# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx_Sam_GL275
_database_code_depnum_ccdc_archive 'CCDC 1586535'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-04-16 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         C9H6ErCl3O9,5.0(H2O)
_chemical_formula_sum            'C9 H16 Cl3 Er O14'
_chemical_formula_weight         621.83

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.2364(6)
_cell_length_b                   9.8037(9)
_cell_length_c                   11.1779(9)
_cell_angle_alpha                77.020(7)
_cell_angle_beta                 76.609(7)
_cell_angle_gamma                74.818(7)
_cell_volume                     935.68(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2763
_cell_measurement_theta_min      3.2570
_cell_measurement_theta_max      24.9956

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_F_000             602
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.981
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6092
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.264
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3289
_reflns_number_gt                2868
_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, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0606P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3289
_refine_ls_number_parameters     266
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.049
_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_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 0.23826(4) 0.83925(4) 0.31402(3) 0.01026(16) Uani 1 1 d . . . . .
O1W O 0.4118(7) 0.7298(7) 0.1588(5) 0.0170(14) Uani 1 1 d D . . . .
O2W O 0.4406(7) 0.6885(7) 0.4217(5) 0.0156(14) Uani 1 1 d D . . . .
O3W O 0.0386(6) 1.0554(6) 0.3400(5) 0.0120(13) Uani 1 1 d . U . . .
H3WA H 0.0461 1.1183 0.2715 0.018 Uiso 1 1 d R U . . .
H3WB H 0.0549 1.0961 0.3958 0.018 Uiso 1 1 d R U . . .
O2 O 0.0578(7) 0.8133(7) 0.2071(5) 0.0138(13) Uani 1 1 d . U . . .
O12 O 0.0407(7) 0.7694(6) 0.4756(5) 0.0129(13) Uani 1 1 d . . . . .
O22 O 0.4231(7) 0.9757(6) 0.2881(5) 0.0122(13) Uani 1 1 d . U . . .
C1 C -0.0861(10) 0.8871(9) 0.0466(7) 0.0114(18) Uani 1 1 d . U . . .
Cl1 Cl -0.1903(3) 0.7576(2) 0.1090(2) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.0256(10) 0.8958(10) 0.1093(7) 0.0131(19) Uani 1 1 d . . . . .
C6 C 0.1180(10) 1.0107(9) 0.0579(7) 0.0113(18) Uani 1 1 d . U . . .
O6 O 0.2234(6) 1.0058(6) 0.1167(5) 0.0122(13) Uani 1 1 d . U . . .
C11 C -0.1082(10) 0.5987(10) 0.5722(8) 0.0147(19) Uani 1 1 d . . . . .
Cl11 Cl -0.2417(2) 0.7125(2) 0.6635(2) 0.0174(5) Uani 1 1 d . . . . .
C12 C 0.0136(10) 0.6454(9) 0.4924(7) 0.0114(18) Uani 1 1 d . U . . .
C16 C 0.1284(11) 0.5418(10) 0.4123(8) 0.016(2) Uani 1 1 d . . . . .
O16 O 0.2326(6) 0.5915(6) 0.3398(5) 0.0108(13) Uani 1 1 d . . . . .
C21 C 0.5967(11) 1.0358(10) 0.3817(8) 0.016(2) Uani 1 1 d . . . . .
Cl21 Cl 0.7125(2) 1.0850(2) 0.24152(18) 0.0147(5) Uani 1 1 d . . . . .
C22 C 0.4676(10) 0.9925(9) 0.3820(8) 0.0120(18) Uani 1 1 d . . . . .
C26 C 0.3646(10) 0.9544(10) 0.5080(8) 0.0131(19) Uani 1 1 d . . . . .
O26 O 0.2428(6) 0.9205(6) 0.5021(5) 0.0100(12) Uani 1 1 d . U . . .
O11W O 0.4432(7) 1.1893(7) 0.0719(6) 0.0204(15) Uani 1 1 d D . . . .
O12W O 0.0441(4) 0.6402(8) 0.8291(5) 0.0300(17) Uani 1 1 d G . . . .
H12A H 0.1232 0.5686 0.8282 0.045 Uiso 1 1 d G U . . .
H12B H -0.0304 0.6036 0.8763 0.045 Uiso 1 1 d G U . . .
O13W O 0.3459(5) 0.5559(7) 0.6636(4) 0.0248(16) Uani 1 1 d G . . . .
H13A H 0.2794 0.5120 0.7150 0.037 Uiso 1 1 d G U . . .
H13B H 0.3830 0.5921 0.7111 0.037 Uiso 1 1 d G U . . .
O14W O 0.4645(5) 0.5585(7) 0.8703(5) 0.0249(16) Uani 1 1 d G . . . .
H14A H 0.4020 0.6123 0.8223 0.037 Uiso 1 1 d G U . . .
H14B H 0.5081 0.6180 0.8884 0.037 Uiso 1 1 d G U . . .
O15W O 0.1802(9) 0.5521(9) 0.0485(7) 0.0329(18) Uani 1 1 d D . . . .
H1WA H 0.448(12) 0.640(2) 0.159(8) 0.049 Uiso 1 1 d D U . . .
H1WB H 0.442(12) 0.777(8) 0.087(4) 0.049 Uiso 1 1 d D U . . .
H2WA H 0.505(10) 0.620(7) 0.390(7) 0.049 Uiso 1 1 d D U . . .
H2WB H 0.408(11) 0.658(10) 0.499(3) 0.049 Uiso 1 1 d D U . . .
H11A H 0.367(8) 1.156(11) 0.068(9) 0.049 Uiso 1 1 d D U . . .
H11B H 0.482(10) 1.141(10) 0.136(7) 0.049 Uiso 1 1 d D U . . .
H15A H 0.147(10) 0.609(10) 0.102(8) 0.049 Uiso 1 1 d D U . . .
H15B H 0.271(5) 0.505(11) 0.056(10) 0.049 Uiso 1 1 d D 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 O1W 2.319(6) . ?
Er1 O2 2.356(5) . ?
Er1 O22 2.363(6) . ?
Er1 O12 2.374(6) . ?
Er1 O16 2.394(6) . ?
Er1 O26 2.422(5) . ?
Er1 O2W 2.433(6) . ?
Er1 O6 2.440(6) . ?
Er1 O3W 2.441(6) . ?
O1W H1WA 0.859(10) . ?
O1W H1WB 0.860(10) . ?
O2W H2WA 0.860(10) . ?
O2W H2WB 0.859(10) . ?
O3W H3WA 0.8703 . ?
O3W H3WB 0.8703 . ?
O2 C2 1.251(10) . ?
O12 C12 1.269(10) . ?
O22 C22 1.269(9) . ?
C1 C6 1.391(11) 2_575 ?
C1 C2 1.404(11) . ?
C1 Cl1 1.719(9) . ?
C2 C6 1.521(12) . ?
C6 O6 1.280(9) . ?
C6 C1 1.391(11) 2_575 ?
C11 C12 1.376(12) . ?
C11 C16 1.406(13) 2_566 ?
C11 Cl11 1.736(9) . ?
C12 C16 1.537(12) . ?
C16 O16 1.235(10) . ?
C16 C11 1.406(13) 2_566 ?
C21 C22 1.365(12) . ?
C21 C26 1.391(11) 2_676 ?
C21 Cl21 1.728(9) . ?
C22 C26 1.536(12) . ?
C26 O26 1.272(10) . ?
C26 C21 1.391(11) 2_676 ?
O11W H11A 0.860(10) . ?
O11W H11B 0.858(10) . ?
O12W H12A 0.8700 . ?
O12W H12B 0.8700 . ?
O13W H13A 0.8700 . ?
O13W H13B 0.8700 . ?
O14W H14A 0.8699 . ?
O14W H14B 0.8700 . ?
O15W H15A 0.860(10) . ?
O15W H15B 0.858(10) . ?

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
O1W Er1 O2 83.2(2) . . ?
O1W Er1 O22 83.3(2) . . ?
O2 Er1 O22 139.62(19) . . ?
O1W Er1 O12 134.6(2) . . ?
O2 Er1 O12 75.87(19) . . ?
O22 Er1 O12 136.63(19) . . ?
O1W Er1 O16 68.6(2) . . ?
O2 Er1 O16 69.65(19) . . ?
O22 Er1 O16 137.4(2) . . ?
O12 Er1 O16 66.4(2) . . ?
O1W Er1 O26 137.9(2) . . ?
O2 Er1 O26 138.8(2) . . ?
O22 Er1 O26 66.20(19) . . ?
O12 Er1 O26 70.54(19) . . ?
O16 Er1 O26 115.39(18) . . ?
O1W Er1 O2W 76.4(2) . . ?
O2 Er1 O2W 138.7(2) . . ?
O22 Er1 O2W 73.1(2) . . ?
O12 Er1 O2W 93.6(2) . . ?
O16 Er1 O2W 69.61(19) . . ?
O26 Er1 O2W 67.62(19) . . ?
O1W Er1 O6 72.4(2) . . ?
O2 Er1 O6 66.16(19) . . ?
O22 Er1 O6 73.49(18) . . ?
O12 Er1 O6 130.11(19) . . ?
O16 Er1 O6 123.26(18) . . ?
O26 Er1 O6 121.23(19) . . ?
O2W Er1 O6 136.3(2) . . ?
O1W Er1 O3W 140.6(2) . . ?
O2 Er1 O3W 78.0(2) . . ?
O22 Er1 O3W 89.1(2) . . ?
O12 Er1 O3W 73.2(2) . . ?
O16 Er1 O3W 132.82(19) . . ?
O26 Er1 O3W 70.04(18) . . ?
O2W Er1 O3W 137.64(19) . . ?
O6 Er1 O3W 68.35(19) . . ?
Er1 O1W H1WA 128(6) . . ?
Er1 O1W H1WB 123(6) . . ?
H1WA O1W H1WB 109.0(18) . . ?
Er1 O2W H2WA 121(7) . . ?
Er1 O2W H2WB 113(7) . . ?
H2WA O2W H2WB 109.1(18) . . ?
Er1 O3W H3WA 109.3 . . ?
Er1 O3W H3WB 109.4 . . ?
H3WA O3W H3WB 104.5 . . ?
C2 O2 Er1 123.2(5) . . ?
C12 O12 Er1 120.9(5) . . ?
C22 O22 Er1 120.7(5) . . ?
C6 C1 C2 119.6(8) 2_575 . ?
C6 C1 Cl1 121.7(6) 2_575 . ?
C2 C1 Cl1 118.5(6) . . ?
O2 C2 C1 124.6(8) . . ?
O2 C2 C6 115.5(7) . . ?
C1 C2 C6 119.9(7) . . ?
O6 C6 C1 123.8(8) . 2_575 ?
O6 C6 C2 115.8(7) . . ?
C1 C6 C2 120.4(7) 2_575 . ?
C6 O6 Er1 118.6(5) . . ?
C12 C11 C16 122.7(9) . 2_566 ?
C12 C11 Cl11 120.3(7) . . ?
C16 C11 Cl11 116.9(7) 2_566 . ?
O12 C12 C11 126.1(8) . . ?
O12 C12 C16 115.1(7) . . ?
C11 C12 C16 118.7(8) . . ?
O16 C16 C11 125.9(9) . 2_566 ?
O16 C16 C12 115.6(8) . . ?
C11 C16 C12 118.5(8) 2_566 . ?
C16 O16 Er1 121.3(6) . . ?
C22 C21 C26 121.4(8) . 2_676 ?
C22 C21 Cl21 119.8(6) . . ?
C26 C21 Cl21 118.7(7) 2_676 . ?
O22 C22 C21 127.0(8) . . ?
O22 C22 C26 114.6(7) . . ?
C21 C22 C26 118.4(7) . . ?
O26 C26 C21 124.2(8) . 2_676 ?
O26 C26 C22 115.5(7) . . ?
C21 C26 C22 120.2(8) 2_676 . ?
C26 O26 Er1 117.1(5) . . ?
H11A O11W H11B 109.0(18) . . ?
H12A O12W H12B 104.5 . . ?
H13A O13W H13B 104.5 . . ?
H14A O14W H14B 104.5 . . ?
H15A O15W H15B 109.3(18) . . ?

_refine_diff_density_max         2.862
_refine_diff_density_min         -2.738
_refine_diff_density_rms         0.270


# start Validation Reply Form
_vrf_PLAT417_shelx_Sam_GL275     
;
PROBLEM: Short Inter D-H..H-D H12A ..H13A 1.74 Ang.
RESPONSE: Water molecules for which the hydrogen atoms could not be 
located were placed geometrically only to satisfy the stoichiometry. 
This results in short H - H interactions.
;
# end Validation Reply Form

_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_shelx_Sam_IP41
_database_code_depnum_ccdc_archive 'CCDC 1586538'
_audit_update_record             
;
2018-03-12 deposited with the CCDC.
2018-04-16 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         C36H42O18Er2Cl6N6
_chemical_formula_sum            'C18 H21 Cl3 Er N3 O9'
_chemical_formula_weight         697.00

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.9692(2)
_cell_length_b                   13.3452(3)
_cell_length_c                   19.2711(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.955(2)
_cell_angle_gamma                90
_cell_volume                     2544.98(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3439
_cell_measurement_theta_min      3.2269
_cell_measurement_theta_max      24.9780

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.663
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9955
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.233
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4476
_reflns_number_gt                3563
_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, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0280P)²+11.6064P] 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         4476
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_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 0.30401(3) 0.72124(2) 0.61456(2) 0.01227(11) Uani 1 1 d . . . . .
O1D O 0.1095(5) 0.7000(4) 0.5352(2) 0.0189(11) Uani 1 1 d . . . . .
O11D O 0.5448(5) 0.7155(3) 0.6176(2) 0.0162(11) Uani 1 1 d . . . . .
O21D O 0.3158(5) 0.8700(3) 0.5455(2) 0.0188(11) Uani 1 1 d . . . . .
O2 O 0.1460(5) 0.8435(3) 0.6522(2) 0.0167(11) Uani 1 1 d . . . . .
O3 O 0.4055(5) 0.8446(3) 0.6917(2) 0.0157(11) Uani 1 1 d . . . . .
O12 O 0.3456(5) 0.5472(3) 0.6004(2) 0.0155(11) Uani 1 1 d . . . . .
O13 O 0.3727(5) 0.6763(3) 0.5023(2) 0.0166(11) Uani 1 1 d . . . . .
O22 O 0.1398(5) 0.6292(3) 0.6708(2) 0.0164(11) Uani 1 1 d . . . . .
O23 O 0.3899(5) 0.6455(3) 0.7246(2) 0.0176(11) Uani 1 1 d . . . . .
C1 C 0.1136(7) 0.9981(5) 0.7084(3) 0.0169(16) Uani 1 1 d . . . . .
Cl1 Cl -0.05755(19) 1.00497(14) 0.67846(10) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.1889(7) 0.9166(5) 0.6889(3) 0.0127(14) Uani 1 1 d . . . . .
C3 C 0.3424(7) 0.9156(5) 0.7148(3) 0.0129(15) Uani 1 1 d . . . . .
C4 C 0.3990(7) 0.9876(5) 0.7606(3) 0.0140(15) Uani 1 1 d . . . . .
Cl4 Cl 0.56929(18) 0.97786(13) 0.79134(9) 0.0225(4) Uani 1 1 d . . . . .
C11 C 0.4837(7) 0.4283(5) 0.5539(3) 0.0145(15) Uani 1 1 d . . . . .
Cl11 Cl 0.4657(2) 0.33984(13) 0.61928(9) 0.0243(4) Uani 1 1 d . . . . .
C12 C 0.4192(7) 0.5193(5) 0.5556(3) 0.0150(15) Uani 1 1 d . . . . .
C13 C 0.4359(7) 0.5964(5) 0.4978(3) 0.0131(15) Uani 1 1 d . . . . .
C22 C 0.1783(7) 0.5638(5) 0.7153(3) 0.0151(15) Uani 1 1 d . . . . .
C23 C 0.3298(7) 0.5712(5) 0.7453(3) 0.0127(15) Uani 1 1 d . . . . .
C1D C 0.0566(8) 0.7431(5) 0.4820(4) 0.0221(17) Uani 1 1 d . . . . .
N1D N -0.0410(6) 0.7037(4) 0.4384(3) 0.0217(14) Uani 1 1 d . . . . .
C2D C -0.0913(8) 0.6026(5) 0.4486(4) 0.030(2) Uani 1 1 d . . . . .
H2D1 H -0.1634 0.5867 0.4110 0.044 Uiso 1 1 calc R U . . .
H2D2 H -0.0173 0.5544 0.4478 0.044 Uiso 1 1 calc R U . . .
H2D3 H -0.1268 0.5988 0.4938 0.044 Uiso 1 1 calc R U . . .
C3D C -0.0960(9) 0.7553(6) 0.3739(4) 0.042(2) Uani 1 1 d . . . . .
H3D1 H -0.1674 0.7142 0.3486 0.063 Uiso 1 1 calc R U . . .
H3D2 H -0.1336 0.8202 0.3856 0.063 Uiso 1 1 calc R U . . .
H3D3 H -0.0238 0.7659 0.3444 0.063 Uiso 1 1 calc R U . . .
C11D C 0.6272(7) 0.7294(5) 0.6723(4) 0.0201(16) Uani 1 1 d . . . . .
N11D N 0.7621(6) 0.7257(4) 0.6708(3) 0.0191(13) Uani 1 1 d . . . . .
C12D C 0.8231(8) 0.7085(7) 0.6079(4) 0.038(2) Uani 1 1 d . . . . .
H12A H 0.9217 0.7088 0.6188 0.057 Uiso 1 1 calc R U . . .
H12B H 0.7937 0.6434 0.5880 0.057 Uiso 1 1 calc R U . . .
H12C H 0.7955 0.7615 0.5739 0.057 Uiso 1 1 calc R U . . .
C13D C 0.8517(8) 0.7440(6) 0.7351(4) 0.0297(19) Uani 1 1 d . . . . .
H13A H 0.9459 0.7388 0.7256 0.045 Uiso 1 1 calc R U . . .
H13B H 0.8351 0.8112 0.7525 0.045 Uiso 1 1 calc R U . . .
H13C H 0.8344 0.6941 0.7702 0.045 Uiso 1 1 calc R U . . .
C21D C 0.3543(7) 0.8873(5) 0.4876(4) 0.0201(17) Uani 1 1 d . . . . .
N21D N 0.3458(6) 0.9779(4) 0.4582(3) 0.0208(14) Uani 1 1 d . . . . .
C22D C 0.3944(8) 0.9947(7) 0.3908(4) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.3803 1.0651 0.3773 0.056 Uiso 1 1 calc R U . . .
H22B H 0.4909 0.9789 0.3945 0.056 Uiso 1 1 calc R U . . .
H22C H 0.3445 0.9516 0.3555 0.056 Uiso 1 1 calc R U . . .
C23D C 0.2862(9) 1.0625(6) 0.4907(4) 0.039(2) Uani 1 1 d . . . . .
H23A H 0.2895 1.1219 0.4611 0.058 Uiso 1 1 calc R U . . .
H23B H 0.1919 1.0471 0.4963 0.058 Uiso 1 1 calc R U . . .
H23C H 0.3368 1.0754 0.5366 0.058 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 O1D 2.337(4) . ?
Er1 O3 2.362(4) . ?
Er1 O12 2.381(4) . ?
Er1 O11D 2.395(5) . ?
Er1 O21D 2.401(4) . ?
Er1 O22 2.407(5) . ?
Er1 O23 2.412(4) . ?
Er1 O13 2.423(4) . ?
Er1 O2 2.439(4) . ?
O1D C1D 1.237(8) . ?
O11D C11D 1.270(8) . ?
O21D C21D 1.246(8) . ?
O2 C2 1.249(8) . ?
O3 C3 1.249(8) . ?
O12 C12 1.255(8) . ?
O13 C13 1.247(8) . ?
O22 C22 1.251(8) . ?
O23 C23 1.249(8) . ?
C1 C23 1.394(9) 2_556 ?
C1 C2 1.399(9) . ?
C1 Cl1 1.736(7) . ?
C2 C3 1.552(9) . ?
C3 C4 1.379(9) . ?
C4 C22 1.389(9) 2_556 ?
C4 Cl4 1.734(7) . ?
C11 C12 1.376(9) . ?
C11 C13 1.391(9) 3_666 ?
C11 Cl11 1.752(7) . ?
C12 C13 1.540(9) . ?
C13 C11 1.391(9) 3_666 ?
C22 C4 1.389(9) 2_546 ?
C22 C23 1.554(9) . ?
C23 C1 1.394(9) 2_546 ?
C1D N1D 1.316(9) . ?
N1D C2D 1.461(9) . ?
N1D C3D 1.468(9) . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C11D N11D 1.350(9) . ?
N11D C12D 1.440(9) . ?
N11D C13D 1.456(9) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
C21D N21D 1.334(8) . ?
N21D C23D 1.452(10) . ?
N21D C22D 1.456(9) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?

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
O1D Er1 O3 139.01(16) . . ?
O1D Er1 O12 87.05(16) . . ?
O3 Er1 O12 133.23(15) . . ?
O1D Er1 O11D 139.64(15) . . ?
O3 Er1 O11D 69.82(15) . . ?
O12 Er1 O11D 77.51(16) . . ?
O1D Er1 O21D 80.23(16) . . ?
O3 Er1 O21D 74.12(15) . . ?
O12 Er1 O21D 136.24(15) . . ?
O11D Er1 O21D 85.64(16) . . ?
O1D Er1 O22 71.13(16) . . ?
O3 Er1 O22 109.59(15) . . ?
O12 Er1 O22 72.02(15) . . ?
O11D Er1 O22 134.99(15) . . ?
O21D Er1 O22 138.85(16) . . ?
O1D Er1 O23 134.64(16) . . ?
O3 Er1 O23 70.07(15) . . ?
O12 Er1 O23 69.14(15) . . ?
O11D Er1 O23 73.56(15) . . ?
O21D Er1 O23 142.96(15) . . ?
O22 Er1 O23 65.08(15) . . ?
O1D Er1 O13 71.80(16) . . ?
O3 Er1 O13 126.07(16) . . ?
O12 Er1 O13 65.40(15) . . ?
O11D Er1 O13 67.86(15) . . ?
O21D Er1 O13 70.85(15) . . ?
O22 Er1 O13 123.84(15) . . ?
O23 Er1 O13 124.96(15) . . ?
O1D Er1 O2 76.17(15) . . ?
O3 Er1 O2 65.77(15) . . ?
O12 Er1 O2 144.54(16) . . ?
O11D Er1 O2 134.08(15) . . ?
O21D Er1 O2 71.82(16) . . ?
O22 Er1 O2 73.04(15) . . ?
O23 Er1 O2 101.09(15) . . ?
O13 Er1 O2 133.95(15) . . ?
C1D O1D Er1 136.2(5) . . ?
C11D O11D Er1 124.2(4) . . ?
C21D O21D Er1 133.7(4) . . ?
C2 O2 Er1 120.1(4) . . ?
C3 O3 Er1 123.9(4) . . ?
C12 O12 Er1 119.5(4) . . ?
C13 O13 Er1 118.3(4) . . ?
C22 O22 Er1 119.7(5) . . ?
C23 O23 Er1 118.7(4) . . ?
C23 C1 C2 121.8(6) 2_556 . ?
C23 C1 Cl1 118.7(5) 2_556 . ?
C2 C1 Cl1 119.3(5) . . ?
O2 C2 C1 127.0(6) . . ?
O2 C2 C3 115.6(6) . . ?
C1 C2 C3 117.4(6) . . ?
O3 C3 C4 124.9(6) . . ?
O3 C3 C2 114.3(6) . . ?
C4 C3 C2 120.8(6) . . ?
C3 C4 C22 121.6(6) . 2_556 ?
C3 C4 Cl4 118.3(5) . . ?
C22 C4 Cl4 120.0(5) 2_556 . ?
C12 C11 C13 122.5(6) . 3_666 ?
C12 C11 Cl11 119.2(5) . . ?
C13 C11 Cl11 118.3(5) 3_666 . ?
O12 C12 C11 126.3(6) . . ?
O12 C12 C13 115.0(6) . . ?
C11 C12 C13 118.7(6) . . ?
O13 C13 C11 126.3(6) . 3_666 ?
O13 C13 C12 114.9(6) . . ?
C11 C13 C12 118.8(6) 3_666 . ?
O22 C22 C4 127.1(7) . 2_546 ?
O22 C22 C23 114.5(6) . . ?
C4 C22 C23 118.4(6) 2_546 . ?
O23 C23 C1 126.0(6) . 2_546 ?
O23 C23 C22 114.4(6) . . ?
C1 C23 C22 119.6(6) 2_546 . ?
O1D C1D N1D 123.5(7) . . ?
C1D N1D C2D 121.5(6) . . ?
C1D N1D C3D 121.7(6) . . ?
C2D N1D C3D 116.6(6) . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
O11D C11D N11D 121.5(6) . . ?
C11D N11D C12D 123.2(6) . . ?
C11D N11D C13D 119.0(6) . . ?
C12D N11D C13D 117.7(6) . . ?
N11D C12D H12A 109.5 . . ?
N11D C12D H12B 109.5 . . ?
H12A C12D H12B 109.5 . . ?
N11D C12D H12C 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
N11D C13D H13A 109.5 . . ?
N11D C13D H13B 109.5 . . ?
H13A C13D H13B 109.5 . . ?
N11D C13D H13C 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 109.5 . . ?
O21D C21D N21D 122.5(7) . . ?
C21D N21D C23D 122.0(6) . . ?
C21D N21D C22D 120.5(7) . . ?
C23D N21D C22D 117.5(6) . . ?
N21D C22D H22A 109.5 . . ?
N21D C22D H22B 109.5 . . ?
H22A C22D H22B 109.5 . . ?
N21D C22D H22C 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
N21D C23D H23A 109.5 . . ?
N21D C23D H23B 109.5 . . ?
H23A C23D H23B 109.5 . . ?
N21D C23D H23C 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?

_refine_diff_density_max         1.477
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.175


# start Validation Reply Form
_vrf_PLAT413_shelx_Sam_IP41      
;
PROBLEM: Short Inter XH3 .. XHn H12C .. H23A .. 1.86 Ang.
RESPONSE: This alert is due to the methyl groups. Short contacts
are to be expected.
;
# end Validation Reply Form

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx_Sam_CC99
_database_code_depnum_ccdc_archive 'CCDC 1586540'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-04-16 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         'C47 H33 Cl12 Er4 N6 O32 P2, H4 O2'
_chemical_formula_sum            'C47 H37 Cl12 Er4 N6 O34 P2'
_chemical_formula_weight         2386.20

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

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

_cell_length_a                   9.6764(2)
_cell_length_b                   16.2641(3)
_cell_length_c                   24.5721(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.245(2)
_cell_angle_gamma                90
_cell_volume                     3864.14(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3998
_cell_measurement_theta_min      4.0490
_cell_measurement_theta_max      24.9270

_exptl_crystal_description       Hexagonalplate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_F_000             2278
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.842
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7480
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.319
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3545
_reflns_number_gt                3281
_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 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+413.0208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3545
_refine_ls_number_parameters     444
_refine_ls_number_restraints     771
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003

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 0.43481(7) 0.5000 0.10634(3) 0.01105(14) Uani 1 2 d DS TU P . .
O1W O 0.3022(10) 0.5000 0.0243(4) 0.0136(9) Uani 1 2 d S TU P A .
O1D O 0.2545(10) 0.5000 0.1569(4) 0.0147(7) Uani 1 2 d S TU P A .
O2 O 0.5990(11) 0.5856(5) 0.0656(5) 0.0114(10) Uani 0.55 1 d D U P A 1
O3 O 0.3561(11) 0.6396(5) 0.0899(5) 0.0123(9) Uani 0.55 1 d D U P A 1
Er2 Er 0.79996(7) 0.5000 0.42801(3) 0.01169(15) Uani 1 2 d S TU P . .
O2W O 0.5598(11) 0.5000 0.4331(4) 0.0185(13) Uani 1 2 d S TU P . .
O3W O 0.7959(11) 0.5000 0.5226(4) 0.0162(17) Uani 1 2 d S TU P . .
C1 C 0.6750(12) 0.7193(6) 0.0428(7) 0.0122(8) Uani 0.45 1 d D U P A 2
Cl1 Cl 0.8472(5) 0.6856(3) 0.0352(2) 0.0226(10) Uani 0.55 1 d D U P A 1
C2 C 0.5844(11) 0.6638(6) 0.0663(6) 0.0105(9) Uani 0.55 1 d D U P A 1
C3 C 0.4413(11) 0.6944(6) 0.0809(7) 0.0119(10) Uani 0.55 1 d D U P A 1
C4 C 0.4141(11) 0.7801(6) 0.0810(6) 0.0104(11) Uani 0.55 1 d D U P A 1
Cl4 Cl 0.2526(5) 0.8141(3) 0.0977(2) 0.0224(10) Uani 0.55 1 d D U P A 1
C5 C 0.5158(11) 0.8358(6) 0.0706(6) 0.0109(10) Uani 0.55 1 d D U P A 1
C6 C 0.6562(12) 0.8048(6) 0.0513(8) 0.0118(8) Uani 0.45 1 d D U P A 2
O5 O 0.5051(13) 0.9143(6) 0.0701(5) 0.0113(17) Uani 0.55 1 d D U P A 1
O6 O 0.7465(11) 0.8601(6) 0.0462(5) 0.0084(12) Uani 0.55 1 d D U P A 1
C11 C 0.65574(5) 0.58464(12) 0.26186(5) 0.0178(8) Uani 0.5 1 d G U P A -1
C16A C 0.69154(7) 0.54305(12) 0.30978(5) 0.0117(8) Uani 0.5 1 d G U P A -1
C16B C 0.66072(9) 0.45997(12) 0.31473(7) 0.0254(8) Uani 0.5 1 d G U P A -1
C11' C 0.59412(9) 0.41849(12) 0.27175(8) 0.0172(8) Uani 0.5 1 d G U P A -1
C12B C 0.55832(8) 0.46009(13) 0.22384(7) 0.0259(8) Uani 0.5 1 d G U P A -1
C12A C 0.58913(6) 0.54317(13) 0.21889(5) 0.0137(8) Uani 0.5 1 d G U P A -1
Cl12 Cl 0.69311(11) 0.6883(2) 0.25480(9) 0.0312(12) Uani 0.5 1 d . U P A -1
O12B O 0.49429(5) 0.42083(12) 0.18230(5) 0.0161(8) Uani 0.5 1 d . U P A -1
P1D P 0.1221(4) 0.5000 0.18610(17) 0.0179(5) Uani 1 2 d S TU P . .
O11W O 0.0000 0.8714(8) 0.0000 0.040(4) Uani 1 2 d S T P . .
H11A H -0.0503 0.8348 -0.0173 0.061 Uiso 0.5 1 d R U P . .
H11B H -0.0298 0.8712 0.0330 0.061 Uiso 0.5 1 d R U P . .
O12A O 0.55243(5) 0.57763(12) 0.17295(5) 0.0127(8) Uani 0.5 1 d . U P A -1
O16A O 0.75355(12) 0.5792(3) 0.35073(10) 0.0118(8) Uani 0.5 1 d . U P A -1
O16B O 0.69403(12) 0.4213(3) 0.35927(10) 0.0176(9) Uani 0.5 1 d . U P A -1
Cl11 Cl 0.55353(11) 0.3092(2) 0.27831(9) 0.0272(11) Uani 0.5 1 d . U P A -1
O2A O 0.5803(13) 0.5863(6) 0.0561(5) 0.0123(9) Uani 0.45 1 d D U P A 2
O3A O 0.3610(12) 0.6421(6) 0.1029(6) 0.0122(8) Uani 0.45 1 d D U P A 2
C1A C 0.6807(11) 0.7202(6) 0.0537(6) 0.0094(10) Uani 0.55 1 d D U P A 1
Cl1A Cl 0.8203(5) 0.6896(3) 0.0142(2) 0.0143(9) Uani 0.45 1 d D U P A 2
C2A C 0.5739(12) 0.6645(6) 0.0619(7) 0.0119(7) Uani 0.45 1 d D U P A 2
C3A C 0.4442(12) 0.6956(6) 0.0890(7) 0.0109(8) Uani 0.45 1 d D U P A 2
C4A C 0.4228(12) 0.7813(6) 0.0947(7) 0.0137(9) Uani 0.45 1 d D U P A 2
Cl4A Cl 0.2707(6) 0.8146(4) 0.1218(3) 0.0318(11) Uani 0.45 1 d D U P A 2
C5A C 0.5197(12) 0.8370(7) 0.0793(7) 0.0110(8) Uani 0.45 1 d D U P A 2
C6A C 0.6568(11) 0.8062(6) 0.0569(6) 0.0095(10) Uani 0.55 1 d D U P A 1
O5A O 0.5123(15) 0.9154(6) 0.0831(6) 0.0110(16) Uani 0.45 1 d D U P A 2
O6A O 0.7317(13) 0.8615(8) 0.0370(6) 0.0114(11) Uani 0.45 1 d D U P A 2
N2 N -0.0036(15) 0.4571(4) 0.1517(3) 0.0203(7) Uani 0.5 1 d D U P A -1
N3 N 0.1512(7) 0.4464(5) 0.2446(3) 0.0212(6) Uani 0.5 1 d D U P A -1
N4 N 0.0681(5) 0.5912(5) 0.1987(6) 0.0200(9) Uani 0.5 1 d D U P A -1
C7 C 0.2458(8) 0.3753(5) 0.2450(5) 0.0214(7) Uani 0.5 1 d D U P A -1
H7A H 0.2775 0.3660 0.2081 0.032 Uiso 0.5 1 calc R U P A -1
H7B H 0.1972 0.3264 0.2574 0.032 Uiso 0.5 1 calc R U P A -1
H7C H 0.3256 0.3865 0.2697 0.032 Uiso 0.5 1 calc R U P A -1
C3AA C -0.0790(5) 0.6130(10) 0.2028(11) 0.040(3) Uani 0.5 1 d D U P A -1
H3AA H -0.1349 0.5627 0.2026 0.061 Uiso 0.5 1 calc R U P A -1
H3AB H -0.1080 0.6476 0.1717 0.061 Uiso 0.5 1 calc R U P A -1
H3AC H -0.0919 0.6431 0.2367 0.061 Uiso 0.5 1 calc R U P A -1
C4AA C 0.0654(8) 0.4545(8) 0.2926(3) 0.0408(15) Uani 0.5 1 d D U P A -1
H4AA H 0.1243 0.4690 0.3245 0.061 Uiso 0.5 1 calc R U P A -1
H4AB H 0.0187 0.4022 0.2992 0.061 Uiso 0.5 1 calc R U P A -1
H4AC H -0.0038 0.4977 0.2859 0.061 Uiso 0.5 1 calc R U P A -1
C2AA C -0.040(2) 0.3694(3) 0.1538(5) 0.0376(18) Uani 0.5 1 d D U P A -1
H2AA H 0.0079 0.3397 0.1254 0.056 Uiso 0.5 1 calc R U P A -1
H2AB H -0.1400 0.3630 0.1479 0.056 Uiso 0.5 1 calc R U P A -1
H2AC H -0.0116 0.3471 0.1896 0.056 Uiso 0.5 1 calc R U P A -1
C0AA C -0.039(2) 0.5000 0.1002(3) 0.0210(14) Uani 0.5 2 d DS TU P . .
H0AB H -0.0290 0.5594 0.1055 0.031 Uiso 0.25 1 calc R U P A -1
H0AC H -0.1351 0.4874 0.0888 0.031 Uiso 0.25 1 calc R U P A -1
H0AA H 0.0227 0.4816 0.0720 0.031 Uiso 0.25 1 calc R U P A -1
C8 C 0.1675(7) 0.6562(5) 0.2152(8) 0.0258(17) Uani 0.5 1 d D U P A -1
H8A H 0.1662 0.6642 0.2547 0.039 Uiso 0.5 1 calc R U P A -1
H8B H 0.1416 0.7077 0.1967 0.039 Uiso 0.5 1 calc R U P A -1
H8C H 0.2606 0.6400 0.2051 0.039 Uiso 0.5 1 calc R U P A -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 O1D 2.181(10) . ?
Er1 O12B 2.3213(16) . ?
Er1 O12A 2.3286(14) . ?
Er1 O1W 2.348(10) . ?
Er1 O2 2.365(9) 6_565 ?
Er1 O2 2.365(9) . ?
Er1 O2A 2.369(11) . ?
Er1 O2A 2.369(11) 6_565 ?
Er1 O3A 2.419(10) 6_565 ?
Er1 O3A 2.419(10) . ?
Er1 O3 2.423(9) 6_565 ?
Er1 O3 2.423(9) . ?
O1D P1D 1.493(11) . ?
O2 C2 1.281(12) . ?
O3 C3 1.241(13) . ?
Er2 O5A 2.304(14) 7_665 ?
Er2 O5A 2.304(13) 4_645 ?
Er2 O16A 2.324(3) . ?
Er2 O16B 2.325(3) . ?
Er2 O3W 2.327(10) . ?
Er2 O2W 2.332(10) . ?
Er2 O5 2.344(11) 7_665 ?
Er2 O5 2.344(11) 4_645 ?
Er2 O6 2.409(11) 7_665 ?
Er2 O6 2.409(11) 4_645 ?
Er2 O6A 2.435(13) 7_665 ?
Er2 O6A 2.435(13) 4_645 ?
C1 C2A 1.416(17) . ?
C1 C6 1.418(14) . ?
C1 Cl1A 1.669(13) . ?
Cl1 C1A 1.783(12) . ?
C2 C1A 1.353(15) . ?
C2 C3 1.528(13) . ?
C3 C4 1.417(13) . ?
C4 C5 1.369(13) . ?
C4 Cl4 1.723(11) . ?
C5 O5 1.281(13) . ?
C5 C6A 1.498(15) . ?
C6 O6A 1.238(18) . ?
C6 C5A 1.601(18) . ?
O5 Er2 2.344(11) 7_665 ?
O6 C6A 1.268(15) . ?
O6 Er2 2.409(11) 7_665 ?
C11 C16A 1.3900 . ?
C11 C12A 1.3900 . ?
C11 Cl12 1.735(4) . ?
C16A O16A 1.293(3) . ?
C16A C16B 1.3900 . ?
C16B O16B 1.292(4) . ?
C16B C11' 1.3900 . ?
C11' C12B 1.3900 . ?
C11' Cl11 1.829(4) . ?
C12B O12B 1.3356(18) . ?
C12B C12A 1.3900 . ?
C12A O12A 1.297(2) . ?
P1D N4 1.606(9) . ?
P1D N2 1.613(12) . ?
P1D N3 1.696(9) . ?
O2A C2A 1.283(13) . ?
O3A C3A 1.243(14) . ?
C1A C6A 1.419(13) . ?
C2A C3A 1.529(15) . ?
C3A C4A 1.417(13) . ?
C4A C5A 1.367(14) . ?
C4A Cl4A 1.726(12) . ?
C5A O5A 1.281(14) . ?
O5A Er2 2.304(13) 7_665 ?
O6A Er2 2.435(13) 7_665 ?
N2 C2AA 1.471(7) . ?
N2 C0AA 1.473(7) . ?
N3 C7 1.473(7) . ?
N3 C4AA 1.474(7) . ?
N4 C3AA 1.474(7) . ?
N4 C8 1.476(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1D Er1 O12B 73.8(2) . . ?
O1D Er1 O12A 88.8(2) . . ?
O12B Er1 O12A 68.69(6) . . ?
O1D Er1 O1W 93.8(4) . . ?
O12B Er1 O1W 143.20(10) . . ?
O12A Er1 O1W 147.09(5) . . ?
O1D Er1 O2 143.8(2) . 6_565 ?
O12B Er1 O2 82.2(3) . 6_565 ?
O12A Er1 O2 107.4(3) . 6_565 ?
O1W Er1 O2 89.4(3) . 6_565 ?
O1D Er1 O2 143.8(2) . . ?
O12B Er1 O2 121.2(3) . . ?
O12A Er1 O2 70.2(3) . . ?
O1W Er1 O2 89.4(3) . . ?
O2 Er1 O2 72.1(5) 6_565 . ?
O1D Er1 O2A 143.3(3) . . ?
O1W Er1 O2A 82.4(4) . . ?
O1D Er1 O2A 143.3(3) . 6_565 ?
O1W Er1 O2A 82.4(4) . 6_565 ?
O2A Er1 O2A 72.6(5) . 6_565 ?
O1D Er1 O3A 77.2(3) . 6_565 ?
O1W Er1 O3A 79.6(3) . 6_565 ?
O2A Er1 O3A 136.7(4) . 6_565 ?
O2A Er1 O3A 66.2(4) 6_565 6_565 ?
O1D Er1 O3A 77.2(3) . . ?
O1W Er1 O3A 79.6(3) . . ?
O2A Er1 O3A 66.2(4) . . ?
O2A Er1 O3A 136.7(4) 6_565 . ?
O3A Er1 O3A 145.6(6) 6_565 . ?
O1D Er1 O3 80.9(3) . 6_565 ?
O12B Er1 O3 71.4(3) . 6_565 ?
O12A Er1 O3 140.1(3) . 6_565 ?
O1W Er1 O3 72.5(3) . 6_565 ?
O2 Er1 O3 65.8(3) 6_565 6_565 ?
O2 Er1 O3 133.9(4) . 6_565 ?
O1D Er1 O3 80.9(3) . . ?
O12B Er1 O3 136.0(3) . . ?
O12A Er1 O3 75.6(3) . . ?
O1W Er1 O3 72.5(3) . . ?
O2 Er1 O3 133.9(4) 6_565 . ?
O2 Er1 O3 65.8(3) . . ?
O3 Er1 O3 139.0(5) 6_565 . ?
P1D O1D Er1 174.1(7) . . ?
C2 O2 Er1 120.1(8) . . ?
C3 O3 Er1 119.8(8) . . ?
O5A Er2 O5A 73.4(6) 7_665 4_645 ?
O16A Er2 O16B 69.27(13) . . ?
O5A Er2 O3W 99.4(4) 7_665 . ?
O5A Er2 O3W 99.4(4) 4_645 . ?
O16A Er2 O3W 143.73(12) . . ?
O16B Er2 O3W 134.56(19) . . ?
O5A Er2 O2W 143.0(3) 7_665 . ?
O5A Er2 O2W 143.0(3) 4_645 . ?
O16A Er2 O2W 83.3(2) . . ?
O16B Er2 O2W 68.1(2) . . ?
O3W Er2 O2W 83.7(4) . . ?
O16A Er2 O5 79.4(3) . 7_665 ?
O16B Er2 O5 132.3(3) . 7_665 ?
O3W Er2 O5 91.5(4) . 7_665 ?
O2W Er2 O5 143.3(3) . 7_665 ?
O16A Er2 O5 118.4(3) . 4_645 ?
O16B Er2 O5 91.1(3) . 4_645 ?
O3W Er2 O5 91.5(4) . 4_645 ?
O2W Er2 O5 143.3(3) . 4_645 ?
O5 Er2 O5 72.9(5) 7_665 4_645 ?
O16A Er2 O6 70.1(3) . 7_665 ?
O16B Er2 O6 129.0(3) . 7_665 ?
O3W Er2 O6 74.1(3) . 7_665 ?
O2W Er2 O6 77.8(2) . 7_665 ?
O5 Er2 O6 65.9(3) 7_665 7_665 ?
O5 Er2 O6 135.6(4) 4_645 7_665 ?
O16A Er2 O6 134.9(3) . 4_645 ?
O16B Er2 O6 65.8(3) . 4_645 ?
O3W Er2 O6 74.1(3) . 4_645 ?
O2W Er2 O6 77.8(2) . 4_645 ?
O5 Er2 O6 135.6(4) 7_665 4_645 ?
O5 Er2 O6 65.9(3) 4_645 4_645 ?
O6 Er2 O6 141.7(5) 7_665 4_645 ?
O5A Er2 O6A 66.4(4) 7_665 7_665 ?
O5A Er2 O6A 134.9(4) 4_645 7_665 ?
O3W Er2 O6A 68.9(3) . 7_665 ?
O2W Er2 O6A 80.9(3) . 7_665 ?
O5A Er2 O6A 134.9(4) 7_665 4_645 ?
O5A Er2 O6A 66.4(4) 4_645 4_645 ?
O3W Er2 O6A 68.9(3) . 4_645 ?
O2W Er2 O6A 80.9(3) . 4_645 ?
O6A Er2 O6A 135.4(6) 7_665 4_645 ?
C2A C1 C6 118.2(11) . . ?
C2A C1 Cl1A 124.2(9) . . ?
C6 C1 Cl1A 117.5(9) . . ?
O2 C2 C1A 126.4(10) . . ?
O2 C2 C3 115.4(9) . . ?
C1A C2 C3 118.1(9) . . ?
O3 C3 C4 125.6(10) . . ?
O3 C3 C2 115.0(9) . . ?
C4 C3 C2 119.4(9) . . ?
C5 C4 C3 121.1(9) . . ?
C5 C4 Cl4 119.8(8) . . ?
C3 C4 Cl4 119.1(8) . . ?
O5 C5 C4 127.1(10) . . ?
O5 C5 C6A 113.1(10) . . ?
C4 C5 C6A 119.8(9) . . ?
O6A C6 C1 127.5(13) . . ?
O6A C6 C5A 112.6(10) . . ?
C1 C6 C5A 119.8(10) . . ?
C5 O5 Er2 121.8(9) . 7_665 ?
C6A O6 Er2 117.6(8) . 7_665 ?
C16A C11 C12A 120.0 . . ?
C16A C11 Cl12 120.79(9) . . ?
C12A C11 Cl12 119.21(9) . . ?
O16A C16A C16B 117.9(2) . . ?
O16A C16A C11 122.1(2) . . ?
C16B C16A C11 120.0 . . ?
O16B C16B C11' 119.99(19) . . ?
O16B C16B C16A 120.01(19) . . ?
C11' C16B C16A 120.0 . . ?
C16B C11' C12B 120.0 . . ?
C16B C11' Cl11 119.97(12) . . ?
C12B C11' Cl11 120.03(12) . . ?
O12B C12B C12A 119.51(15) . . ?
O12B C12B C11' 120.49(15) . . ?
C12A C12B C11' 120.0 . . ?
O12A C12A C12B 116.34(12) . . ?
O12A C12A C11 123.66(12) . . ?
C12B C12A C11 120.0 . . ?
C12B O12B Er1 116.25(15) . . ?
O1D P1D N4 112.6(4) . . ?
O1D P1D N2 113.0(6) . . ?
N4 P1D N2 104.8(5) . . ?
O1D P1D N3 106.9(4) . . ?
N4 P1D N3 110.8(6) . . ?
N2 P1D N3 108.6(4) . . ?
C12A O12A Er1 119.14(14) . . ?
C16A O16A Er2 116.9(3) . . ?
C16B O16B Er2 115.8(3) . . ?
C2A O2A Er1 119.8(9) . . ?
C3A O3A Er1 119.1(8) . . ?
C2 C1A C6A 122.7(10) . . ?
C2 C1A Cl1 118.8(8) . . ?
C6A C1A Cl1 118.4(8) . . ?
O2A C2A C1 123.4(11) . . ?
O2A C2A C3A 114.9(10) . . ?
C1 C2A C3A 121.7(9) . . ?
O3A C3A C4A 124.3(11) . . ?
O3A C3A C2A 116.1(10) . . ?
C4A C3A C2A 119.6(10) . . ?
C5A C4A C3A 121.3(11) . . ?
C5A C4A Cl4A 120.2(9) . . ?
C3A C4A Cl4A 118.5(9) . . ?
O5A C5A C4A 126.7(12) . . ?
O5A C5A C6 114.0(11) . . ?
C4A C5A C6 119.2(9) . . ?
O6 C6A C1A 123.7(10) . . ?
O6 C6A C5 117.4(9) . . ?
C1A C6A C5 118.8(9) . . ?
C5A O5A Er2 122.7(10) . 7_665 ?
C6 O6A Er2 120.3(10) . 7_665 ?
C2AA N2 C0AA 116.2(8) . . ?
C2AA N2 P1D 125.2(9) . . ?
C0AA N2 P1D 113.1(9) . . ?
C7 N3 C4AA 115.8(7) . . ?
C7 N3 P1D 119.4(7) . . ?
C4AA N3 P1D 123.5(6) . . ?
C3AA N4 C8 115.5(8) . . ?
C3AA N4 P1D 123.9(8) . . ?
C8 N4 P1D 120.1(5) . . ?

_refine_diff_density_max         1.902
_refine_diff_density_min         -2.785
_refine_diff_density_rms         0.299


# start Validation Reply Form
_vrf_PLAT936_shelx_Sam_CC99      
;
PROBLEM: The Embedded .res File Includes a DAMP Command . 500.0 Report
RESPONSE: DAMP command has been used to avoid large shifts. More information 
is given in the manuscript.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_shelx_Sam_CC84
_database_code_depnum_ccdc_archive 'CCDC 1586536'
_audit_update_record             
;
2018-03-12 deposited with the CCDC.
2018-04-16 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         C24H18O18Er2Cl6N6,4.0(CH3NO)2.0(H2O)
_chemical_formula_sum            'C14 H17 Cl3 Er N5 O12'
_chemical_formula_weight         720.93

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.1269(6)
_cell_length_b                   12.5708(3)
_cell_length_c                   13.6461(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.803(5)
_cell_angle_gamma                90
_cell_volume                     2355.54(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3140
_cell_measurement_theta_min      3.6570
_cell_measurement_theta_max      24.9010

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.973
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9092
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.241
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4154
_reflns_number_gt                3384
_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 1.171.38.41q (Rigaku OD, 2015)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0192P)²+0.1543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         4154
_refine_ls_number_parameters     324
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.043
_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_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 0.30885(2) 0.44311(2) 0.16001(2) 0.00884(8) Uani 1 1 d . . . . .
O1F O 0.2310(3) 0.3267(3) 0.0120(3) 0.0164(9) Uani 1 1 d . . . . .
O11F O 0.3297(3) 0.2749(3) 0.2378(3) 0.0138(8) Uani 1 1 d . . . . .
O21F O 0.2888(3) 0.6236(3) 0.2155(3) 0.0254(10) Uani 1 1 d . . . . .
O2 O 0.3705(2) 0.5652(3) 0.0729(3) 0.0122(8) Uani 1 1 d . . . . .
O3 O 0.4272(2) 0.3693(3) 0.1030(3) 0.0117(8) Uani 1 1 d . . . . .
O12 O 0.1566(2) 0.4082(3) 0.1582(3) 0.0111(8) Uani 1 1 d . . . . .
O13 O 0.1802(2) 0.5316(3) 0.0162(3) 0.0151(9) Uani 1 1 d . . . . .
O22 O 0.3236(2) 0.4558(3) 0.3451(3) 0.0115(8) Uani 1 1 d . . . . .
O23 O 0.4690(2) 0.4765(3) 0.2909(3) 0.0122(8) Uani 1 1 d . . . . .
C1F C 0.2448(4) 0.2733(4) -0.0574(4) 0.0164(13) Uani 1 1 d . . . . .
H1F H 0.3102 0.2576 -0.0448 0.020 Uiso 1 1 calc R U . . .
N1F N 0.1755(3) 0.2375(4) -0.1463(3) 0.0210(12) Uani 1 1 d . . . . .
H1F1 H 0.1142 0.2506 -0.1604 0.025 Uiso 1 1 calc R U . . .
H1F2 H 0.1901 0.2002 -0.1921 0.025 Uiso 1 1 calc R U . . .
C11F C 0.3829(4) 0.1967(4) 0.2567(4) 0.0153(13) Uani 1 1 d . . . . .
H11F H 0.3659 0.1360 0.2865 0.018 Uiso 1 1 calc R U . . .
N11F N 0.4611(3) 0.1907(4) 0.2387(3) 0.0242(12) Uani 1 1 d . . . . .
H11A H 0.4790 0.2455 0.2110 0.029 Uiso 1 1 calc R U . . .
H11B H 0.4959 0.1320 0.2542 0.029 Uiso 1 1 calc R U . . .
C21F C 0.2808(5) 0.7103(5) 0.1662(5) 0.0383(18) Uani 1 1 d . . . . .
H21F H 0.2846 0.7073 0.0986 0.046 Uiso 1 1 calc R U . . .
N21F N 0.2679(5) 0.8025(4) 0.1989(5) 0.063(2) Uani 1 1 d . . . . .
H21A H 0.2639 0.8091 0.2611 0.075 Uiso 1 1 calc R U . . .
H21B H 0.2631 0.8591 0.1590 0.075 Uiso 1 1 calc R U . . .
C1 C 0.4698(4) 0.6102(4) -0.0143(4) 0.0112(12) Uani 1 1 d . . . . .
Cl1 Cl 0.43307(10) 0.74264(10) -0.03162(11) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.4314(4) 0.5410(4) 0.0364(4) 0.0104(12) Uani 1 1 d . . . . .
C3 C 0.4644(4) 0.4239(4) 0.0534(4) 0.0107(12) Uani 1 1 d . . . . .
C11 C -0.0139(4) 0.4292(4) 0.0757(4) 0.0119(12) Uani 1 1 d . . . . .
Cl11 Cl -0.03425(10) 0.34851(11) 0.16651(10) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.0798(4) 0.4473(4) 0.0863(4) 0.0092(11) Uani 1 1 d . U . . .
C13 C 0.0948(4) 0.5206(4) 0.0042(4) 0.0107(12) Uani 1 1 d . . . . .
C21 C 0.4176(4) 0.4942(4) 0.5281(4) 0.0127(12) Uani 1 1 d . . . . .
Cl21 Cl 0.31691(10) 0.48796(11) 0.55810(10) 0.0173(3) Uani 1 1 d . . . . .
C22 C 0.4032(4) 0.4781(4) 0.4204(4) 0.0092(11) Uani 1 1 d . . . . .
C23 C 0.4909(4) 0.4867(4) 0.3913(4) 0.0098(11) Uani 1 1 d . U . . .
O100 O 0.9762(3) 0.1786(3) 0.3205(3) 0.0301(11) Uani 1 1 d . . . . .
C100 C 0.9464(6) 0.1178(6) 0.2469(6) 0.049(2) Uani 1 1 d . . . . .
H100 H 0.9970 0.0935 0.2286 0.059 Uiso 1 1 calc R U . . .
N100 N 0.8685(5) 0.0786(5) 0.1891(5) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.8160 0.0951 0.1982 0.080 Uiso 1 1 calc R U . . .
H10B H 0.8646 0.0337 0.1379 0.080 Uiso 1 1 calc R U . . .
O200 O 0.1123(4) 0.4553(4) 0.6169(4) 0.0482(13) Uani 1 1 d . . . . .
C200 C 0.0936(5) 0.3707(6) 0.5668(5) 0.0414(19) Uani 1 1 d . . . . .
H200 H 0.1369 0.3126 0.5964 0.050 Uiso 1 1 calc R U . . .
N200 N 0.0167(4) 0.3560(4) 0.4742(4) 0.0375(15) Uani 1 1 d . . . . .
H20A H -0.0245 0.4085 0.4450 0.045 Uiso 1 1 calc R U . . .
H20B H 0.0069 0.2938 0.4418 0.045 Uiso 1 1 calc R U . . .
O1W O 0.2498(3) 0.5131(4) 0.8279(4) 0.0378(12) Uani 1 1 d D . . . .
H1AW H 0.227(3) 0.526(5) 0.875(3) 0.05(2) Uiso 1 1 d D . . . .
H1BW H 0.204(3) 0.487(5) 0.771(2) 0.04(2) 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 O11F 2.327(3) . ?
Er1 O12 2.335(3) . ?
Er1 O2 2.360(3) . ?
Er1 O23 2.368(3) . ?
Er1 O1F 2.369(3) . ?
Er1 O13 2.381(3) . ?
Er1 O3 2.416(3) . ?
Er1 O22 2.446(3) . ?
Er1 O21F 2.450(4) . ?
O1F C1F 1.248(6) . ?
O11F C11F 1.227(6) . ?
O21F C21F 1.260(7) . ?
O2 C2 1.255(6) . ?
O3 C3 1.252(6) . ?
O12 C12 1.264(6) . ?
O13 C13 1.241(6) . ?
O22 C22 1.244(6) . ?
O23 C23 1.275(5) . ?
C1F N1F 1.306(6) . ?
C1F H1F 0.9500 . ?
N1F H1F1 0.8800 . ?
N1F H1F2 0.8800 . ?
C11F N11F 1.308(6) . ?
C11F H11F 0.9500 . ?
N11F H11A 0.8800 . ?
N11F H11B 0.8800 . ?
C21F N21F 1.286(7) . ?
C21F H21F 0.9500 . ?
N21F H21A 0.8800 . ?
N21F H21B 0.8800 . ?
C1 C3 1.379(7) 3_665 ?
C1 C2 1.382(7) . ?
C1 Cl1 1.740(5) . ?
C2 C3 1.541(7) . ?
C3 C1 1.379(7) 3_665 ?
C11 C12 1.381(7) . ?
C11 C13 1.402(7) 3_565 ?
C11 Cl11 1.727(5) . ?
C12 C13 1.538(6) . ?
C13 C11 1.402(7) 3_565 ?
C21 C23 1.381(7) 3_666 ?
C21 C22 1.406(7) . ?
C21 Cl21 1.737(5) . ?
C22 C23 1.539(7) . ?
C23 C21 1.381(7) 3_666 ?
O100 C100 1.189(8) . ?
C100 N100 1.214(8) . ?
C100 H100 0.9500 . ?
N100 H10A 0.8800 . ?
N100 H10B 0.8800 . ?
O200 C200 1.231(7) . ?
C200 N200 1.323(8) . ?
C200 H200 0.9500 . ?
N200 H20A 0.8800 . ?
N200 H20B 0.8800 . ?
O1W H1AW 0.859(10) . ?
O1W H1BW 0.863(10) . ?

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
O11F Er1 O12 77.22(12) . . ?
O11F Er1 O2 144.50(12) . . ?
O12 Er1 O2 135.50(12) . . ?
O11F Er1 O23 85.22(12) . . ?
O12 Er1 O23 137.23(11) . . ?
O2 Er1 O23 76.67(11) . . ?
O11F Er1 O1F 75.62(12) . . ?
O12 Er1 O1F 74.92(11) . . ?
O2 Er1 O1F 97.60(11) . . ?
O23 Er1 O1F 137.56(12) . . ?
O11F Er1 O13 135.05(12) . . ?
O12 Er1 O13 67.50(11) . . ?
O2 Er1 O13 68.90(11) . . ?
O23 Er1 O13 139.72(12) . . ?
O1F Er1 O13 69.13(12) . . ?
O11F Er1 O3 79.67(11) . . ?
O12 Er1 O3 141.75(11) . . ?
O2 Er1 O3 65.49(11) . . ?
O23 Er1 O3 69.46(11) . . ?
O1F Er1 O3 70.03(11) . . ?
O13 Er1 O3 111.94(11) . . ?
O11F Er1 O22 69.65(11) . . ?
O12 Er1 O22 71.65(11) . . ?
O2 Er1 O22 126.42(11) . . ?
O23 Er1 O22 65.69(11) . . ?
O1F Er1 O22 135.91(11) . . ?
O13 Er1 O22 120.62(11) . . ?
O3 Er1 O22 126.78(11) . . ?
O11F Er1 O21F 135.30(12) . . ?
O12 Er1 O21F 85.83(13) . . ?
O2 Er1 O21F 71.34(12) . . ?
O23 Er1 O21F 79.82(13) . . ?
O1F Er1 O21F 138.90(13) . . ?
O13 Er1 O21F 70.00(12) . . ?
O3 Er1 O21F 131.28(12) . . ?
O22 Er1 O21F 65.78(11) . . ?
C1F O1F Er1 142.9(4) . . ?
C11F O11F Er1 140.8(3) . . ?
C21F O21F Er1 129.3(4) . . ?
C2 O2 Er1 123.6(3) . . ?
C3 O3 Er1 121.8(3) . . ?
C12 O12 Er1 121.1(3) . . ?
C13 O13 Er1 120.2(3) . . ?
C22 O22 Er1 120.3(3) . . ?
C23 O23 Er1 123.4(3) . . ?
O1F C1F N1F 124.4(5) . . ?
O1F C1F H1F 117.8 . . ?
N1F C1F H1F 117.8 . . ?
C1F N1F H1F1 120.0 . . ?
C1F N1F H1F2 120.0 . . ?
H1F1 N1F H1F2 120.0 . . ?
O11F C11F N11F 124.8(5) . . ?
O11F C11F H11F 117.6 . . ?
N11F C11F H11F 117.6 . . ?
C11F N11F H11A 120.0 . . ?
C11F N11F H11B 120.0 . . ?
H11A N11F H11B 120.0 . . ?
O21F C21F N21F 126.2(7) . . ?
O21F C21F H21F 116.9 . . ?
N21F C21F H21F 116.9 . . ?
C21F N21F H21A 120.0 . . ?
C21F N21F H21B 120.0 . . ?
H21A N21F H21B 120.0 . . ?
C3 C1 C2 121.4(5) 3_665 . ?
C3 C1 Cl1 119.0(4) 3_665 . ?
C2 C1 Cl1 119.5(4) . . ?
O2 C2 C1 125.4(5) . . ?
O2 C2 C3 114.7(4) . . ?
C1 C2 C3 119.9(4) . . ?
O3 C3 C1 126.9(5) . 3_665 ?
O3 C3 C2 114.4(4) . . ?
C1 C3 C2 118.7(5) 3_665 . ?
C12 C11 C13 122.0(4) . 3_565 ?
C12 C11 Cl11 120.4(4) . . ?
C13 C11 Cl11 117.5(4) 3_565 . ?
O12 C12 C11 125.8(5) . . ?
O12 C12 C13 115.5(4) . . ?
C11 C12 C13 118.7(5) . . ?
O13 C13 C11 125.0(5) . 3_565 ?
O13 C13 C12 115.7(5) . . ?
C11 C13 C12 119.2(4) 3_565 . ?
C23 C21 C22 121.4(5) 3_666 . ?
C23 C21 Cl21 120.4(4) 3_666 . ?
C22 C21 Cl21 118.2(4) . . ?
O22 C22 C21 124.6(5) . . ?
O22 C22 C23 116.3(4) . . ?
C21 C22 C23 119.1(5) . . ?
O23 C23 C21 126.5(5) . 3_666 ?
O23 C23 C22 114.0(4) . . ?
C21 C23 C22 119.4(4) 3_666 . ?
O100 C100 N100 136.9(9) . . ?
O100 C100 H100 111.5 . . ?
N100 C100 H100 111.5 . . ?
C100 N100 H10A 120.0 . . ?
C100 N100 H10B 120.0 . . ?
H10A N100 H10B 120.0 . . ?
O200 C200 N200 123.8(7) . . ?
O200 C200 H200 118.1 . . ?
N200 C200 H200 118.1 . . ?
C200 N200 H20A 120.0 . . ?
C200 N200 H20B 120.0 . . ?
H20A N200 H20B 120.0 . . ?
H1AW O1W H1BW 108.5(17) . . ?

_refine_diff_density_max         1.191
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.162


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx_Sam_IP32
_database_code_depnum_ccdc_archive 'CCDC 1586539'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-04-16 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         C34H36Er2Cl6O16N4
_chemical_formula_sum            'C34 H36 Cl6 Er2 N4 O16'
_chemical_formula_weight         1303.89

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.9164(4)
_cell_length_b                   13.7903(7)
_cell_length_c                   14.8136(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.296(3)
_cell_angle_gamma                90
_cell_volume                     2505.22(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4688
_cell_measurement_theta_min      3.2839
_cell_measurement_theta_max      24.9809

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             1268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.711
_shelx_estimated_absorpt_T_min   0.423
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12808
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.291
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7613
_reflns_number_gt                6512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.996

_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, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²+12.8617P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7613
_refine_ls_number_parameters     659
_refine_ls_number_restraints     563
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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 0.4362 0.5208 0.2895 0.0252(3) Uani 1 1 d . . . . .
O1D O 0.4438(13) 0.3662(13) 0.2292(11) 0.037(3) Uani 1 1 d D U . . .
O11D O 0.4729(13) 0.6773(11) 0.2818(12) 0.034(4) Uani 1 1 d . . . . .
O2 O 0.2643(10) 0.5117(13) 0.1752(9) 0.031(3) Uani 1 1 d . U . . .
O3 O 0.4432(10) 0.5454(12) 0.1320(10) 0.033(4) Uani 1 1 d . U . . .
O12 O 0.5500(10) 0.5464(11) 0.4509(9) 0.028(3) Uani 1 1 d . U . . .
O13 O 0.6202(10) 0.4868(12) 0.3143(9) 0.030(3) Uani 1 1 d . U . . .
O22 O 0.3172(11) 0.6002(11) 0.3618(10) 0.026(3) Uani 1 1 d . U . . .
O23 O 0.3747(10) 0.4166(11) 0.3855(9) 0.023(2) Uani 1 1 d . U . . .
Er2 Er 0.08430(7) 0.47237(10) -0.30547(6) 0.0251(3) Uani 1 1 d . . . . .
O22D O 0.0460(13) 0.3170(12) -0.2882(12) 0.034(4) Uani 1 1 d . . . . .
O32D O 0.0790(12) 0.6287(12) -0.2508(10) 0.031(4) Uani 1 1 d D . . . .
O5 O 0.2579(10) 0.4804(12) -0.1894(9) 0.024(3) Uani 1 1 d . U . . .
O6 O 0.0763(10) 0.4561(12) -0.1473(9) 0.027(3) Uani 1 1 d . U . . .
C11D C 0.505(2) 0.759(2) 0.263(2) 0.043(6) Uani 1 1 d . U . . .
N11D N 0.476(2) 0.839(2) 0.2877(19) 0.065(6) Uani 1 1 d . U . . .
C12D C 0.400(3) 0.834(2) 0.349(2) 0.058(9) Uani 1 1 d . . . . .
H12A H 0.3355 0.8751 0.3207 0.087 Uiso 1 1 calc R U . . .
H12B H 0.4382 0.8578 0.4135 0.087 Uiso 1 1 calc R U . . .
H12C H 0.3761 0.7672 0.3528 0.087 Uiso 1 1 calc R U . . .
C13D C 0.5145(18) 0.9348(19) 0.2728(18) 0.037(6) Uani 1 1 d . . . . .
H13A H 0.5653 0.9295 0.2359 0.056 Uiso 1 1 calc R U . . .
H13B H 0.5516 0.9649 0.3344 0.056 Uiso 1 1 calc R U . . .
H13C H 0.4521 0.9749 0.2380 0.056 Uiso 1 1 calc R U . . .
C14D C 0.580(2) 0.770(3) 0.203(2) 0.050(9) Uani 1 1 d . . . . .
H14A H 0.6559 0.7737 0.2447 0.074 Uiso 1 1 calc R U . . .
H14B H 0.5616 0.8288 0.1646 0.074 Uiso 1 1 calc R U . . .
H14C H 0.5722 0.7134 0.1608 0.074 Uiso 1 1 calc R U . . .
C1 C 0.1598(15) 0.482(2) 0.0163(14) 0.029(5) Uani 1 1 d . U . . .
Cl1 Cl 0.0408(4) 0.4606(6) 0.0408(4) 0.0411(16) Uani 1 1 d . U . . .
C2 C 0.2548(15) 0.5033(16) 0.0903(14) 0.023(5) Uani 1 1 d . U . . .
C3 C 0.3613(14) 0.5218(19) 0.0635(13) 0.023(3) Uani 1 1 d . U . . .
C4 C 0.3599(14) 0.5157(19) -0.0305(14) 0.025(4) Uani 1 1 d . U . . .
Cl4 Cl 0.4807(4) 0.5351(6) -0.0549(4) 0.0409(16) Uani 1 1 d . U . . .
C5 C 0.2649(15) 0.4904(16) -0.1040(14) 0.024(5) Uani 1 1 d . U . . .
C6 C 0.1627(14) 0.4751(18) -0.0785(13) 0.0204(17) Uani 1 1 d . U . . .
C11 C 0.7212(14) 0.5367(16) 0.5675(13) 0.021(4) Uani 1 1 d . U . . .
Cl11 Cl 0.6803(4) 0.5857(5) 0.6561(4) 0.0307(13) Uani 1 1 d . U . . .
C12 C 0.6489(14) 0.5252(19) 0.4772(13) 0.022(3) Uani 1 1 d . U . . .
C13 C 0.6930(15) 0.4861(15) 0.3951(14) 0.0218(17) Uani 1 1 d . U . . .
C14 C 0.7970(15) 0.4555(17) 0.4171(14) 0.025(4) Uani 1 1 d . U . . .
Cl14 Cl 0.8410(4) 0.4094(5) 0.3261(4) 0.0310(13) Uani 1 1 d . U . . .
C15 C 0.8707(15) 0.4598(18) 0.5086(14) 0.023(4) Uani 1 1 d . U . . .
C16 C 0.8310(15) 0.5018(14) 0.5886(14) 0.021(4) Uani 1 1 d . U . . .
O15 O 0.9713(11) 0.4421(10) 0.5347(10) 0.024(2) Uani 1 1 d . U . . .
O16 O 0.9004(10) 0.5045(11) 0.6705(9) 0.026(3) Uani 1 1 d . U . . .
O25 O 0.2008(10) 0.3962(11) 0.6217(10) 0.024(3) Uani 1 1 d . U . . .
O26 O 0.1475(11) 0.5728(11) 0.5977(10) 0.025(3) Uani 1 1 d . U . . .
C21 C 0.2312(17) 0.5958(17) 0.4800(15) 0.0267(17) Uani 1 1 d . U . . .
Cl21 Cl 0.1946(5) 0.7198(4) 0.4649(4) 0.0321(12) Uani 1 1 d . U . . .
C22 C 0.2897(17) 0.5563(16) 0.4253(16) 0.0266(18) Uani 1 1 d . U . . .
C23 C 0.3212(17) 0.4469(16) 0.4401(16) 0.028(4) Uani 1 1 d . U . . .
C24 C 0.2923(17) 0.3949(16) 0.5061(15) 0.026(3) Uani 1 1 d . U . . .
Cl24 Cl 0.3274(4) 0.2729(4) 0.5204(4) 0.0314(12) Uani 1 1 d . U . . .
C25 C 0.2294(17) 0.4348(16) 0.5610(16) 0.0272(18) Uani 1 1 d . U . . .
C26 C 0.1999(16) 0.5436(16) 0.5447(15) 0.026(4) Uani 1 1 d . U . . .
C22D C 0.0427(19) 0.2240(19) -0.2921(18) 0.037(5) Uani 1 1 d . U . . .
N22D N -0.0135(19) 0.1753(17) -0.2491(14) 0.044(5) Uani 1 1 d . . . . .
C23D C -0.071(2) 0.231(3) -0.191(2) 0.063(10) Uani 1 1 d . . . . .
H23A H -0.0400 0.2964 -0.1774 0.094 Uiso 1 1 calc R U . . .
H23B H -0.0628 0.1972 -0.1309 0.094 Uiso 1 1 calc R U . . .
H23C H -0.1492 0.2365 -0.2268 0.094 Uiso 1 1 calc R U . . .
C24D C -0.026(2) 0.070(2) -0.256(2) 0.046(7) Uani 1 1 d . . . . .
H24A H -0.0215 0.0487 -0.3179 0.069 Uiso 1 1 calc R U . . .
H24B H -0.0969 0.0522 -0.2504 0.069 Uiso 1 1 calc R U . . .
H24C H 0.0322 0.0396 -0.2051 0.069 Uiso 1 1 calc R U . . .
C25D C 0.101(2) 0.172(2) -0.351(2) 0.044(7) Uani 1 1 d . . . . .
H25A H 0.0473 0.1375 -0.4028 0.066 Uiso 1 1 calc R U . . .
H25B H 0.1526 0.1258 -0.3110 0.066 Uiso 1 1 calc R U . . .
H25C H 0.1398 0.2194 -0.3776 0.066 Uiso 1 1 calc R U . . .
C32D C 0.026(3) 0.694(3) -0.232(2) 0.033(4) Uani 0.6 1 d D U P A 1
N32D N -0.037(2) 0.746(2) -0.296(2) 0.031(5) Uani 0.6 1 d D U P A 1
C33D C -0.114(3) 0.823(3) -0.279(3) 0.035(9) Uani 0.6 1 d D U P A 1
H33A H -0.1896 0.7988 -0.3023 0.053 Uiso 0.6 1 calc R U P A 1
H33B H -0.1083 0.8821 -0.3134 0.053 Uiso 0.6 1 calc R U P A 1
H33C H -0.0947 0.8366 -0.2110 0.053 Uiso 0.6 1 calc R U P A 1
C34D C -0.043(6) 0.727(5) -0.392(3) 0.035(4) Uani 0.6 1 d D U P A 1
H34A H -0.1145 0.7004 -0.4271 0.052 Uiso 0.6 1 calc R U P A 1
H34B H 0.0140 0.6802 -0.3934 0.052 Uiso 0.6 1 calc R U P A 1
H34C H -0.0313 0.7876 -0.4224 0.052 Uiso 0.6 1 calc R U P A 1
C35D C 0.002(3) 0.693(3) -0.128(3) 0.035(4) Uani 0.6 1 d D U P A 1
H35A H -0.0403 0.6352 -0.1239 0.052 Uiso 0.6 1 calc R U P A 1
H35B H -0.0390 0.7512 -0.1223 0.052 Uiso 0.6 1 calc R U P A 1
H35C H 0.0716 0.6921 -0.0763 0.052 Uiso 0.6 1 calc R U P A 1
C32E C 0.006(4) 0.691(4) -0.280(3) 0.038(6) Uani 0.4 1 d D U P A 2
N32E N -0.033(4) 0.735(4) -0.221(3) 0.041(6) Uani 0.4 1 d D U P A 2
C33E C -0.128(5) 0.806(5) -0.252(4) 0.039(6) Uani 0.4 1 d D U P A 2
H33D H -0.1084 0.8618 -0.2843 0.058 Uiso 0.4 1 calc R U P A 2
H33E H -0.1458 0.8290 -0.1956 0.058 Uiso 0.4 1 calc R U P A 2
H33F H -0.1920 0.7736 -0.2952 0.058 Uiso 0.4 1 calc R U P A 2
C34E C 0.044(5) 0.732(5) -0.127(4) 0.037(5) Uani 0.4 1 d D U P A 2
H34D H 0.0394 0.6683 -0.0987 0.056 Uiso 0.4 1 calc R U P A 2
H34E H 0.0272 0.7829 -0.0883 0.056 Uiso 0.4 1 calc R U P A 2
H34F H 0.1180 0.7410 -0.1305 0.056 Uiso 0.4 1 calc R U P A 2
C35E C -0.034(8) 0.734(7) -0.389(4) 0.035(4) Uani 0.4 1 d D U P A 2
H35D H 0.0288 0.7619 -0.4037 0.052 Uiso 0.4 1 calc R U P A 2
H35E H -0.0892 0.7844 -0.3948 0.052 Uiso 0.4 1 calc R U P A 2
H35F H -0.0652 0.6816 -0.4342 0.052 Uiso 0.4 1 calc R U P A 2
C0AA C 0.559(5) 0.253(5) 0.370(4) 0.036(4) Uani 0.4 1 d D U P B 1
H0AA H 0.6168 0.2934 0.4126 0.054 Uiso 0.4 1 calc R U P B 1
H0AB H 0.5877 0.1874 0.3677 0.054 Uiso 0.4 1 calc R U P B 1
H0AC H 0.4973 0.2498 0.3950 0.054 Uiso 0.4 1 calc R U P B 1
C1AA C 0.674(4) 0.207(4) 0.237(5) 0.034(4) Uani 0.4 1 d D U P B 1
H1AA H 0.6831 0.1826 0.3009 0.050 Uiso 0.4 1 calc R U P B 1
H1AB H 0.7423 0.2367 0.2351 0.050 Uiso 0.4 1 calc R U P B 1
H1AC H 0.6560 0.1523 0.1916 0.050 Uiso 0.4 1 calc R U P B 1
N7 N 0.585(3) 0.279(3) 0.210(3) 0.034(4) Uani 0.4 1 d D U P B 1
C8 C 0.519(4) 0.302(4) 0.260(3) 0.035(3) Uani 0.4 1 d D U P B 1
C10 C 0.533(4) 0.316(5) 0.115(4) 0.035(4) Uani 0.4 1 d D U P B 1
H10A H 0.5502 0.3848 0.1121 0.052 Uiso 0.4 1 calc R U P B 1
H10B H 0.4536 0.3080 0.0984 0.052 Uiso 0.4 1 calc R U P B 1
H10C H 0.5590 0.2798 0.0691 0.052 Uiso 0.4 1 calc R U P B 1
C0AB C 0.573(3) 0.328(3) 0.122(3) 0.041(4) Uani 0.6 1 d D U P B 2
H0AD H 0.5351 0.3788 0.0772 0.061 Uiso 0.6 1 calc R U P B 2
H0AE H 0.5658 0.2660 0.0877 0.061 Uiso 0.6 1 calc R U P B 2
H0AF H 0.6504 0.3448 0.1482 0.061 Uiso 0.6 1 calc R U P B 2
C1AB C 0.661(3) 0.193(3) 0.256(4) 0.041(4) Uani 0.6 1 d D U P B 2
H1AD H 0.6935 0.2307 0.2163 0.062 Uiso 0.6 1 calc R U P B 2
H1AE H 0.6334 0.1314 0.2253 0.062 Uiso 0.6 1 calc R U P B 2
H1AF H 0.7154 0.1807 0.3181 0.062 Uiso 0.6 1 calc R U P B 2
N7A N 0.568(3) 0.249(2) 0.271(2) 0.042(3) Uani 0.6 1 d D U P B 2
C8A C 0.517(3) 0.318(3) 0.211(3) 0.040(3) Uani 0.6 1 d D U P B 2
C10A C 0.529(3) 0.252(4) 0.352(3) 0.041(4) Uani 0.6 1 d D U P B 2
H10D H 0.5308 0.1860 0.3780 0.062 Uiso 0.6 1 calc R U P B 2
H10E H 0.4540 0.2760 0.3322 0.062 Uiso 0.6 1 calc R U P B 2
H10F H 0.5756 0.2944 0.4007 0.062 Uiso 0.6 1 calc R U P B 2


_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 O11D 2.220(15) . ?
Er1 O1D 2.326(17) . ?
Er1 O23 2.331(14) . ?
Er1 O2 2.336(13) . ?
Er1 O13 2.336(12) . ?
Er1 O3 2.387(14) . ?
Er1 O22 2.396(13) . ?
Er1 O12 2.407(14) . ?
O1D C8A 1.25(3) . ?
O1D C8 1.29(4) . ?
O11D C11D 1.26(3) . ?
O2 C2 1.23(2) . ?
O3 C3 1.26(2) . ?
O12 C12 1.25(2) . ?
O13 C13 1.27(2) . ?
O22 C22 1.26(2) . ?
O23 C23 1.29(2) . ?
Er2 O22D 2.232(16) . ?
Er2 O32D 2.311(16) . ?
Er2 O26 2.318(14) 1_554 ?
Er2 O16 2.331(12) 1_454 ?
Er2 O25 2.357(13) 1_554 ?
Er2 O5 2.361(12) . ?
Er2 O6 2.388(13) . ?
Er2 O15 2.396(14) 1_454 ?
O22D C22D 1.28(3) . ?
O32D C32D 1.22(3) . ?
O32D C32E 1.25(4) . ?
O5 C5 1.25(2) . ?
O6 C6 1.28(2) . ?
C11D N11D 1.25(4) . ?
C11D C14D 1.52(3) . ?
N11D C13D 1.46(4) . ?
N11D C12D 1.55(3) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
C14D H14A 0.9800 . ?
C14D H14B 0.9800 . ?
C14D H14C 0.9800 . ?
C1 C2 1.40(3) . ?
C1 C6 1.42(3) . ?
C1 Cl1 1.711(18) . ?
C2 C3 1.57(2) . ?
C3 C4 1.39(3) . ?
C4 C5 1.40(3) . ?
C4 Cl4 1.730(18) . ?
C5 C6 1.50(2) . ?
C11 C12 1.38(3) . ?
C11 C16 1.44(3) . ?
C11 Cl11 1.70(2) . ?
C12 C13 1.59(3) . ?
C13 C14 1.35(3) . ?
C14 C15 1.39(3) . ?
C14 Cl14 1.74(2) . ?
C15 O15 1.26(2) . ?
C15 C16 1.54(3) . ?
C16 O16 1.26(2) . ?
O15 Er2 2.396(14) 1_656 ?
O16 Er2 2.331(12) 1_656 ?
O25 C25 1.20(2) . ?
O25 Er2 2.357(13) 1_556 ?
O26 C26 1.25(2) . ?
O26 Er2 2.318(14) 1_556 ?
C21 C26 1.36(3) . ?
C21 C22 1.38(3) . ?
C21 Cl21 1.77(2) . ?
C22 C23 1.56(3) . ?
C23 C24 1.36(3) . ?
C24 C25 1.43(3) . ?
C24 Cl24 1.74(2) . ?
C25 C26 1.55(3) . ?
C22D N22D 1.29(3) . ?
C22D C25D 1.50(3) . ?
N22D C24D 1.46(3) . ?
N22D C23D 1.52(4) . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
C24D H24A 0.9800 . ?
C24D H24B 0.9800 . ?
C24D H24C 0.9800 . ?
C25D H25A 0.9800 . ?
C25D H25B 0.9800 . ?
C25D H25C 0.9800 . ?
C32D N32D 1.26(4) . ?
C32D C35D 1.66(5) . ?
N32D C34D 1.43(5) . ?
N32D C33D 1.53(4) . ?
C33D H33A 0.9800 . ?
C33D H33B 0.9800 . ?
C33D H33C 0.9800 . ?
C34D H34A 0.9800 . ?
C34D H34B 0.9800 . ?
C34D H34C 0.9800 . ?
C35D H35A 0.9800 . ?
C35D H35B 0.9800 . ?
C35D H35C 0.9800 . ?
C32E N32E 1.28(4) . ?
C32E C35E 1.65(6) . ?
N32E C34E 1.43(5) . ?
N32E C33E 1.53(5) . ?
C33E H33D 0.9800 . ?
C33E H33E 0.9800 . ?
C33E H33F 0.9800 . ?
C34E H34D 0.9800 . ?
C34E H34E 0.9800 . ?
C34E H34F 0.9800 . ?
C35E H35D 0.9800 . ?
C35E H35E 0.9800 . ?
C35E H35F 0.9800 . ?
C0AA C8 1.69(5) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA N7 1.48(4) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
N7 C8 1.34(4) . ?
N7 C10 1.45(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C0AB C8A 1.70(5) . ?
C0AB H0AD 0.9800 . ?
C0AB H0AE 0.9800 . ?
C0AB H0AF 0.9800 . ?
C1AB N7A 1.49(4) . ?
C1AB H1AD 0.9800 . ?
C1AB H1AE 0.9800 . ?
C1AB H1AF 0.9800 . ?
N7A C8A 1.33(4) . ?
N7A C10A 1.45(5) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?

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
O11D Er1 O1D 146.8(5) . . ?
O11D Er1 O23 138.6(6) . . ?
O1D Er1 O23 74.5(5) . . ?
O11D Er1 O2 100.7(6) . . ?
O1D Er1 O2 79.5(6) . . ?
O23 Er1 O2 88.9(5) . . ?
O11D Er1 O13 88.9(6) . . ?
O1D Er1 O13 73.3(5) . . ?
O23 Er1 O13 107.8(5) . . ?
O2 Er1 O13 142.4(5) . . ?
O11D Er1 O3 74.8(6) . . ?
O1D Er1 O3 74.7(5) . . ?
O23 Er1 O3 144.0(5) . . ?
O2 Er1 O3 67.6(4) . . ?
O13 Er1 O3 80.4(4) . . ?
O11D Er1 O22 75.9(5) . . ?
O1D Er1 O22 134.5(5) . . ?
O23 Er1 O22 67.6(5) . . ?
O2 Er1 O22 75.6(5) . . ?
O13 Er1 O22 141.8(5) . . ?
O3 Er1 O22 126.7(5) . . ?
O11D Er1 O12 80.5(6) . . ?
O1D Er1 O12 115.4(5) . . ?
O23 Er1 O12 72.7(5) . . ?
O2 Er1 O12 150.8(4) . . ?
O13 Er1 O12 66.4(4) . . ?
O3 Er1 O12 138.7(4) . . ?
O22 Er1 O12 76.5(5) . . ?
C8A O1D Er1 134(2) . . ?
C8 O1D Er1 128(3) . . ?
C11D O11D Er1 165.7(17) . . ?
C2 O2 Er1 120.9(12) . . ?
C3 O3 Er1 118.1(12) . . ?
C12 O12 Er1 121.5(12) . . ?
C13 O13 Er1 124.4(11) . . ?
C22 O22 Er1 119.0(13) . . ?
C23 O23 Er1 122.4(13) . . ?
O22D Er2 O32D 145.4(5) . . ?
O22D Er2 O26 141.1(5) . 1_554 ?
O32D Er2 O26 73.4(5) . 1_554 ?
O22D Er2 O16 87.0(6) . 1_454 ?
O32D Er2 O16 74.7(5) . 1_454 ?
O26 Er2 O16 109.4(5) 1_554 1_454 ?
O22D Er2 O25 79.7(5) . 1_554 ?
O32D Er2 O25 132.0(5) . 1_554 ?
O26 Er2 O25 65.4(5) 1_554 1_554 ?
O16 Er2 O25 141.4(5) 1_454 1_554 ?
O22D Er2 O5 99.0(6) . . ?
O32D Er2 O5 80.0(5) . . ?
O26 Er2 O5 89.1(5) 1_554 . ?
O16 Er2 O5 142.3(4) 1_454 . ?
O25 Er2 O5 75.9(5) 1_554 . ?
O22D Er2 O6 73.6(6) . . ?
O32D Er2 O6 74.3(5) . . ?
O26 Er2 O6 142.6(5) 1_554 . ?
O16 Er2 O6 79.1(4) 1_454 . ?
O25 Er2 O6 129.6(5) 1_554 . ?
O5 Er2 O6 67.3(4) . . ?
O22D Er2 O15 81.8(5) . 1_454 ?
O32D Er2 O15 115.6(5) . 1_454 ?
O26 Er2 O15 73.5(5) 1_554 1_454 ?
O16 Er2 O15 66.9(4) 1_454 1_454 ?
O25 Er2 O15 75.4(5) 1_554 1_454 ?
O5 Er2 O15 150.7(4) . 1_454 ?
O6 Er2 O15 138.9(4) . 1_454 ?
C22D O22D Er2 163.6(15) . . ?
C32D O32D Er2 148(2) . . ?
C32E O32D Er2 128(3) . . ?
C5 O5 Er2 119.6(11) . . ?
C6 O6 Er2 117.8(11) . . ?
N11D C11D O11D 125(3) . . ?
N11D C11D C14D 113(3) . . ?
O11D C11D C14D 122(3) . . ?
C11D N11D C13D 128(3) . . ?
C11D N11D C12D 116(3) . . ?
C13D N11D C12D 116(2) . . ?
N11D C12D H12A 109.5 . . ?
N11D C12D H12B 109.5 . . ?
H12A C12D H12B 109.5 . . ?
N11D C12D H12C 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
N11D C13D H13A 109.5 . . ?
N11D C13D H13B 109.5 . . ?
H13A C13D H13B 109.5 . . ?
N11D C13D H13C 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 109.5 . . ?
C11D C14D H14A 109.5 . . ?
C11D C14D H14B 109.5 . . ?
H14A C14D H14B 109.5 . . ?
C11D C14D H14C 109.5 . . ?
H14A C14D H14C 109.5 . . ?
H14B C14D H14C 109.5 . . ?
C2 C1 C6 120.0(16) . . ?
C2 C1 Cl1 119.7(15) . . ?
C6 C1 Cl1 120.3(15) . . ?
O2 C2 C1 127.1(17) . . ?
O2 C2 C3 115.5(17) . . ?
C1 C2 C3 117.4(17) . . ?
O3 C3 C4 124.6(17) . . ?
O3 C3 C2 114.9(16) . . ?
C4 C3 C2 120.5(17) . . ?
C3 C4 C5 121.7(16) . . ?
C3 C4 Cl4 118.1(15) . . ?
C5 C4 Cl4 120.1(14) . . ?
O5 C5 C4 125.6(17) . . ?
O5 C5 C6 116.8(17) . . ?
C4 C5 C6 117.6(17) . . ?
O6 C6 C1 120.9(16) . . ?
O6 C6 C5 116.4(16) . . ?
C1 C6 C5 122.7(17) . . ?
C12 C11 C16 119.7(18) . . ?
C12 C11 Cl11 120.9(15) . . ?
C16 C11 Cl11 119.3(15) . . ?
O12 C12 C11 126.4(18) . . ?
O12 C12 C13 114.6(16) . . ?
C11 C12 C13 118.9(16) . . ?
O13 C13 C14 128.1(18) . . ?
O13 C13 C12 112.5(15) . . ?
C14 C13 C12 119.4(17) . . ?
C13 C14 C15 123.2(18) . . ?
C13 C14 Cl14 118.1(16) . . ?
C15 C14 Cl14 118.7(15) . . ?
O15 C15 C14 128.0(18) . . ?
O15 C15 C16 113.4(17) . . ?
C14 C15 C16 118.2(17) . . ?
O16 C16 C11 123.6(17) . . ?
O16 C16 C15 116.2(16) . . ?
C11 C16 C15 120.1(17) . . ?
C15 O15 Er2 121.3(12) . 1_656 ?
C16 O16 Er2 121.5(11) . 1_656 ?
C25 O25 Er2 122.5(14) . 1_556 ?
C26 O26 Er2 124.1(14) . 1_556 ?
C26 C21 C22 123(2) . . ?
C26 C21 Cl21 118.4(16) . . ?
C22 C21 Cl21 118.7(16) . . ?
O22 C22 C21 126(2) . . ?
O22 C22 C23 116.5(18) . . ?
C21 C22 C23 117.8(18) . . ?
O23 C23 C24 127(2) . . ?
O23 C23 C22 113.3(18) . . ?
C24 C23 C22 119.6(18) . . ?
C23 C24 C25 123(2) . . ?
C23 C24 Cl24 118.6(16) . . ?
C25 C24 Cl24 118.5(16) . . ?
O25 C25 C24 128(2) . . ?
O25 C25 C26 115.4(18) . . ?
C24 C25 C26 116.1(18) . . ?
O26 C26 C21 128(2) . . ?
O26 C26 C25 111.6(18) . . ?
C21 C26 C25 120.8(18) . . ?
O22D C22D N22D 121(2) . . ?
O22D C22D C25D 119(2) . . ?
N22D C22D C25D 120(2) . . ?
C22D N22D C24D 123(2) . . ?
C22D N22D C23D 118(3) . . ?
C24D N22D C23D 119(2) . . ?
N22D C23D H23A 109.5 . . ?
N22D C23D H23B 109.5 . . ?
H23A C23D H23B 109.5 . . ?
N22D C23D H23C 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?
N22D C24D H24A 109.5 . . ?
N22D C24D H24B 109.5 . . ?
H24A C24D H24B 109.5 . . ?
N22D C24D H24C 109.5 . . ?
H24A C24D H24C 109.5 . . ?
H24B C24D H24C 109.5 . . ?
C22D C25D H25A 109.5 . . ?
C22D C25D H25B 109.5 . . ?
H25A C25D H25B 109.5 . . ?
C22D C25D H25C 109.5 . . ?
H25A C25D H25C 109.5 . . ?
H25B C25D H25C 109.5 . . ?
O32D C32D N32D 121(3) . . ?
O32D C32D C35D 119(3) . . ?
N32D C32D C35D 116(3) . . ?
C32D N32D C34D 118(3) . . ?
C32D N32D C33D 124(3) . . ?
C34D N32D C33D 117(3) . . ?
N32D C33D H33A 109.5 . . ?
N32D C33D H33B 109.5 . . ?
H33A C33D H33B 109.5 . . ?
N32D C33D H33C 109.5 . . ?
H33A C33D H33C 109.5 . . ?
H33B C33D H33C 109.5 . . ?
N32D C34D H34A 109.5 . . ?
N32D C34D H34B 109.5 . . ?
H34A C34D H34B 109.5 . . ?
N32D C34D H34C 109.5 . . ?
H34A C34D H34C 109.5 . . ?
H34B C34D H34C 109.5 . . ?
C32D C35D H35A 109.5 . . ?
C32D C35D H35B 109.5 . . ?
H35A C35D H35B 109.5 . . ?
C32D C35D H35C 109.5 . . ?
H35A C35D H35C 109.5 . . ?
H35B C35D H35C 109.5 . . ?
O32D C32E N32E 120(3) . . ?
O32D C32E C35E 124(4) . . ?
N32E C32E C35E 115(4) . . ?
C32E N32E C34E 110(4) . . ?
C32E N32E C33E 124(3) . . ?
C34E N32E C33E 124(4) . . ?
N32E C33E H33D 109.5 . . ?
N32E C33E H33E 109.5 . . ?
H33D C33E H33E 109.5 . . ?
N32E C33E H33F 109.5 . . ?
H33D C33E H33F 109.5 . . ?
H33E C33E H33F 109.5 . . ?
N32E C34E H34D 109.5 . . ?
N32E C34E H34E 109.5 . . ?
H34D C34E H34E 109.5 . . ?
N32E C34E H34F 109.5 . . ?
H34D C34E H34F 109.5 . . ?
H34E C34E H34F 109.5 . . ?
C32E C35E H35D 109.5 . . ?
C32E C35E H35E 109.5 . . ?
H35D C35E H35E 109.5 . . ?
C32E C35E H35F 109.5 . . ?
H35D C35E H35F 109.5 . . ?
H35E C35E H35F 109.5 . . ?
C8 C0AA H0AA 109.5 . . ?
C8 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
C8 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
N7 C1AA H1AA 109.5 . . ?
N7 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
N7 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C8 N7 C10 106(3) . . ?
C8 N7 C1AA 126(3) . . ?
C10 N7 C1AA 126(4) . . ?
O1D C8 N7 120(3) . . ?
O1D C8 C0AA 126(3) . . ?
N7 C8 C0AA 113(3) . . ?
N7 C10 H10A 109.5 . . ?
N7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8A C0AB H0AD 109.5 . . ?
C8A C0AB H0AE 109.5 . . ?
H0AD C0AB H0AE 109.5 . . ?
C8A C0AB H0AF 109.5 . . ?
H0AD C0AB H0AF 109.5 . . ?
H0AE C0AB H0AF 109.5 . . ?
N7A C1AB H1AD 109.5 . . ?
N7A C1AB H1AE 109.5 . . ?
H1AD C1AB H1AE 109.5 . . ?
N7A C1AB H1AF 109.5 . . ?
H1AD C1AB H1AF 109.5 . . ?
H1AE C1AB H1AF 109.5 . . ?
C8A N7A C10A 108(3) . . ?
C8A N7A C1AB 122(3) . . ?
C10A N7A C1AB 130(3) . . ?
O1D C8A N7A 119(3) . . ?
O1D C8A C0AB 132(3) . . ?
N7A C8A C0AB 109(3) . . ?
N7A C10A H10D 109.5 . . ?
N7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
N7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?

_refine_diff_density_max         3.510
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.233


# start Validation Reply Form
_vrf_PLAT601_shelx_Sam_IP32      
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 205 Ang**3
RESPONSE: The peak in the final difference map is just 1.69 e/A3 and 
no model for any solvent could be found.
;
_vrf_PLAT342_shelx_Sam_IP32      
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.031 Ang.
RESPONSE: Difficulties of refining light atoms in the presence of many 
heavy atoms.
;
_vrf_PLAT369_shelx_Sam_IP32      
;
PROBLEM: Long C(sp2)-C(sp2) Bond C2 - C3 . 1.57 Ang.
RESPONSE: : these distances fall within the expected range for similar structures in the Cambridge Structural Database [Allen (2002). Acta Cryst. B58, 380-388.].
;
_vrf_PLAT412_shelx_Sam_IP32      
;
PROBLEM: Short Intra XH3 .. XHn H13A ..H14B 1.74 Ang.
RESPONSE: This is due to the disordered coordinated solvent: DMA.
;
_vrf_PLAT430_shelx_Sam_IP32      
;
PROBLEM: Short Inter D...A Contact O15 ..O26 2.82 Ang.
RESPONSE: .
;
# end Validation Reply Form

####################################################################### 
# 
# 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_shelx_Sam_IP30
_database_code_depnum_ccdc_archive 'CCDC 1586537'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-04-16 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         C13H12ErCl3O8S2,(C2H6SO)(H2O)
_chemical_formula_sum            'C15 H17 Cl3 Er O10 S3'
_chemical_formula_weight         727.08

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.7277(5)
_cell_length_b                   10.5298(5)
_cell_length_c                   12.7286(6)
_cell_angle_alpha                78.483(4)
_cell_angle_beta                 73.193(4)
_cell_angle_gamma                83.957(4)
_cell_volume                     1221.41(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4006
_cell_measurement_theta_min      3.3912
_cell_measurement_theta_max      24.9771

_exptl_crystal_description       Plate
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.067
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8041
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.398
_diffrn_reflns_theta_max         25.031
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4321
_reflns_number_gt                3822
_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, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0254P)²+6.9514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4321
_refine_ls_number_parameters     310
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.074
_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_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 0.22238(3) 0.18661(3) 0.66853(2) 0.01091(11) Uani 1 1 d . . . . .
O1D O 0.0883(5) 0.3741(5) 0.7029(4) 0.0224(12) Uani 1 1 d D . . . .
O11D O 0.4022(5) 0.0417(4) 0.6971(4) 0.0169(11) Uani 1 1 d . . . . .
O2 O 0.1832(5) 0.1742(4) 0.8624(4) 0.0162(11) Uani 1 1 d . . . . .
O12 O 0.2409(5) 0.0340(4) 0.5522(4) 0.0129(10) Uani 1 1 d . . . . .
O22 O 0.3346(5) 0.3112(4) 0.4963(4) 0.0128(10) Uani 1 1 d . . . . .
C1 C 0.0662(7) 0.0833(7) 1.0471(6) 0.0174(16) Uani 1 1 d . . . . .
Cl1 Cl 0.1487(2) 0.17982(19) 1.10390(15) 0.0280(5) Uani 1 1 d . . . . .
C2 C 0.0997(6) 0.0952(6) 0.9322(6) 0.0115(14) Uani 1 1 d . . . . .
C6 C -0.0296(7) -0.0071(6) 1.1187(5) 0.0113(14) Uani 1 1 d . . . . .
O6 O -0.0651(5) -0.0253(4) 1.2233(4) 0.0141(10) Uani 1 1 d . . . . .
C11 C 0.1198(7) -0.0959(6) 0.4801(5) 0.0114(14) Uani 1 1 d . . . . .
Cl11 Cl 0.26248(18) -0.20885(18) 0.45386(16) 0.0234(4) Uani 1 1 d . . . . .
C12 C 0.1308(7) 0.0099(6) 0.5262(5) 0.0103(14) Uani 1 1 d . . . . .
C16 C -0.0063(7) -0.1116(6) 0.4525(5) 0.0104(13) Uani 1 1 d . U . . .
O16 O -0.0269(5) -0.2037(4) 0.4110(4) 0.0129(10) Uani 1 1 d . . . . .
C21 C 0.4659(7) 0.4944(6) 0.3969(5) 0.0107(14) Uani 1 1 d . . . . .
Cl21 Cl 0.42609(18) 0.49020(16) 0.27401(13) 0.0170(4) Uani 1 1 d . . . . .
C22 C 0.4117(7) 0.4043(7) 0.4912(6) 0.0141(15) Uani 1 1 d . . . . .
C26 C 0.5528(6) 0.5916(6) 0.3987(5) 0.0093(13) Uani 1 1 d . . . . .
O26 O 0.6074(5) 0.6760(4) 0.3185(4) 0.0138(10) Uani 1 1 d . . . . .
S1D S 0.1189(3) 0.5100(3) 0.7131(3) 0.0020(7) Uani 0.5 1 d D U P . .
S1D' S 0.1119(11) 0.5108(9) 0.6811(10) 0.123(4) Uani 0.5 1 d D U P . .
C1D C 0.0942(12) 0.5042(12) 0.8580(9) 0.067(3) Uani 1 1 d . U . . .
H1D1 H 0.1124 0.5890 0.8705 0.100 Uiso 1 1 calc R U . . .
H1D2 H -0.0047 0.4822 0.8992 0.100 Uiso 1 1 calc R U . . .
H1D3 H 0.1614 0.4381 0.8843 0.100 Uiso 1 1 calc R U . . .
C2D' C -0.027(3) 0.622(3) 0.726(4) 0.052(8) Uani 0.25 1 d D U P . .
C2D C -0.0369(12) 0.6081(12) 0.6867(11) 0.034(3) Uani 0.75 1 d D U P . .
S11D S 0.46406(18) -0.08188(17) 0.65008(14) 0.0156(4) Uani 1 1 d . . . . .
C11D C 0.3382(7) -0.2019(7) 0.7268(6) 0.0204(17) Uani 1 1 d . . . . .
H11A H 0.3707 -0.2847 0.7013 0.031 Uiso 1 1 calc R U . . .
H11B H 0.3313 -0.2127 0.8065 0.031 Uiso 1 1 calc R U . . .
H11C H 0.2437 -0.1743 0.7150 0.031 Uiso 1 1 calc R U . . .
C12D C 0.6055(7) -0.1374(7) 0.7138(6) 0.0177(16) Uani 1 1 d . . . . .
H12A H 0.6521 -0.2172 0.6884 0.027 Uiso 1 1 calc R U . . .
H12B H 0.6763 -0.0706 0.6930 0.027 Uiso 1 1 calc R U . . .
H12C H 0.5658 -0.1548 0.7951 0.027 Uiso 1 1 calc R U . . .
S100 S 0.3631(2) 0.8253(2) 0.03914(18) 0.0329(5) Uani 1 1 d . . . . .
O100 O 0.4279(7) 0.7127(6) -0.0220(5) 0.0507(18) Uani 1 1 d . . . . .
C101 C 0.2181(9) 0.7626(9) 0.1539(8) 0.045(2) Uani 1 1 d . . . . .
H10A H 0.1729 0.8317 0.1959 0.067 Uiso 1 1 calc R U . . .
H10B H 0.1470 0.7302 0.1260 0.067 Uiso 1 1 calc R U . . .
H10C H 0.2547 0.6916 0.2027 0.067 Uiso 1 1 calc R U . . .
C102 C 0.4855(10) 0.8422(10) 0.1143(8) 0.044(2) Uani 1 1 d . . . . .
H10D H 0.4507 0.9134 0.1560 0.066 Uiso 1 1 calc R U . . .
H10E H 0.4934 0.7613 0.1663 0.066 Uiso 1 1 calc R U . . .
H10F H 0.5801 0.8613 0.0620 0.066 Uiso 1 1 calc R U . . .
O1W O 0.3112(8) 0.4620(8) 0.0558(7) 0.069(2) Uani 1 1 d G . . . .
H1WA H 0.3834 0.4060 0.0410 0.104 Uiso 1 1 d G U . . .
H1WB H 0.3420 0.5402 0.0349 0.104 Uiso 1 1 d G 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 O11D 2.260(5) . ?
Er1 O1D 2.294(5) . ?
Er1 O22 2.343(4) . ?
Er1 O6 2.349(4) 2_557 ?
Er1 O12 2.354(4) . ?
Er1 O2 2.364(4) . ?
Er1 O26 2.371(4) 2_666 ?
Er1 O16 2.375(4) 2_556 ?
O1D S1D' 1.441(10) . ?
O1D S1D 1.530(5) . ?
O11D S11D 1.533(5) . ?
O2 C2 1.254(8) . ?
O12 C12 1.272(7) . ?
O22 C22 1.276(7) . ?
C1 C2 1.386(9) . ?
C1 C6 1.397(9) . ?
C1 Cl1 1.732(7) . ?
C2 C6 1.540(9) 2_557 ?
C6 O6 1.255(7) . ?
C6 C2 1.540(9) 2_557 ?
O6 Er1 2.349(4) 2_557 ?
C11 C12 1.385(9) . ?
C11 C16 1.404(9) . ?
C11 Cl11 1.730(7) . ?
C12 C16 1.530(9) 2_556 ?
C16 O16 1.251(7) . ?
C16 C12 1.530(9) 2_556 ?
O16 Er1 2.375(4) 2_556 ?
C21 C22 1.380(9) . ?
C21 C26 1.402(8) . ?
C21 Cl21 1.726(6) . ?
C22 C26 1.547(9) 2_666 ?
C26 O26 1.240(7) . ?
C26 C22 1.547(9) 2_666 ?
O26 Er1 2.371(4) 2_666 ?
S1D C2D' 1.740(17) . ?
S1D C1D 1.779(12) . ?
S1D C2D 1.817(11) . ?
S1D' C2D 1.676(13) . ?
S1D' C2D' 1.737(18) . ?
S1D' C1D 2.196(16) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D' C2D 0.58(4) . ?
S11D C12D 1.783(7) . ?
S11D C11D 1.787(7) . ?
C11D H11A 0.9800 . ?
C11D H11B 0.9800 . ?
C11D H11C 0.9800 . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
S100 O100 1.528(7) . ?
S100 C102 1.770(9) . ?
S100 C101 1.782(8) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8700 . ?

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
O11D Er1 O1D 149.53(17) . . ?
O11D Er1 O22 101.50(16) . . ?
O1D Er1 O22 84.99(17) . . ?
O11D Er1 O6 86.30(16) . 2_557 ?
O1D Er1 O6 102.41(16) . 2_557 ?
O22 Er1 O6 151.06(15) . 2_557 ?
O11D Er1 O12 73.53(16) . . ?
O1D Er1 O12 136.84(17) . . ?
O22 Er1 O12 80.51(15) . . ?
O6 Er1 O12 75.03(15) 2_557 . ?
O11D Er1 O2 80.13(17) . . ?
O1D Er1 O2 76.79(18) . . ?
O22 Er1 O2 141.60(14) . . ?
O6 Er1 O2 66.93(14) 2_557 . ?
O12 Er1 O2 134.66(15) . . ?
O11D Er1 O26 78.57(16) . 2_666 ?
O1D Er1 O26 76.68(16) . 2_666 ?
O22 Er1 O26 67.22(14) . 2_666 ?
O6 Er1 O26 141.60(15) 2_557 2_666 ?
O12 Er1 O26 131.60(15) . 2_666 ?
O2 Er1 O26 75.75(15) . 2_666 ?
O11D Er1 O16 138.53(15) . 2_556 ?
O1D Er1 O16 71.48(16) . 2_556 ?
O22 Er1 O16 82.99(15) . 2_556 ?
O6 Er1 O16 73.28(15) 2_557 2_556 ?
O12 Er1 O16 66.55(15) . 2_556 ?
O2 Er1 O16 121.19(15) . 2_556 ?
O26 Er1 O16 137.87(15) 2_666 2_556 ?
S1D' O1D S1D 16.3(5) . . ?
S1D' O1D Er1 137.1(5) . . ?
S1D O1D Er1 136.0(3) . . ?
S11D O11D Er1 132.3(3) . . ?
C2 O2 Er1 121.4(4) . . ?
C12 O12 Er1 120.2(4) . . ?
C22 O22 Er1 120.6(4) . . ?
C2 C1 C6 121.7(6) . . ?
C2 C1 Cl1 119.2(5) . . ?
C6 C1 Cl1 119.0(5) . . ?
O2 C2 C1 125.8(6) . . ?
O2 C2 C6 114.8(6) . 2_557 ?
C1 C2 C6 119.5(6) . 2_557 ?
O6 C6 C1 126.1(6) . . ?
O6 C6 C2 115.2(5) . 2_557 ?
C1 C6 C2 118.8(6) . 2_557 ?
C6 O6 Er1 121.7(4) . 2_557 ?
C12 C11 C16 120.4(6) . . ?
C12 C11 Cl11 120.4(5) . . ?
C16 C11 Cl11 119.2(5) . . ?
O12 C12 C11 125.2(6) . . ?
O12 C12 C16 114.1(5) . 2_556 ?
C11 C12 C16 120.7(6) . 2_556 ?
O16 C16 C11 125.2(6) . . ?
O16 C16 C12 115.9(5) . 2_556 ?
C11 C16 C12 118.9(6) . 2_556 ?
C16 O16 Er1 119.4(4) . 2_556 ?
C22 C21 C26 121.1(6) . . ?
C22 C21 Cl21 120.3(5) . . ?
C26 C21 Cl21 118.6(5) . . ?
O22 C22 C21 125.2(6) . . ?
O22 C22 C26 114.6(5) . 2_666 ?
C21 C22 C26 120.2(6) . 2_666 ?
O26 C26 C21 126.0(6) . . ?
O26 C26 C22 115.4(5) . 2_666 ?
C21 C26 C22 118.7(5) . 2_666 ?
C26 O26 Er1 120.7(4) . 2_666 ?
O1D S1D C2D' 115.6(15) . . ?
O1D S1D C1D 105.3(5) . . ?
C2D' S1D C1D 86.1(15) . . ?
O1D S1D C2D 103.1(5) . . ?
C2D' S1D C2D 18.7(14) . . ?
C1D S1D C2D 103.2(6) . . ?
O1D S1D' C2D 114.8(8) . . ?
O1D S1D' C2D' 121.0(16) . . ?
C2D S1D' C2D' 19.6(14) . . ?
O1D S1D' C1D 90.4(7) . . ?
C2D S1D' C1D 92.4(7) . . ?
C2D' S1D' C1D 74.3(15) . . ?
S1D C1D S1D' 3.1(3) . . ?
S1D C1D H1D1 109.5 . . ?
S1D' C1D H1D1 110.5 . . ?
S1D C1D H1D2 109.5 . . ?
S1D' C1D H1D2 106.4 . . ?
H1D1 C1D H1D2 109.5 . . ?
S1D C1D H1D3 109.5 . . ?
S1D' C1D H1D3 111.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C2D C2D' S1D' 74.3(16) . . ?
C2D C2D' S1D 88.2(16) . . ?
S1D' C2D' S1D 14.2(4) . . ?
C2D' C2D S1D' 86.1(16) . . ?
C2D' C2D S1D 73.1(15) . . ?
S1D' C2D S1D 13.4(4) . . ?
O11D S11D C12D 103.5(3) . . ?
O11D S11D C11D 104.6(3) . . ?
C12D S11D C11D 98.6(3) . . ?
S11D C11D H11A 109.5 . . ?
S11D C11D H11B 109.5 . . ?
H11A C11D H11B 109.5 . . ?
S11D C11D H11C 109.5 . . ?
H11A C11D H11C 109.5 . . ?
H11B C11D H11C 109.5 . . ?
S11D C12D H12A 109.5 . . ?
S11D C12D H12B 109.5 . . ?
H12A C12D H12B 109.5 . . ?
S11D C12D H12C 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
O100 S100 C102 104.8(4) . . ?
O100 S100 C101 106.4(4) . . ?
C102 S100 C101 98.6(5) . . ?
S100 C101 H10A 109.5 . . ?
S100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
S100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
S100 C102 H10D 109.5 . . ?
S100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
S100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?

_refine_diff_density_max         1.698
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.186


# start Validation Reply Form
_vrf_PLAT220_shelx_Sam_IP30      
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 7.1 Ratio
RESPONSE: It refers to the thermal ellipsoids of particular atoms 
in our structure.
;
# end Validation Reply Form

