# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1525133'
_audit_update_record             
;
2017-01-01 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H16 Er3 O19'
_chemical_formula_weight         1146.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.2846(2)
_cell_length_b                   10.2846(2)
_cell_length_c                   20.0277(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1834.58(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2169
_cell_measurement_theta_min      3.789
_cell_measurement_theta_max      65.325

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    12.903
_shelx_estimated_absorpt_T_min   0.095
_shelx_estimated_absorpt_T_max   0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4248
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.415
_diffrn_reflns_theta_max         73.031
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1260
_reflns_number_gt                1115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+51.2776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1260
_refine_ls_number_parameters     71
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.2205
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.74683(11) 0.58530(11) 0.7500 0.0222(4) Uani 1 2 d S T P . .
O1 O 0.5426(13) 0.4961(17) 0.6811(5) 0.052(3) Uani 1 1 d . . . . .
O2 O 0.4379(14) 0.2625(14) 0.6454(6) 0.052(3) Uani 1 1 d . . . . .
O4 O 0.734(5) 0.792(5) 0.7500 0.151(14) Uiso 1 2 d S . P . .
O5 O 0.9916(18) 0.7729(19) 0.7500 0.056(5) Uani 1 2 d S T P . .
C1 C 0.4898(15) 0.3964(18) 0.6354(7) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.4951(15) 0.4516(16) 0.5650(6) 0.028(3) Uani 1 1 d . . . . .
C3 C 0.4513(19) 0.3507(17) 0.5132(7) 0.036(3) Uani 1 1 d . . . . .
H3A H 0.4168 0.2477 0.5219 0.043 Uiso 1 1 calc R U . . .
C4 C 0.458(2) 0.3997(18) 0.4481(7) 0.039(4) Uani 1 1 d . . . . .
H4A H 0.4292 0.3302 0.4123 0.046 Uiso 1 1 calc R U . . .
O3 O 0.6667 0.3333 0.7500 0.000(3) Uiso 1 6 d S . P . .


_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 O4 2.20(4) . ?
Er1 O5 2.281(15) . ?
Er1 O1 2.287(11) 10_557 ?
Er1 O1 2.287(11) . ?
Er1 O3 2.2931(10) . ?
Er1 O2 2.297(11) 8_667 ?
Er1 O2 2.297(11) 5_665 ?
O1 C1 1.28(2) . ?
O2 C1 1.220(19) . ?
O2 Er1 2.297(11) 3_655 ?
C1 C2 1.510(17) . ?
C2 C3 1.37(2) . ?
C2 C4 1.38(2) 7_666 ?
C3 C4 1.388(19) . ?
C3 H3A 0.9500 . ?
C4 C2 1.38(2) 7_666 ?
C4 H4A 0.9500 . ?
O3 Er1 2.2931(10) 8_667 ?
O3 Er1 2.2931(10) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Er1 O5 76.0(12) . . ?
O4 Er1 O1 84.2(9) . 10_557 ?
O5 Er1 O1 138.0(4) . 10_557 ?
O4 Er1 O1 84.2(9) . . ?
O5 Er1 O1 138.0(4) . . ?
O1 Er1 O1 74.2(5) 10_557 . ?
O4 Er1 O3 158.8(11) . . ?
O5 Er1 O3 125.2(5) . . ?
O1 Er1 O3 78.9(4) 10_557 . ?
O1 Er1 O3 78.9(4) . . ?
O4 Er1 O2 107.1(5) . 8_667 ?
O5 Er1 O2 78.1(4) . 8_667 ?
O1 Er1 O2 72.9(4) 10_557 8_667 ?
O1 Er1 O2 143.7(5) . 8_667 ?
O3 Er1 O2 80.2(3) . 8_667 ?
O4 Er1 O2 107.1(5) . 5_665 ?
O5 Er1 O2 78.1(4) . 5_665 ?
O1 Er1 O2 143.7(5) 10_557 5_665 ?
O1 Er1 O2 72.9(4) . 5_665 ?
O3 Er1 O2 80.2(3) . 5_665 ?
O2 Er1 O2 131.6(7) 8_667 5_665 ?
C1 O1 Er1 133.8(9) . . ?
C1 O2 Er1 123.3(11) . 3_655 ?
O2 C1 O1 124.0(13) . . ?
O2 C1 C2 119.4(14) . . ?
O1 C1 C2 116.5(13) . . ?
C3 C2 C4 119.6(12) . 7_666 ?
C3 C2 C1 119.0(13) . . ?
C4 C2 C1 121.4(13) 7_666 . ?
C2 C3 C4 119.8(14) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C2 C4 C3 120.6(14) 7_666 . ?
C2 C4 H4A 119.7 7_666 . ?
C3 C4 H4A 119.7 . . ?
Er1 O3 Er1 120.0 8_667 3_655 ?
Er1 O3 Er1 119.999(1) 8_667 . ?
Er1 O3 Er1 120.0 3_655 . ?

_refine_diff_density_max         5.007
_refine_diff_density_min         -2.079
_refine_diff_density_rms         0.374



# start Validation Reply Form
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O4     ..  O5      ..       2.03 Ang.  
RESPONSE: O4 is disorder.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1525134'
_audit_update_record             
;
2017-01-01 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H22 Er3 O19'
_chemical_formula_weight         1296.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.3534(3)
_cell_length_b                   10.3534(3)
_cell_length_c                   24.6485(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2288.16(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8164
_cell_measurement_theta_min      2.932
_cell_measurement_theta_max      28.224

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             1222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    10.436
_shelx_estimated_absorpt_T_min   0.110
_shelx_estimated_absorpt_T_max   0.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5315
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.932
_diffrn_reflns_theta_max         73.231
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1546
_reflns_number_gt                1488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+140.6023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1546
_refine_ls_number_parameters     105
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.1129
_refine_ls_wR_factor_ref         0.2653
_refine_ls_wR_factor_gt          0.2642
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.17472(15) 0.41632(14) 0.2500 0.0333(5) Uani 1 2 d S T P . .
O1 O 0.279(2) 0.441(2) 0.3347(9) 0.094(6) Uani 1 1 d . U . . .
O2 O 0.511(2) 0.561(2) 0.3067(8) 0.088(6) Uani 1 1 d . U . . .
O3 O 0.3333 0.6667 0.2500 0.008(4) Uani 1 6 d S T P . .
C1 C 0.408(2) 0.501(2) 0.3427(9) 0.052(5) Uani 1 1 d . U . . .
C2 C 0.367(2) 0.4662(19) 0.4415(7) 0.036(4) Uani 1 1 d . U . . .
H2 H 0.2643 0.4337 0.4359 0.043 Uiso 1 1 calc R U . . .
C3 C 0.457(3) 0.502(2) 0.4005(8) 0.050(5) Uani 1 1 d . . . . .
C4 C 0.616(3) 0.556(2) 0.4080(9) 0.060(6) Uani 1 1 d . . . . .
H4 H 0.6823 0.5875 0.3780 0.072 Uiso 1 1 calc R U . . .
C5 C 0.667(2) 0.559(2) 0.4600(7) 0.048(5) Uani 1 1 d . . . . .
H5 H 0.7688 0.5861 0.4655 0.057 Uiso 1 1 calc R U . . .
C6 C 0.575(2) 0.524(2) 0.5034(8) 0.046(4) Uani 1 1 d . . . . .
O4 O -0.052(4) 0.231(4) 0.2236(13) 0.078(9) Uani 0.5 1 d . U P . .
O5 O -0.236(3) 0.002(4) 0.2500 0.101(9) Uani 1 2 d S TU P . .
C7 C -0.132(5) 0.103(5) 0.2269(17) 0.055(10) Uani 0.5 1 d . U P . .


_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 O4 2.26(3) . ?
Er1 O4 2.26(3) 10_556 ?
Er1 O5 2.27(3) 8_556 ?
Er1 O3 2.2712(13) . ?
Er1 O2 2.27(2) 8_566 ?
Er1 O2 2.27(2) 5_565 ?
Er1 O1 2.31(2) . ?
Er1 O1 2.31(2) 10_556 ?
Er1 Er1 3.934(2) 3_665 ?
Er1 Er1 3.934(2) 8_566 ?
O1 C1 1.17(3) . ?
O2 C1 1.28(3) . ?
O2 Er1 2.27(2) 3_665 ?
O3 Er1 2.2712(13) 8_566 ?
O3 Er1 2.2712(13) 3_665 ?
C1 C3 1.51(3) . ?
C2 C3 1.30(3) . ?
C2 C6 1.47(3) 7_666 ?
C2 H2 0.9500 . ?
C3 C4 1.46(3) . ?
C4 C5 1.38(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.36(3) . ?
C5 H5 0.9500 . ?
C6 C6 1.39(4) 7_666 ?
C6 C2 1.47(3) 7_666 ?
O4 C7 1.17(5) . ?
O4 O4 1.30(7) 10_556 ?
O4 C7 1.68(5) 10_556 ?
O5 C7 1.20(5) . ?
O5 C7 1.20(5) 10_556 ?
O5 Er1 2.27(3) 3 ?
C7 C7 1.14(8) 10_556 ?
C7 O4 1.68(5) 10_556 ?

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 Er1 O4 33.4(17) . 10_556 ?
O4 Er1 O5 84.7(13) . 8_556 ?
O4 Er1 O5 84.7(13) 10_556 8_556 ?
O4 Er1 O3 145.1(9) . . ?
O4 Er1 O3 145.1(9) 10_556 . ?
O5 Er1 O3 126.6(9) 8_556 . ?
O4 Er1 O2 65.4(10) . 8_566 ?
O4 Er1 O2 86.4(11) 10_556 8_566 ?
O5 Er1 O2 136.0(7) 8_556 8_566 ?
O3 Er1 O2 80.1(5) . 8_566 ?
O4 Er1 O2 86.4(11) . 5_565 ?
O4 Er1 O2 65.4(10) 10_556 5_565 ?
O5 Er1 O2 136.0(7) 8_556 5_565 ?
O3 Er1 O2 80.1(5) . 5_565 ?
O2 Er1 O2 75.9(10) 8_566 5_565 ?
O4 Er1 O1 125.8(10) . . ?
O4 Er1 O1 93.7(10) 10_556 . ?
O5 Er1 O1 77.3(6) 8_556 . ?
O3 Er1 O1 80.8(5) . . ?
O2 Er1 O1 146.3(7) 8_566 . ?
O2 Er1 O1 73.6(7) 5_565 . ?
O4 Er1 O1 93.7(10) . 10_556 ?
O4 Er1 O1 125.8(10) 10_556 10_556 ?
O5 Er1 O1 77.3(6) 8_556 10_556 ?
O3 Er1 O1 80.8(5) . 10_556 ?
O2 Er1 O1 73.6(7) 8_566 10_556 ?
O2 Er1 O1 146.3(7) 5_565 10_556 ?
O1 Er1 O1 129.9(11) . 10_556 ?
O4 Er1 Er1 163.3(8) . 3_665 ?
O4 Er1 Er1 163.3(8) 10_556 3_665 ?
O5 Er1 Er1 96.6(9) 8_556 3_665 ?
O3 Er1 Er1 30.0 . 3_665 ?
O2 Er1 Er1 103.6(5) 8_566 3_665 ?
O2 Er1 Er1 103.6(5) 5_565 3_665 ?
O1 Er1 Er1 70.5(6) . 3_665 ?
O1 Er1 Er1 70.5(6) 10_556 3_665 ?
O4 Er1 Er1 117.5(9) . 8_566 ?
O4 Er1 Er1 117.5(9) 10_556 8_566 ?
O5 Er1 Er1 156.6(9) 8_556 8_566 ?
O3 Er1 Er1 30.0 . 8_566 ?
O2 Er1 Er1 57.8(5) 8_566 8_566 ?
O2 Er1 Er1 57.8(5) 5_565 8_566 ?
O1 Er1 Er1 93.3(5) . 8_566 ?
O1 Er1 Er1 93.3(5) 10_556 8_566 ?
Er1 Er1 Er1 60.0 3_665 8_566 ?
C1 O1 Er1 123.8(19) . . ?
C1 O2 Er1 132.9(16) . 3_665 ?
Er1 O3 Er1 120.000(1) . 8_566 ?
Er1 O3 Er1 120.0 . 3_665 ?
Er1 O3 Er1 120.0 8_566 3_665 ?
O1 C1 O2 126(2) . . ?
O1 C1 C3 117(2) . . ?
O2 C1 C3 117(2) . . ?
C3 C2 C6 119.4(17) . 7_666 ?
C3 C2 H2 120.3 . . ?
C6 C2 H2 120.3 7_666 . ?
C2 C3 C4 121.4(18) . . ?
C2 C3 C1 123(2) . . ?
C4 C3 C1 115.8(19) . . ?
C5 C4 C3 118.3(19) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C6 C5 C4 120.8(19) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C6 121(2) . 7_666 ?
C5 C6 C2 120.1(16) . 7_666 ?
C6 C6 C2 119(2) 7_666 7_666 ?
C7 O4 O4 86(3) . 10_556 ?
C7 O4 C7 42(3) . 10_556 ?
O4 O4 C7 43.7(18) 10_556 10_556 ?
C7 O4 Er1 142(3) . . ?
O4 O4 Er1 73.3(8) 10_556 . ?
C7 O4 Er1 111(2) 10_556 . ?
C7 O5 C7 56(4) . 10_556 ?
C7 O5 Er1 148(3) . 3 ?
C7 O5 Er1 148(3) 10_556 3 ?
C7 C7 O4 94(3) 10_556 . ?
C7 C7 O5 62(2) 10_556 . ?
O4 C7 O5 147(5) . . ?
C7 C7 O4 43.7(18) 10_556 10_556 ?
O4 C7 O4 50(3) . 10_556 ?
O5 C7 O4 102(3) . 10_556 ?

_refine_diff_density_max         3.183
_refine_diff_density_min         -6.354
_refine_diff_density_rms         0.329




#End of Crystallographic Information File 
