# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MG20
_database_code_depnum_ccdc_archive 'CCDC 2122186'
loop_
_audit_author_name
_audit_author_address
'Juraj Kuchar'
;Pavol Jozef Safarik University in Kosice
Slovakia
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;


#====================


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H33 Cl4 Er3 O25.47'
_chemical_formula_weight         1372.60

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.3111(6)
_cell_length_b                   17.9541(10)
_cell_length_c                   30.2138(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.760(4)
_cell_angle_gamma                90
_cell_volume                     9325.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    11624
_cell_measurement_theta_min      2.6030
_cell_measurement_theta_max      29.3530

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_F_000             5222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    5.657
_shelx_estimated_absorpt_T_min   0.392
_shelx_estimated_absorpt_T_max   0.555
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_reflns_number            23900
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9623
_reflns_number_gt                8267
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
  Diamond V4.6.4 (Klaus Brandenburg, Crystal Impact GbR, 2020)
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

H-atoms on the o-vanilinato ligand were placed in calculated positions.
The positional coordinates of the methine (=C)H hydrogen atoms were refined.
The positional coordinates of the hydroxo and aqua ligand hydrogen atoms
were refined with application of restrained O-H and H...H distances.
The chloride counterion Cl4 in the lattice is disordered with half occupancies
induced by their close positions.
The majority of lattice water molecules are disordered, some
over three positions. The disordered water molecules were refined assuming
common thermal motion. Their site occupation factors were first
refined and then fixed.
We note that in the difference map remained three peaks with heights between
1.0 and 1.85 e/A but these were situated close to the Er(III) atoms.
The hydrogen atoms of all lattice water molecules cannot be found
in the difference map and  were not located and involved in calculations.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+48.8930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9623
_refine_ls_number_parameters     613
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.075
_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_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 0.39435(2) 0.49134(2) 0.37311(2) 0.01766(6) Uani 1 1 d . . . . .
Er2 Er 0.52161(2) 0.39319(2) 0.31209(2) 0.01664(6) Uani 1 1 d . . . . .
Er3 Er 0.38832(2) 0.29637(2) 0.36782(2) 0.01834(6) Uani 1 1 d . . . . .
Cl1 Cl 0.28888(6) 0.55227(7) 0.31267(4) 0.0236(2) Uani 1 1 d . . . . .
Cl2 Cl 0.71728(6) 0.87861(7) 0.27752(4) 0.0228(2) Uani 1 1 d . . . . .
Cl3 Cl 0.57067(7) 0.37634(7) 0.48531(4) 0.0251(3) Uani 1 1 d . . . . .
Cl4A Cl 0.5292(2) 0.87535(18) 0.42571(10) 0.0503(8) Uani 0.5 1 d . . P A 1
O31 O 0.4499(5) 0.9000(5) 0.3261(3) 0.038(2) Uani 0.5 1 d . . P B 1
O32A O 0.3567(9) 0.8863(8) 0.4480(6) 0.076(3) Uani 0.37 1 d . . P C 1
Cl4B Cl 0.4709(2) 0.89781(17) 0.35479(14) 0.0458(8) Uani 0.5 1 d . . P D 2
O32B O 0.4216(9) 0.8731(8) 0.4497(5) 0.076(3) Uani 0.39 1 d . . P E 2
O32C O 0.381(2) 0.8919(19) 0.4918(13) 0.076(3) Uani 0.16 1 d . . P F 3
O1 O 0.3974(2) 0.16727(19) 0.36667(12) 0.0296(8) Uani 1 1 d . . . . .
O2 O 0.48730(18) 0.27168(18) 0.32624(11) 0.0220(7) Uani 1 1 d . . . . .
O3 O 0.59260(19) 0.2942(2) 0.27422(12) 0.0290(8) Uani 1 1 d . . . . .
O4 O 0.59929(18) 0.46798(19) 0.27462(12) 0.0259(8) Uani 1 1 d . . . . .
O5 O 0.49759(17) 0.51294(17) 0.33364(11) 0.0203(7) Uani 1 1 d . . . . .
O6 O 0.4422(2) 0.62335(19) 0.37545(12) 0.0278(8) Uani 1 1 d . . . . .
O7 O 0.30583(19) 0.5451(2) 0.41648(12) 0.0289(8) Uani 1 1 d . . . . .
O8 O 0.32171(18) 0.39317(19) 0.39559(12) 0.0252(8) Uani 1 1 d . . . . .
O9 O 0.2700(2) 0.2579(2) 0.40220(13) 0.0313(8) Uani 1 1 d . . . . .
O10 O 0.38860(17) 0.39855(17) 0.31868(11) 0.0176(7) Uani 1 1 d D . . . .
H10O H 0.356(3) 0.403(3) 0.2961(11) 0.031(16) Uiso 1 1 d D . . . .
O11 O 0.48239(17) 0.38829(18) 0.38360(11) 0.0191(7) Uani 1 1 d D . . . .
H11O H 0.516(2) 0.384(3) 0.4057(12) 0.029(15) Uiso 1 1 d D . . . .
O21 O 0.3035(2) 0.2647(2) 0.30499(12) 0.0307(8) Uani 1 1 d D . . . .
H21A H 0.292(4) 0.2215(11) 0.2965(16) 0.046 Uiso 1 1 d D U . . .
H21B H 0.300(4) 0.290(2) 0.2816(10) 0.046 Uiso 1 1 d D U . . .
O22 O 0.4450(2) 0.2639(2) 0.43857(12) 0.0340(9) Uani 1 1 d D . . . .
H22A H 0.473(3) 0.287(2) 0.4584(14) 0.051 Uiso 1 1 d D U . . .
H22B H 0.444(4) 0.2199(12) 0.4477(18) 0.051 Uiso 1 1 d D U . . .
O23 O 0.4607(2) 0.5053(2) 0.44427(12) 0.0313(9) Uani 1 1 d D . . . .
H23A H 0.450(3) 0.536(2) 0.4635(12) 0.047 Uiso 1 1 d D U . . .
H23B H 0.484(3) 0.470(2) 0.4586(14) 0.047 Uiso 1 1 d D U . . .
O24 O 0.64410(18) 0.3844(2) 0.35530(12) 0.0260(8) Uani 1 1 d D . . . .
H24A H 0.6824(19) 0.403(3) 0.3444(18) 0.039 Uiso 1 1 d D U . . .
H24B H 0.662(2) 0.3452(18) 0.3680(18) 0.039 Uiso 1 1 d D U . . .
O25 O 0.46370(19) 0.3938(2) 0.23898(11) 0.0243(7) Uani 1 1 d D . . . .
H25A H 0.4163(8) 0.389(3) 0.2294(14) 0.036 Uiso 1 1 d D U . . .
H25B H 0.486(2) 0.395(3) 0.2159(9) 0.036 Uiso 1 1 d D U . . .
O33 O 0.3089(4) 0.7543(4) 0.4742(2) 0.095(2) Uani 1 1 d . . . . .
O34 O 0.6938(3) 0.2532(3) 0.39403(19) 0.0741(16) Uani 1 1 d . . . . .
O35A O 0.4634(6) 0.1254(4) 0.4701(3) 0.087(3) Uani 0.784(12) 1 d . . P G 1
O35B O 0.413(2) 0.1441(16) 0.4922(11) 0.087(3) Uani 0.216(12) 1 d . . P G 2
O36 O 0.6000(6) 0.1390(5) 0.4252(3) 0.079(3) Uani 0.6 1 d . . P H 2
O37A O 0.6585(16) -0.0035(15) 0.4309(9) 0.098(4) Uani 0.3 1 d . . P I 1
O37B O 0.6186(9) -0.0096(9) 0.4087(5) 0.098(4) Uani 0.5 1 d . . P J 2
O37C O 0.585(2) 0.035(2) 0.4219(12) 0.098(4) Uani 0.2 1 d . . P K 3
O38A O 0.3562(11) 0.0212(8) 0.4370(7) 0.074(5) Uani 0.4 1 d . . P L 1
O38B O 0.3854(15) -0.0043(11) 0.4263(10) 0.074(5) Uani 0.3 1 d . . P M 2
O40A O 0.7829(8) 0.3935(8) 0.1164(5) 0.0648(19) Uani 0.353(7) 1 d . . P N 1
O40B O 0.7148(4) 0.3518(5) 0.1540(3) 0.0648(19) Uani 0.647(7) 1 d . . P N 2
O41A O 0.2484(5) 0.0050(5) 0.3605(3) 0.067(2) Uani 0.622(7) 1 d . . P O 1
O41B O 0.3001(8) -0.0363(8) 0.3223(5) 0.067(2) Uani 0.378(7) 1 d . . P O 2
O42A O 0.280(3) 0.007(3) 0.486(2) 0.122(6) Uiso 0.15 1 d . . P P 1
O42B O 0.3031(16) 0.0642(16) 0.5152(10) 0.122(6) Uiso 0.3 1 d . . P Q 2
O42C O 0.3432(17) 0.0280(16) 0.4944(10) 0.122(6) Uiso 0.3 1 d . . P R 3
C1 C 0.4368(3) 0.1214(3) 0.34886(18) 0.0295(12) Uani 1 1 d . . . . .
H1 H 0.427(3) 0.070(3) 0.358(2) 0.039(16) Uiso 1 1 d . . . . .
C2 C 0.4955(3) 0.1371(3) 0.32078(16) 0.0232(10) Uani 1 1 d . . . . .
C3 C 0.5329(3) 0.0757(3) 0.30337(17) 0.0287(11) Uani 1 1 d . . . . .
H3 H 0.518525 0.026573 0.310760 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5892(3) 0.0860(3) 0.27612(18) 0.0283(12) Uani 1 1 d . . . . .
H4 H 0.614002 0.044225 0.264603 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6104(3) 0.1582(3) 0.26512(17) 0.0279(11) Uani 1 1 d . . . . .
H5 H 0.649137 0.165394 0.245722 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5755(3) 0.2188(3) 0.28225(16) 0.0222(10) Uani 1 1 d . . . . .
C7 C 0.5174(2) 0.2101(2) 0.31028(15) 0.0168(9) Uani 1 1 d . . . . .
C8 C 0.6565(3) 0.3067(3) 0.2498(2) 0.0456(16) Uani 1 1 d . . . . .
H8A H 0.663839 0.360369 0.246098 0.068 Uiso 1 1 calc R U . . .
H8B H 0.646279 0.283132 0.220436 0.068 Uiso 1 1 calc R U . . .
H8C H 0.703696 0.285195 0.265983 0.068 Uiso 1 1 calc R U . . .
C9 C 0.6185(3) 0.5340(3) 0.27574(18) 0.0274(11) Uani 1 1 d . . . . .
H9 H 0.656(3) 0.550(3) 0.2557(17) 0.020(13) Uiso 1 1 d . . . . .
C10 C 0.5879(3) 0.5921(3) 0.30101(17) 0.0235(11) Uani 1 1 d . . . . .
C11 C 0.6171(3) 0.6650(3) 0.29627(19) 0.0336(13) Uani 1 1 d . . . . .
H11 H 0.656326 0.673477 0.277322 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5894(4) 0.7229(3) 0.3186(2) 0.0394(14) Uani 1 1 d . . . . .
H12 H 0.610365 0.771303 0.315713 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5310(3) 0.7122(3) 0.34558(18) 0.0307(12) Uani 1 1 d . . . . .
H13 H 0.511476 0.752967 0.360901 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5016(3) 0.6415(3) 0.34991(17) 0.0237(11) Uani 1 1 d . . . . .
C15 C 0.5292(3) 0.5799(3) 0.32768(16) 0.0200(10) Uani 1 1 d . . . . .
C16 C 0.4046(4) 0.6852(3) 0.3941(2) 0.0417(15) Uani 1 1 d . . . . .
H16A H 0.441925 0.711109 0.415652 0.062 Uiso 1 1 calc R U . . .
H16B H 0.360997 0.667098 0.409048 0.062 Uiso 1 1 calc R U . . .
H16C H 0.385097 0.719720 0.370180 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2498(3) 0.5223(3) 0.43394(17) 0.0279(12) Uani 1 1 d . . . . .
H17 H 0.229(3) 0.565(3) 0.4501(18) 0.028(14) Uiso 1 1 d . . . . .
C18 C 0.2231(3) 0.4464(3) 0.43597(16) 0.0249(11) Uani 1 1 d . . . . .
C19 C 0.1582(3) 0.4326(3) 0.45871(19) 0.0345(13) Uani 1 1 d . . . . .
H19 H 0.133019 0.473156 0.471290 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1309(3) 0.3626(4) 0.4630(2) 0.0426(15) Uani 1 1 d . . . . .
H20 H 0.086876 0.354815 0.478505 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1664(3) 0.3017(3) 0.44501(18) 0.0326(12) Uani 1 1 d . . . . .
H21 H 0.147343 0.252714 0.448388 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2298(3) 0.3140(3) 0.42221(17) 0.0256(11) Uani 1 1 d . . . . .
C23 C 0.2598(3) 0.3860(3) 0.41734(16) 0.0236(11) Uani 1 1 d . . . . .
C24 C 0.2412(4) 0.1828(3) 0.4063(2) 0.0468(16) Uani 1 1 d . . . . .
H24D H 0.247719 0.168016 0.437710 0.070 Uiso 1 1 calc R U . . .
H24E H 0.270488 0.148662 0.389191 0.070 Uiso 1 1 calc R U . . .
H24F H 0.185952 0.180910 0.394663 0.070 Uiso 1 1 calc R U . . .


_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 O5 2.295(3) . ?
Er1 O8 2.313(3) . ?
Er1 O23 2.329(3) . ?
Er1 O10 2.335(3) . ?
Er1 O7 2.338(3) . ?
Er1 O11 2.394(3) . ?
Er1 O6 2.509(3) . ?
Er1 Cl1 2.6608(11) . ?
Er1 Er3 3.5052(4) . ?
Er1 Er2 3.5091(3) . ?
Er2 O4 2.292(3) . ?
Er2 O5 2.298(3) . ?
Er2 O2 2.314(3) . ?
Er2 O25 2.316(3) . ?
Er2 O10 2.336(3) . ?
Er2 O11 2.341(3) . ?
Er2 O24 2.361(3) . ?
Er2 O3 2.511(3) . ?
Er2 Er3 3.4779(3) . ?
Er3 O2 2.284(3) . ?
Er3 O8 2.298(3) . ?
Er3 O22 2.319(3) . ?
Er3 O1 2.324(3) . ?
Er3 O11 2.328(3) . ?
Er3 O21 2.330(3) . ?
Er3 O10 2.361(3) . ?
Er3 O9 2.501(4) . ?
O1 C1 1.232(6) . ?
O2 C7 1.336(5) . ?
O3 C6 1.414(6) . ?
O3 C8 1.419(6) . ?
O4 C9 1.230(6) . ?
O5 C15 1.343(5) . ?
O6 C14 1.395(6) . ?
O6 C16 1.436(6) . ?
O7 C17 1.228(6) . ?
O8 C23 1.328(6) . ?
O9 C22 1.401(6) . ?
O9 C24 1.447(7) . ?
O42A O42A 1.42(11) 2_556 ?
C1 C2 1.427(7) . ?
C2 C3 1.410(7) . ?
C2 C7 1.411(7) . ?
C3 C4 1.361(7) . ?
C4 C5 1.398(8) . ?
C5 C6 1.375(7) . ?
C6 C7 1.398(7) . ?
C9 C10 1.430(7) . ?
C10 C15 1.386(7) . ?
C10 C11 1.417(7) . ?
C11 C12 1.356(8) . ?
C12 C13 1.385(8) . ?
C13 C14 1.380(7) . ?
C14 C15 1.405(7) . ?
C17 C18 1.442(8) . ?
C18 C23 1.407(7) . ?
C18 C19 1.407(7) . ?
C19 C20 1.355(9) . ?
C20 C21 1.396(8) . ?
C21 C22 1.380(7) . ?
C22 C23 1.408(7) . ?

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
O5 Er1 O8 139.88(11) . . ?
O5 Er1 O23 97.59(13) . . ?
O8 Er1 O23 92.10(13) . . ?
O5 Er1 O10 74.09(11) . . ?
O8 Er1 O10 71.55(12) . . ?
O23 Er1 O10 134.62(12) . . ?
O5 Er1 O7 145.40(12) . . ?
O8 Er1 O7 74.63(12) . . ?
O23 Er1 O7 73.91(12) . . ?
O10 Er1 O7 135.45(11) . . ?
O5 Er1 O11 71.15(11) . . ?
O8 Er1 O11 74.45(11) . . ?
O23 Er1 O11 73.96(12) . . ?
O10 Er1 O11 61.03(10) . . ?
O7 Er1 O11 133.90(12) . . ?
O5 Er1 O6 65.19(11) . . ?
O8 Er1 O6 154.24(12) . . ?
O23 Er1 O6 75.36(13) . . ?
O10 Er1 O6 132.88(12) . . ?
O7 Er1 O6 80.24(12) . . ?
O11 Er1 O6 121.55(11) . . ?
O5 Er1 Cl1 95.01(8) . . ?
O8 Er1 Cl1 99.33(9) . . ?
O23 Er1 Cl1 144.44(9) . . ?
O10 Er1 Cl1 80.85(8) . . ?
O7 Er1 Cl1 76.89(9) . . ?
O11 Er1 Cl1 141.56(8) . . ?
O6 Er1 Cl1 80.13(8) . . ?
O5 Er1 Er3 99.55(8) . . ?
O8 Er1 Er3 40.37(8) . . ?
O23 Er1 Er3 99.10(9) . . ?
O10 Er1 Er3 41.99(8) . . ?
O7 Er1 Er3 114.80(9) . . ?
O11 Er1 Er3 41.36(7) . . ?
O6 Er1 Er3 162.30(8) . . ?
Cl1 Er1 Er3 111.41(3) . . ?
O5 Er1 Er2 40.23(8) . . ?
O8 Er1 Er2 99.68(8) . . ?
O23 Er1 Er2 105.49(9) . . ?
O10 Er1 Er2 41.32(7) . . ?
O7 Er1 Er2 174.19(9) . . ?
O11 Er1 Er2 41.61(8) . . ?
O6 Er1 Er2 105.28(8) . . ?
Cl1 Er1 Er2 105.57(3) . . ?
Er3 Er1 Er2 59.449(6) . . ?
O4 Er2 O5 74.22(12) . . ?
O4 Er2 O2 145.29(12) . . ?
O5 Er2 O2 140.41(12) . . ?
O4 Er2 O25 74.88(12) . . ?
O5 Er2 O25 101.13(12) . . ?
O2 Er2 O25 95.12(12) . . ?
O4 Er2 O10 131.26(11) . . ?
O5 Er2 O10 74.00(11) . . ?
O2 Er2 O10 75.30(11) . . ?
O25 Er2 O10 76.16(11) . . ?
O4 Er2 O11 136.77(12) . . ?
O5 Er2 O11 72.06(11) . . ?
O2 Er2 O11 71.67(11) . . ?
O25 Er2 O11 137.76(11) . . ?
O10 Er2 O11 61.78(11) . . ?
O4 Er2 O24 76.78(12) . . ?
O5 Er2 O24 94.97(12) . . ?
O2 Er2 O24 93.91(12) . . ?
O25 Er2 O24 141.96(12) . . ?
O10 Er2 O24 141.78(12) . . ?
O11 Er2 O24 80.00(11) . . ?
O4 Er2 O3 80.94(12) . . ?
O5 Er2 O3 154.87(11) . . ?
O2 Er2 O3 64.35(11) . . ?
O25 Er2 O3 75.47(12) . . ?
O10 Er2 O3 127.45(11) . . ?
O11 Er2 O3 127.19(12) . . ?
O24 Er2 O3 75.45(12) . . ?
O4 Er2 Er3 173.41(8) . . ?
O5 Er2 Er3 100.25(8) . . ?
O2 Er2 Er3 40.54(8) . . ?
O25 Er2 Er3 103.12(8) . . ?
O10 Er2 Er3 42.50(8) . . ?
O11 Er2 Er3 41.71(8) . . ?
O24 Er2 Er3 107.62(9) . . ?
O3 Er2 Er3 104.78(8) . . ?
O4 Er2 Er1 113.98(9) . . ?
O5 Er2 Er1 40.16(8) . . ?
O2 Er2 Er1 100.70(8) . . ?
O25 Er2 Er1 105.69(8) . . ?
O10 Er2 Er1 41.28(8) . . ?
O11 Er2 Er1 42.77(8) . . ?
O24 Er2 Er1 108.76(9) . . ?
O3 Er2 Er1 164.97(8) . . ?
Er3 Er2 Er1 60.219(7) . . ?
O2 Er3 O8 142.06(12) . . ?
O2 Er3 O22 101.23(13) . . ?
O8 Er3 O22 91.71(14) . . ?
O2 Er3 O1 75.04(12) . . ?
O8 Er3 O1 142.89(12) . . ?
O22 Er3 O1 74.98(13) . . ?
O2 Er3 O11 72.44(11) . . ?
O8 Er3 O11 76.00(11) . . ?
O22 Er3 O11 77.28(12) . . ?
O1 Er3 O11 131.55(12) . . ?
O2 Er3 O21 86.92(13) . . ?
O8 Er3 O21 100.75(13) . . ?
O22 Er3 O21 147.94(13) . . ?
O1 Er3 O21 77.41(13) . . ?
O11 Er3 O21 134.29(12) . . ?
O2 Er3 O10 75.38(11) . . ?
O8 Er3 O10 71.35(12) . . ?
O22 Er3 O10 138.02(12) . . ?
O1 Er3 O10 139.52(12) . . ?
O11 Er3 O10 61.62(11) . . ?
O21 Er3 O10 74.01(12) . . ?
O2 Er3 O9 151.52(12) . . ?
O8 Er3 O9 65.59(12) . . ?
O22 Er3 O9 79.98(13) . . ?
O1 Er3 O9 77.91(12) . . ?
O11 Er3 O9 134.30(12) . . ?
O21 Er3 O9 78.60(13) . . ?
O10 Er3 O9 122.58(11) . . ?
O2 Er3 Er2 41.18(8) . . ?
O8 Er3 Er2 100.88(8) . . ?
O22 Er3 Er2 109.82(10) . . ?
O1 Er3 Er2 116.20(9) . . ?
O11 Er3 Er2 42.00(8) . . ?
O21 Er3 Er2 96.77(9) . . ?
O10 Er3 Er2 41.96(7) . . ?
O9 Er3 Er2 164.12(8) . . ?
O2 Er3 Er1 101.46(8) . . ?
O8 Er3 Er1 40.68(8) . . ?
O22 Er3 Er1 101.67(10) . . ?
O1 Er3 Er1 174.35(9) . . ?
O11 Er3 Er1 42.81(8) . . ?
O21 Er3 Er1 107.04(9) . . ?
O10 Er3 Er1 41.43(8) . . ?
O9 Er3 Er1 106.18(8) . . ?
Er2 Er3 Er1 60.332(6) . . ?
C1 O1 Er3 135.6(4) . . ?
C7 O2 Er3 135.1(3) . . ?
C7 O2 Er2 126.5(3) . . ?
Er3 O2 Er2 98.29(12) . . ?
C6 O3 C8 115.6(4) . . ?
C6 O3 Er2 118.4(3) . . ?
C8 O3 Er2 125.4(3) . . ?
C9 O4 Er2 136.3(4) . . ?
C15 O5 Er1 125.2(3) . . ?
C15 O5 Er2 135.2(3) . . ?
Er1 O5 Er2 99.61(11) . . ?
C14 O6 C16 115.7(4) . . ?
C14 O6 Er1 117.8(3) . . ?
C16 O6 Er1 125.3(3) . . ?
C17 O7 Er1 135.0(4) . . ?
C23 O8 Er3 125.2(3) . . ?
C23 O8 Er1 135.8(3) . . ?
Er3 O8 Er1 98.95(12) . . ?
C22 O9 C24 116.1(4) . . ?
C22 O9 Er3 116.9(3) . . ?
C24 O9 Er3 126.9(3) . . ?
Er1 O10 Er2 97.40(11) . . ?
Er1 O10 Er3 96.58(12) . . ?
Er2 O10 Er3 95.54(11) . . ?
Er3 O11 Er2 96.29(12) . . ?
Er3 O11 Er1 95.83(11) . . ?
Er2 O11 Er1 95.62(12) . . ?
O1 C1 C2 126.7(5) . . ?
C3 C2 C7 119.7(5) . . ?
C3 C2 C1 117.3(5) . . ?
C7 C2 C1 123.0(5) . . ?
C4 C3 C2 120.8(5) . . ?
C3 C4 C5 119.8(5) . . ?
C6 C5 C4 120.3(5) . . ?
C5 C6 C7 121.3(5) . . ?
C5 C6 O3 125.7(5) . . ?
C7 C6 O3 113.0(4) . . ?
O2 C7 C6 117.7(4) . . ?
O2 C7 C2 124.2(4) . . ?
C6 C7 C2 118.1(4) . . ?
O4 C9 C10 127.0(5) . . ?
C15 C10 C11 119.9(5) . . ?
C15 C10 C9 122.5(5) . . ?
C11 C10 C9 117.5(5) . . ?
C12 C11 C10 120.4(5) . . ?
C11 C12 C13 120.8(5) . . ?
C14 C13 C12 119.1(5) . . ?
C13 C14 O6 124.9(5) . . ?
C13 C14 C15 121.8(5) . . ?
O6 C14 C15 113.3(4) . . ?
O5 C15 C10 123.9(4) . . ?
O5 C15 C14 118.2(4) . . ?
C10 C15 C14 117.9(4) . . ?
O7 C17 C18 127.2(5) . . ?
C23 C18 C19 118.9(5) . . ?
C23 C18 C17 123.4(5) . . ?
C19 C18 C17 117.7(5) . . ?
C20 C19 C18 121.2(5) . . ?
C19 C20 C21 120.9(5) . . ?
C22 C21 C20 118.9(5) . . ?
C21 C22 O9 124.4(5) . . ?
C21 C22 C23 121.5(5) . . ?
O9 C22 C23 114.1(4) . . ?
O8 C23 C18 123.5(5) . . ?
O8 C23 C22 118.0(5) . . ?
C18 C23 C22 118.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er3 O1 C1 C2 0.6(9) . . . . ?
O1 C1 C2 C3 -179.1(5) . . . . ?
O1 C1 C2 C7 1.2(8) . . . . ?
C7 C2 C3 C4 -0.7(7) . . . . ?
C1 C2 C3 C4 179.6(5) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C4 C5 C6 O3 179.0(4) . . . . ?
C8 O3 C6 C5 -6.3(7) . . . . ?
Er2 O3 C6 C5 -178.2(4) . . . . ?
C8 O3 C6 C7 173.7(5) . . . . ?
Er2 O3 C6 C7 1.8(5) . . . . ?
Er3 O2 C7 C6 174.6(3) . . . . ?
Er2 O2 C7 C6 0.1(5) . . . . ?
Er3 O2 C7 C2 -7.0(7) . . . . ?
Er2 O2 C7 C2 178.5(3) . . . . ?
C5 C6 C7 O2 178.8(4) . . . . ?
O3 C6 C7 O2 -1.3(6) . . . . ?
C5 C6 C7 C2 0.3(7) . . . . ?
O3 C6 C7 C2 -179.8(4) . . . . ?
C3 C2 C7 O2 -177.8(4) . . . . ?
C1 C2 C7 O2 1.9(7) . . . . ?
C3 C2 C7 C6 0.6(7) . . . . ?
C1 C2 C7 C6 -179.7(5) . . . . ?
Er2 O4 C9 C10 -7.6(8) . . . . ?
O4 C9 C10 C15 -1.4(8) . . . . ?
O4 C9 C10 C11 -178.2(5) . . . . ?
C15 C10 C11 C12 1.8(8) . . . . ?
C9 C10 C11 C12 178.6(5) . . . . ?
C10 C11 C12 C13 -1.5(9) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 O6 -179.1(5) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C16 O6 C14 C13 7.2(7) . . . . ?
Er1 O6 C14 C13 176.0(4) . . . . ?
C16 O6 C14 C15 -171.9(4) . . . . ?
Er1 O6 C14 C15 -3.1(5) . . . . ?
Er1 O5 C15 C10 -175.2(3) . . . . ?
Er2 O5 C15 C10 5.1(7) . . . . ?
Er1 O5 C15 C14 5.2(6) . . . . ?
Er2 O5 C15 C14 -174.6(3) . . . . ?
C11 C10 C15 O5 179.2(4) . . . . ?
C9 C10 C15 O5 2.5(7) . . . . ?
C11 C10 C15 C14 -1.1(7) . . . . ?
C9 C10 C15 C14 -177.8(4) . . . . ?
C13 C14 C15 O5 180.0(4) . . . . ?
O6 C14 C15 O5 -0.9(6) . . . . ?
C13 C14 C15 C10 0.3(7) . . . . ?
O6 C14 C15 C10 179.4(4) . . . . ?
Er1 O7 C17 C18 6.0(8) . . . . ?
O7 C17 C18 C23 0.0(8) . . . . ?
O7 C17 C18 C19 178.5(5) . . . . ?
C23 C18 C19 C20 0.2(8) . . . . ?
C17 C18 C19 C20 -178.4(5) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
C19 C20 C21 C22 -0.6(9) . . . . ?
C20 C21 C22 O9 -179.2(5) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C24 O9 C22 C21 0.2(7) . . . . ?
Er3 O9 C22 C21 -175.9(4) . . . . ?
C24 O9 C22 C23 -179.9(5) . . . . ?
Er3 O9 C22 C23 4.0(5) . . . . ?
Er3 O8 C23 C18 176.4(3) . . . . ?
Er1 O8 C23 C18 -4.3(7) . . . . ?
Er3 O8 C23 C22 -3.1(6) . . . . ?
Er1 O8 C23 C22 176.3(3) . . . . ?
C19 C18 C23 O8 -179.4(4) . . . . ?
C17 C18 C23 O8 -0.9(7) . . . . ?
C19 C18 C23 C22 0.0(7) . . . . ?
C17 C18 C23 C22 178.5(5) . . . . ?
C21 C22 C23 O8 178.9(5) . . . . ?
O9 C22 C23 O8 -1.0(6) . . . . ?
C21 C22 C23 C18 -0.6(7) . . . . ?
O9 C22 C23 C18 179.5(4) . . . . ?

_refine_diff_density_max         1.854
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.135

