.79158(11) 0.84018(8) 0.01786(19) Uani 1 1 d D . .
OW10 O 0.38848(10) 0.65031(11) 0.66226(8) 0.0185(2) Uani 1 1 d D . .
OW1 O 1.19865(11) 0.73391(12) 0.59284(9) 0.0211(2) Uani 1 1 d D . .
OW2 O 0.79268(11) 1.00808(13) 0.12048(9) 0.0249(2) Uani 1 1 d D . .
OW3 O 0.22502(12) 0.75971(14) 0.81600(10) 0.0286(3) Uani 1 1 d D . .
OW4 O 1.27241(12) 0.76715(12) 0.12617(10) 0.0250(2) Uani 1 1 d D . .
OW5 O 0.61427(11) 0.99942(11) 0.96249(8) 0.0205(2) Uani 1 1 d D . .
OW6 O 1.08981(15) 0.6182(2) -0.02116(17) 0.0540(5) Uani 1 1 d D . .
N2 N 0.83102(11) 0.88700(12) 0.64750(8) 0.01378(19) Uani 1 1 d . . .
N1 N 0.76006(11) 0.61277(12) 0.68171(8) 0.0139(2) Uani 1 1 d . . .
N11 N 0.56984(14) 0.95562(14) 0.26805(10) 0.0231(3) Uani 1 1 d . . .
H11A H 0.5092 0.9827 0.2837 0.028 Uiso 1 1 calc R . .
H11B H 0.6203 0.9905 0.2192 0.028 Uiso 1 1 calc R . .
N12 N 0.67966(13) 0.81786(14) 0.29477(10) 0.0216(2) Uani 1 1 d . . .
H12A H 0.7300 0.8526 0.2459 0.026 Uiso 1 1 calc R . .
H12B H 0.6899 0.7559 0.3280 0.026 Uiso 1 1 calc R . .
N13 N 0.50749(13) 0.80633(13) 0.39474(10) 0.0193(2) Uani 1 1 d . . .
H13A H 0.4469 0.8335 0.4103 0.023 Uiso 1 1 calc R . .
H13B H 0.5176 0.7444 0.4280 0.023 Uiso 1 1 calc R . .
N21 N 0.72097(13) 0.56265(16) 0.14835(11) 0.0270(3) Uani 1 1 d . . .
H21A H 0.6431 0.5304 0.1690 0.032 Uiso 1 1 calc R . .
H21B H 0.7797 0.5372 0.1738 0.032 Uiso 1 1 calc R . .
N22 N 0.66065(13) 0.69149(15) 0.03780(10) 0.0218(3) Uani 1 1 d . . .
H22A H 0.5826 0.6595 0.0581 0.026 Uiso 1 1 calc R . .
H22B H 0.6804 0.7493 -0.0082 0.026 Uiso 1 1 calc R . .
N23 N 0.87074(13) 0.70242(18) 0.04483(13) 0.0320(3) Uani 1 1 d . . .
H23A H 0.9300 0.6774 0.0699 0.038 Uiso 1 1 calc R . .
H23B H 0.8891 0.7602 -0.0012 0.038 Uiso 1 1 calc R . .
C2 C 0.90863(13) 0.81309(14) 0.60838(11) 0.0165(2) Uani 1 1 d . . .
H2A H 0.9986 0.8690 0.6068 0.020 Uiso 1 1 calc R . .
H2B H 0.8796 0.7831 0.5389 0.020 Uiso 1 1 calc R . .
C1 C 0.89680(13) 0.69933(15) 0.67445(11) 0.0171(2) Uani 1 1 d . . .
H1A H 0.9464 0.6519 0.6456 0.020 Uiso 1 1 calc R . .
H1B H 0.9325 0.7296 0.7426 0.020 Uiso 1 1 calc R . .
C3 C 0.74793(13) 0.52428(15) 0.76787(11) 0.0172(2) Uani 1 1 d . . .
H3A H 0.8068 0.5692 0.8237 0.021 Uiso 1 1 calc R . .
H3B H 0.7717 0.4528 0.7456 0.021 Uiso 1 1 calc R . .
C4 C 0.61055(13) 0.47374(14) 0.80552(10) 0.0154(2) Uani 1 1 d . . .
C5 C 0.71397(14) 0.53708(14) 0.58499(10) 0.0175(2) Uani 1 1 d . . .
H5A H 0.6484 0.4550 0.6003 0.021 Uiso 1 1 calc R . .
H5B H 0.7855 0.5204 0.5548 0.021 Uiso 1 1 calc R . .
C6 C 0.65783(13) 0.60557(14) 0.50761(10) 0.0154(2) Uani 1 1 d . . .
C7 C 0.80773(13) 0.96837(14) 0.56679(10) 0.0162(2) Uani 1 1 d . . .
H7A H 0.8004 0.9254 0.5007 0.019 Uiso 1 1 calc R . .
H7B H 0.8809 1.0487 0.5656 0.019 Uiso 1 1 calc R . .
C8 C 0.68495(13) 0.99644(14) 0.58418(10) 0.0150(2) Uani 1 1 d . . .
C9 C 0.89727(14) 0.96743(14) 0.73785(10) 0.0169(2) Uani 1 1 d . . .
H9A H 0.8715 1.0416 0.7422 0.020 Uiso 1 1 calc R . .
H9B H 0.9899 0.9982 0.7289 0.020 Uiso 1 1 calc R . .
C10 C 0.86629(13) 0.89452(14) 0.83736(10) 0.0167(2) Uani 1 1 d . . .
C11 C 0.58563(14) 0.86011(15) 0.31918(10) 0.0175(2) Uani 1 1 d . . .
C12 C 0.75051(14) 0.65168(16) 0.07741(11) 0.0206(3) Uani 1 1 d . . .
H111 H 0.529(2) 0.8532(16) 0.8822(14) 0.032(6) Uiso 1 1 d D . .
H112 H 0.4120(6) 0.7775(19) 0.8346(15) 0.015(4) Uiso 1 1 d D . .
H101 H 0.3390(18) 0.685(2) 0.6350(16) 0.028(6) Uiso 1 1 d D . .
H102 H 0.370(2) 0.5760(11) 0.6365(18) 0.039(7) Uiso 1 1 d D . .
H11 H 1.140(2) 0.676(2) 0.559(2) 0.062(9) Uiso 1 1 d D . .
H12 H 1.232(3) 0.8110(12) 0.574(3) 0.092(13) Uiso 1 1 d D . .
H22 H 0.8693(10) 1.013(3) 0.110(2) 0.048(8) Uiso 1 1 d D . .
H31 H 0.1784(19) 0.790(2) 0.8507(16) 0.031(6) Uiso 1 1 d D . .
H32 H 0.205(2) 0.737(2) 0.7536(7) 0.035(6) Uiso 1 1 d D . .
H41 H 1.240(2) 0.767(2) 0.1843(9) 0.034(6) Uiso 1 1 d D . .
H42 H 1.3307(18) 0.735(2) 0.132(2) 0.041(7) Uiso 1 1 d D . .
H51 H 0.646(3) 1.0707(16) 0.933(2) 0.075(11) Uiso 1 1 d D . .
H61 H 1.143(3) 0.654(3) 0.0270(18) 0.077(11) Uiso 1 1 d D . .
H62 H 1.129(4) 0.630(9) -0.0774(17) 0.36(6) 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
Er O4 2.2489(10) . ?
Er O2 2.2566(9) . ?
Er O1 2.2964(11) . ?
Er O3 2.2975(11) . ?
Er OW10 2.3445(10) . ?
Er OW11 2.3444(10) . ?
Er N1 2.5816(11) . ?
Er N2 2.5995(12) . ?
Cl1 O13 1.4303(13) . ?
Cl1 O14 1.4371(15) . ?
Cl1 O11 1.4445(13) . ?
Cl1 O12 1.4460(13) . ?
O3 C8 1.2815(18) . ?
O7 C8 1.2368(18) . ?
O4 C10 1.2803(18) . ?
O8 C10 1.2351(17) . ?
O2 C6 1.2754(16) . ?
O6 C6 1.2393(16) . ?
O1 C4 1.2757(16) . ?
O5 C4 1.2391(19) . ?
N2 C7 1.4761(18) . ?
N2 C9 1.4818(17) . ?
N2 C2 1.4863(17) . ?
N1 C3 1.4823(18) . ?
N1 C1 1.4835(18) . ?
N1 C5 1.4843(17) . ?
N11 C11 1.326(2) . ?
N12 C11 1.3348(18) . ?
N13 C11 1.330(2) . ?
N21 C12 1.325(2) . ?
N22 C12 1.3254(19) . ?
N23 C12 1.332(2) . ?
C2 C1 1.511(2) . ?
C3 C4 1.5205(19) . ?
C5 C6 1.523(2) . ?
C7 C8 1.5261(18) . ?
C9 C10 1.522(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Er O2 137.22(4) . . ?
O4 Er O1 88.17(4) . . ?
O2 Er O1 101.99(4) . . ?
O4 Er O3 98.30(4) . . ?
O2 Er O3 85.28(4) . . ?
O1 Er O3 161.17(4) . . ?
O4 Er OW10 145.45(4) . . ?
O2 Er OW10 76.94(4) . . ?
O1 Er OW10 76.98(4) . . ?
O3 Er OW10 88.00(4) . . ?
O4 Er OW11 75.20(4) . . ?
O2 Er OW11 146.40(4) . . ?
O1 Er OW11 84.55(4) . . ?
O3 Er OW11 80.10(4) . . ?
OW10 Er OW11 72.50(4) . . ?
O4 Er N1 78.67(4) . . ?
O2 Er N1 68.28(3) . . ?
O1 Er N1 66.41(4) . . ?
O3 Er N1 132.13(4) . . ?
OW10 Er N1 121.25(4) . . ?
OW11 Er N1 141.27(4) . . ?
O4 Er N2 69.03(4) . . ?
O2 Er N2 73.92(4) . . ?
O1 Er N2 132.53(3) . . ?
O3 Er N2 66.05(4) . . ?
OW10 Er N2 142.08(4) . . ?
OW11 Er N2 125.20(4) . . ?
N1 Er N2 68.51(4) . . ?
O13 Cl1 O14 110.28(10) . . ?
O13 Cl1 O11 110.05(8) . . ?
O14 Cl1 O11 109.12(10) . . ?
O13 Cl1 O12 109.33(8) . . ?
O14 Cl1 O12 108.87(9) . . ?
O11 Cl1 O12 109.17(8) . . ?
C8 O3 Er 123.99(9) . . ?
C10 O4 Er 125.83(9) . . ?
C6 O2 Er 126.40(9) . . ?
C4 O1 Er 126.15(9) . . ?
C7 N2 C9 110.00(11) . . ?
C7 N2 C2 110.71(10) . . ?
C9 N2 C2 110.50(10) . . ?
C7 N2 Er 107.98(8) . . ?
C9 N2 Er 105.33(8) . . ?
C2 N2 Er 112.14(9) . . ?
C3 N1 C1 109.61(11) . . ?
C3 N1 C5 109.47(11) . . ?
C1 N1 C5 110.53(11) . . ?
C3 N1 Er 108.50(7) . . ?
C1 N1 Er 112.16(8) . . ?
C5 N1 Er 106.48(8) . . ?
N2 C2 C1 111.62(11) . . ?
N1 C1 C2 111.30(11) . . ?
N1 C3 C4 110.96(11) . . ?
O5 C4 O1 124.57(13) . . ?
O5 C4 C3 118.49(12) . . ?
O1 C4 C3 116.90(13) . . ?
N1 C5 C6 112.57(11) . . ?
O6 C6 O2 123.04(13) . . ?
O6 C6 C5 120.53(12) . . ?
O2 C6 C5 116.41(11) . . ?
N2 C7 C8 111.82(11) . . ?
O7 C8 O3 124.63(13) . . ?
O7 C8 C7 118.15(13) . . ?
O3 C8 C7 117.20(12) . . ?
N2 C9 C10 112.42(12) . . ?
O8 C10 O4 123.82(14) . . ?
O8 C10 C9 120.12(14) . . ?
O4 C10 C9 116.02(12) . . ?
N11 C11 N13 119.89(13) . . ?
N11 C11 N12 120.04(14) . . ?
N13 C11 N12 120.07(14) . . ?
N21 C12 N22 120.39(14) . . ?
N21 C12 N23 120.57(14) . . ?
N22 C12 N23 119.04(15) . . ?

_diffrn_measured_fraction_theta_max 0.718
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 941567'
