# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2161860'
loop_
_audit_author_name
_audit_author_address
'Xiaoshuang Gou'
;Nankai University
China
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C9 H6 Br3 Er O9, 3(H2 O)'
_chemical_formula_sum            'C9 H12 Br3 Er O12'
_chemical_formula_weight         719.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1947(3)
_cell_length_b                   10.2230(3)
_cell_length_c                   11.0842(4)
_cell_angle_alpha                65.914(3)
_cell_angle_beta                 70.234(3)
_cell_angle_gamma                80.603(3)
_cell_volume                     894.75(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5820
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.7810
_cell_measurement_theta_min      2.1830
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.297
_exptl_absorpt_coefficient_mu    11.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark gray'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    2.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18945
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.874
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  51.40   0.60    7.00    --   20.00  54.00-122.43   74
  2  ω     59.00 107.00   0.60    7.00    --   20.00  54.00-122.43   80
  3  ω    -55.00 -28.00   0.60    7.00    --   20.00  54.00   0.00   45
  4  ω     35.00  83.00   0.60    7.00    --   20.00  54.00   0.00   80
  5  ω    -73.00 -10.00   0.60    7.00    --   20.00  54.00 120.00  105
  6  ω      8.00  33.80   0.60    7.00    --   20.00  54.00 120.00   43
  7  ω     39.00 108.60   0.60    7.00    --   20.00  54.00 120.00  116
  8  ω    -70.00 -44.20   0.60    7.00    --   20.00  54.00 -60.00   43
  9  ω    -44.00  21.40   0.60    7.00    --   20.00  54.00 -60.00  109
 10  ω     41.00  95.60   0.60    7.00    --   20.00  54.00 -60.00   91
 11  ω    -74.00 109.00   0.60    7.00    --   20.00  54.00  30.00  305
 12  ω     27.00  53.40   0.60    7.00    --   20.00  54.00-180.00   44
 13  ω     70.00  95.80   0.60    7.00    --   20.00  54.00-180.00   43
 14  ω    -73.00  72.80   0.60    7.00    --   20.00  54.00 -90.00  243
 15  ω    -69.00 -42.00   0.60    7.00    --   20.00  54.00  90.00   45
 16  ω    -16.00   8.60   0.60    7.00    --   20.00  54.00  90.00   41
 17  ω    -66.00  36.00   0.60    7.00    --   20.00  54.00 -30.00  170
 18  ω     48.00  90.60   0.60    7.00    --   20.00  54.00 -30.00   71
 19  ω    -72.00  10.20   0.60    7.00    --   20.00  54.00-150.00  137
 20  ω    -59.00  45.40   0.60    7.00    --   20.00  54.00 150.00  174
 21  ω    -60.00 -35.40   0.60    7.00    --   20.00  54.00  60.00   41
 22  ω     49.00  73.60   0.60    7.00    --   20.00  54.00  60.00   41
 23  ω     84.00 108.60   0.60    7.00    --   20.00  54.00  60.00   41
 24  ω    -67.00 -39.40   0.60    7.00    --   20.00  54.00-122.43   46
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0143211000
_diffrn_orient_matrix_UB_12      0.0585629000
_diffrn_orient_matrix_UB_13      -0.0648688000
_diffrn_orient_matrix_UB_21      0.0472179000
_diffrn_orient_matrix_UB_22      0.0305708000
_diffrn_orient_matrix_UB_23      0.0201676000
_diffrn_orient_matrix_UB_31      0.0655033000
_diffrn_orient_matrix_UB_32      -0.0376395000
_diffrn_orient_matrix_UB_33      -0.0281047000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3480
_reflns_number_total             4220
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Er01-H00c \\sim Er01-H00d
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O00B \\sim O00Q: within 5.34A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 5.34A
Uanis(O00Q) \\sim Ueq, Uanis(O00O) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O00Q(0.5) H00k(0.5) H00l(0.5) O2(0.5) H2a(0.5) H2b(0.5)
5.a Riding coordinates:
 O00B(H00a,H00b), O00C(H00c,H00d), O00D(H00e,H00f), O00I(H00g,H00h), O00O(H00i,
 H00j), O00Q(H00k,H00l), O2(H2a,H2b)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Er01 Er 0.29138(2) 0.25725(2) 0.75076(2) 0.01817(6) Uani 1 1 d D . . . .
Br02 Br 0.65380(6) 0.29185(5) 0.23108(5) 0.03471(13) Uani 1 1 d . . . . .
Br03 Br 0.27599(6) 0.45735(5) 1.14714(5) 0.03588(13) Uani 1 1 d . . . . .
Br04 Br 0.13848(6) 0.79896(5) 0.46561(6) 0.04535(16) Uani 1 1 d . . . . .
O005 O -0.0296(3) 0.6408(3) 1.1637(3) 0.0273(7) Uani 1 1 d . . . . .
O006 O -0.1198(3) 0.7533(3) 0.3644(3) 0.0234(7) Uani 1 1 d . . . . .
O007 O 0.2422(3) 0.4818(3) 0.5892(3) 0.0255(7) Uani 1 1 d . . . . .
O008 O 0.2591(3) 0.3478(3) 0.9261(3) 0.0252(7) Uani 1 1 d . . . . .
O009 O 0.4561(3) 0.2529(3) 0.5319(3) 0.0220(7) Uani 1 1 d . . . . .
O00A O 0.6726(3) -0.0242(3) 0.2611(3) 0.0242(7) Uani 1 1 d . . . . .
O00B O 0.5032(3) 0.4182(3) 0.6700(3) 0.0274(7) Uani 1 1 d . U . . .
H00A H 0.567830 0.412417 0.596242 0.041 Uiso 1 1 d R U . . .
H00B H 0.468670 0.504537 0.644962 0.041 Uiso 1 1 d R U . . .
O00C O 0.4941(4) 0.1350(3) 0.8388(3) 0.0398(9) Uani 1 1 d . . . . .
H00C H 0.531045 0.052103 0.842295 0.060 Uiso 1 1 d DR U . . .
H00D H 0.558635 0.168963 0.857245 0.060 Uiso 1 1 d DR U . . .
O00D O 0.1483(4) 0.0837(3) 0.9536(3) 0.0368(8) Uani 1 1 d . . . . .
H00E H 0.133312 0.108446 1.022235 0.055 Uiso 1 1 d R U . . .
H00F H 0.202062 0.005196 0.972955 0.055 Uiso 1 1 d R U . . .
C00E C 0.1197(5) 0.4796(4) 1.0638(4) 0.0193(9) Uani 1 1 d . . . . .
C00F C 0.0612(5) 0.6302(4) 0.4836(4) 0.0227(10) Uani 1 1 d . . . . .
C00G C -0.0588(5) 0.6403(4) 0.4298(4) 0.0189(9) Uani 1 1 d . . . . .
C00H C 0.1411(5) 0.4171(4) 0.9690(4) 0.0191(9) Uani 1 1 d . . . . .
O00I O -0.0014(4) -0.0825(5) 0.7893(4) 0.0795(15) Uani 1 1 d . . . . .
H00G H 0.003194 0.008268 0.750560 0.119 Uiso 1 1 d R U . . .
H00H H 0.076654 -0.112952 0.738840 0.119 Uiso 1 1 d R U . . .
C00J C 0.4801(5) 0.1390(4) 0.5089(4) 0.0201(9) Uani 1 1 d . . . . .
C00K C 0.5671(5) 0.1271(4) 0.3835(4) 0.0217(10) Uani 1 1 d . . . . .
C00L C -0.0098(5) 0.5680(4) 1.0920(4) 0.0191(9) Uani 1 1 d . . . . .
C00M C 0.5930(5) -0.0048(4) 0.3692(4) 0.0176(9) Uani 1 1 d . . . . .
C00N C 0.1271(5) 0.4990(4) 0.5470(4) 0.0201(9) Uani 1 1 d . . . . .
O00O O 0.7393(5) 0.1885(4) 0.9224(5) 0.0889(16) Uani 1 1 d . U . . .
H00I H 0.790248 0.258658 0.903590 0.133 Uiso 1 1 d R U . . .
H00J H 0.655328 0.187848 0.995980 0.133 Uiso 1 1 d R U . . .
O00Q O 0.4275(12) 0.1488(11) 1.1117(11) 0.081(3) Uani 0.5 1 d . U P A 2
H00K H 0.339189 0.182114 1.102651 0.121 Uiso 0.5 1 d R U P A 2
H00L H 0.444839 0.171924 1.170921 0.121 Uiso 0.5 1 d R U P A 2
O2 O 0.3377(10) 0.1008(10) 1.1849(11) 0.059(3) Uani 0.5 1 d . . P B 1
H2A H 0.238987 0.125724 1.177365 0.088 Uiso 0.5 1 d R U P B 1
H2B H 0.292597 0.016354 1.261395 0.088 Uiso 0.5 1 d R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er01 O005 2.494(3) 2_567 ?
Er01 O006 2.379(3) 2_566 ?
Er01 O007 2.353(3) . ?
Er01 O008 2.390(3) . ?
Er01 O009 2.400(3) . ?
Er01 O00A 2.402(3) 2_656 ?
Er01 O00B 2.443(3) . ?
Er01 O00C 2.337(3) . ?
Er01 O00D 2.332(3) . ?
Br02 C00K 1.879(4) . ?
Br03 C00E 1.895(4) . ?
Br04 C00F 1.883(4) . ?
O005 C00L 1.249(4) . ?
O006 C00G 1.246(4) . ?
O007 C00N 1.255(4) . ?
O008 C00H 1.256(4) . ?
O009 C00J 1.260(4) . ?
O00A C00M 1.250(4) . ?
O00B H00A 0.8511 . ?
O00B H00B 0.8515 . ?
O00C H00C 0.8504 . ?
O00C H00D 0.8497 . ?
O00D H00E 0.8577 . ?
O00D H00F 0.8581 . ?
C00E C00H 1.385(5) . ?
C00E C00L 1.400(5) . ?
C00F C00G 1.393(5) . ?
C00F C00N 1.383(5) . ?
C00G C00N 1.540(5) 2_566 ?
C00H C00L 1.531(5) 2_567 ?
O00I H00G 0.8503 . ?
O00I H00H 0.8501 . ?
C00J C00K 1.393(5) . ?
C00J C00M 1.528(6) 2_656 ?
C00K C00M 1.395(5) . ?
O00O H00I 0.8357 . ?
O00O H00J 0.9122 . ?
O00Q H00K 0.8500 . ?
O00Q H00L 0.8498 . ?
O2 H2A 0.9242 . ?
O2 H2B 0.9579 . ?

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
O006 Er01 O005 68.26(9) 2_566 2_567 ?
O006 Er01 O008 132.22(9) 2_566 . ?
O006 Er01 O009 75.12(9) 2_566 . ?
O006 Er01 O00A 72.88(9) 2_566 2_656 ?
O006 Er01 O00B 130.16(10) 2_566 . ?
O007 Er01 O005 67.53(10) . 2_567 ?
O007 Er01 O006 66.83(9) . 2_566 ?
O007 Er01 O008 93.82(10) . . ?
O007 Er01 O009 76.25(10) . . ?
O007 Er01 O00A 130.18(10) . 2_656 ?
O007 Er01 O00B 69.38(10) . . ?
O008 Er01 O005 63.96(9) . 2_567 ?
O008 Er01 O009 144.81(10) . . ?
O008 Er01 O00A 135.60(10) . 2_656 ?
O008 Er01 O00B 72.49(9) . . ?
O009 Er01 O005 135.98(9) . 2_567 ?
O009 Er01 O00A 65.88(9) . 2_656 ?
O009 Er01 O00B 72.42(9) . . ?
O00A Er01 O005 122.02(9) 2_656 2_567 ?
O00A Er01 O00B 123.40(9) 2_656 . ?
O00B Er01 O005 114.51(9) . 2_567 ?
O00C Er01 O005 137.81(10) . 2_567 ?
O00C Er01 O006 143.68(10) . 2_566 ?
O00C Er01 O007 138.52(11) . . ?
O00C Er01 O008 79.34(10) . . ?
O00C Er01 O009 86.13(10) . . ?
O00C Er01 O00A 71.09(10) . 2_656 ?
O00C Er01 O00B 69.56(11) . . ?
O00D Er01 O005 70.51(10) . 2_567 ?
O00D Er01 O006 89.27(11) . 2_566 ?
O00D Er01 O007 136.96(10) . . ?
O00D Er01 O008 75.89(10) . . ?
O00D Er01 O009 133.47(10) . . ?
O00D Er01 O00A 67.65(10) . 2_656 ?
O00D Er01 O00B 140.15(11) . . ?
O00D Er01 O00C 81.37(11) . . ?
C00L O005 Er01 120.2(3) . 2_567 ?
C00G O006 Er01 119.4(3) . 2_566 ?
C00N O007 Er01 119.5(3) . . ?
C00H O008 Er01 124.1(3) . . ?
C00J O009 Er01 121.0(3) . . ?
C00M O00A Er01 121.8(3) . 2_656 ?
Er01 O00B H00A 109.3 . . ?
Er01 O00B H00B 109.1 . . ?
H00A O00B H00B 104.5 . . ?
Er01 O00C H00C 126.5 . . ?
Er01 O00C H00D 127.7 . . ?
H00C O00C H00D 104.5 . . ?
Er01 O00D H00E 109.5 . . ?
Er01 O00D H00F 109.7 . . ?
H00E O00D H00F 104.1 . . ?
C00H C00E Br03 119.5(3) . . ?
C00H C00E C00L 121.5(4) . . ?
C00L C00E Br03 118.9(3) . . ?
C00G C00F Br04 119.3(3) . . ?
C00N C00F Br04 119.3(3) . . ?
C00N C00F C00G 121.4(4) . . ?
O006 C00G C00F 126.2(4) . . ?
O006 C00G C00N 115.3(4) . 2_566 ?
C00F C00G C00N 118.6(4) . 2_566 ?
O008 C00H C00E 126.7(4) . . ?
O008 C00H C00L 115.2(3) . 2_567 ?
C00E C00H C00L 118.1(3) . 2_567 ?
H00G O00I H00H 104.5 . . ?
O009 C00J C00K 125.4(4) . . ?
O009 C00J C00M 115.9(4) . 2_656 ?
C00K C00J C00M 118.7(3) . 2_656 ?
C00J C00K Br02 119.3(3) . . ?
C00J C00K C00M 121.4(4) . . ?
C00M C00K Br02 119.2(3) . . ?
O005 C00L C00E 125.5(4) . . ?
O005 C00L C00H 114.5(3) . 2_567 ?
C00E C00L C00H 120.0(3) . 2_567 ?
O00A C00M C00J 115.2(3) . 2_656 ?
O00A C00M C00K 125.0(4) . . ?
C00K C00M C00J 119.8(3) . 2_656 ?
O007 C00N C00F 125.1(4) . . ?
O007 C00N C00G 115.1(4) . 2_566 ?
C00F C00N C00G 119.9(4) . 2_566 ?
H00I O00O H00J 105.6 . . ?
H00K O00Q H00L 109.5 . . ?
H2A O2 H2B 85.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er01 O005 C00L C00E -165.0(3) 2_567 . . . ?
Er01 O005 C00L C00H 16.0(5) 2_567 . . 2_567 ?
Er01 O006 C00G C00F 169.2(3) 2_566 . . . ?
Er01 O006 C00G C00N -11.7(4) 2_566 . . 2_566 ?
Er01 O007 C00N C00F 161.7(3) . . . . ?
Er01 O007 C00N C00G -18.4(4) . . . 2_566 ?
Er01 O008 C00H C00E -175.7(3) . . . . ?
Er01 O008 C00H C00L 4.2(5) . . . 2_567 ?
Er01 O009 C00J C00K 176.6(3) . . . . ?
Er01 O009 C00J C00M -3.8(5) . . . 2_656 ?
Er01 O00A C00M C00J -0.6(5) 2_656 . . 2_656 ?
Er01 O00A C00M C00K -180.0(3) 2_656 . . . ?
Br02 C00K C00M O00A 0.9(6) . . . . ?
Br02 C00K C00M C00J -178.5(3) . . . 2_656 ?
Br03 C00E C00H O008 -2.5(6) . . . . ?
Br03 C00E C00H C00L 177.6(3) . . . 2_567 ?
Br03 C00E C00L O005 3.6(6) . . . . ?
Br03 C00E C00L C00H -177.4(3) . . . 2_567 ?
Br04 C00F C00G O006 2.7(6) . . . . ?
Br04 C00F C00G C00N -176.4(3) . . . 2_566 ?
Br04 C00F C00N O007 -3.7(6) . . . . ?
Br04 C00F C00N C00G 176.4(3) . . . 2_566 ?
O009 C00J C00K Br02 -1.9(6) . . . . ?
O009 C00J C00K C00M 177.3(4) . . . . ?
C00G C00F C00N O007 174.7(4) . . . . ?
C00G C00F C00N C00G -5.1(7) . . . 2_566 ?
C00H C00E C00L O005 -171.6(4) . . . . ?
C00H C00E C00L C00H 7.3(7) . . . 2_567 ?
C00J C00K C00M O00A -178.3(4) . . . . ?
C00J C00K C00M C00J 2.4(7) . . . 2_656 ?
C00L C00E C00H O008 172.7(4) . . . . ?
C00L C00E C00H C00L -7.2(7) . . . 2_567 ?
C00M C00J C00K Br02 178.5(3) 2_656 . . . ?
C00M C00J C00K C00M -2.4(7) 2_656 . . . ?
C00N C00F C00G O006 -175.8(4) . . . . ?
C00N C00F C00G C00N 5.1(7) . . . 2_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.860
_oxdiff_exptl_absorpt_empirical_full_min 0.855
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2161869'
loop_
_audit_author_name
_audit_author_address
'Xiaoshuang Gou'
;Nankai University
China
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-04-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C9 H6 Cl3 Er O9, 3(H2 O)'
_chemical_formula_sum            'C9 H12 Cl3 Er O12'
_chemical_formula_weight         585.80
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1911(3)
_cell_length_b                   10.1363(3)
_cell_length_c                   11.0340(4)
_cell_angle_alpha                64.916(3)
_cell_angle_beta                 69.776(3)
_cell_angle_gamma                81.116(3)
_cell_volume                     873.58(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10903
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.3730
_cell_measurement_theta_min      2.2230
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    5.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark gray'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12981
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00 103.00   0.50    4.00    --   20.00  54.00   0.00  208
  2  ω    -70.00   0.00   0.50    4.00    --   20.00  54.00-150.00  140
  3  ω     76.00 102.00   0.50    4.00    --   20.00  54.00-150.00   52
  4  ω    -74.00  68.00   0.50    4.00    --   20.00  54.00 120.00  284
  5  ω     78.00 107.00   0.50    4.00    --   20.00  54.00 120.00   58
  6  ω    -74.00 -49.00   0.50    4.00    --   20.00  54.00 -90.00   50
  7  ω    -39.00  33.00   0.50    4.00    --   20.00  54.00 -90.00  144
  8  ω     70.00 102.00   0.50    4.00    --   20.00  54.00 -90.00   64
  9  ω    -70.00  -9.00   0.50    4.00    --   20.00  54.00 -30.00  122
 10  ω     23.00  48.00   0.50    4.00    --   20.00  54.00 -30.00   50
 11  ω     82.00 107.00   0.50    4.00    --   20.00  54.00 -30.00   50
 12  ω    -73.00 -33.00   0.50    4.00    --   20.00  54.00  60.00   80
 13  ω     -6.00  31.00   0.50    4.00    --   20.00  54.00  60.00   74
 14  ω    -44.00 -19.00   0.50    4.00    --   20.00  54.00-120.00   50
 15  ω    -16.00   9.00   0.50    4.00    --   20.00  54.00-120.00   50
 16  ω     55.00  80.00   0.50    4.00    --   20.00  54.00-120.00   50
 17  ω    -59.00  91.00   0.50    4.00    --   20.00  54.00 150.00  300
 18  ω     45.00  73.00   0.50    4.00    --   20.00  54.00-180.00   56
 19  ω    -62.00 -35.00   0.50    4.00    --   20.00  54.00   0.00   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0792846000
_diffrn_orient_matrix_UB_12      -0.0170328000
_diffrn_orient_matrix_UB_13      0.0208152000
_diffrn_orient_matrix_UB_21      0.0005138000
_diffrn_orient_matrix_UB_22      -0.0405936000
_diffrn_orient_matrix_UB_23      0.0703582000
_diffrn_orient_matrix_UB_31      -0.0218658000
_diffrn_orient_matrix_UB_32      0.0634997000
_diffrn_orient_matrix_UB_33      0.0142121000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3749
_reflns_number_total             3954
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0185
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+0.6485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O009 \\sim O00P: within 11.01A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 11.01A
Uanis(O00P) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O00P(0.5) H00K(0.5) H00L(0.5) O2(0.5) H2A(0.5) H2B(0.5)
4.a Riding coordinates:
 O00C(H00C,H00D), O00D(H00E,H00F), O00N(H00G,H00H), O00O(H00I,H00J), O00P(H00K,
 H00L), O2(H2A,H2B)
4.b Rotating group:
 O007(H00A,H00B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Er01 Er 0.28880(2) 0.25251(2) 0.75485(2) 0.01902(4) Uani 1 1 d . . . . .
Cl02 Cl 0.26564(9) 0.46497(9) 1.13558(9) 0.04003(19) Uani 1 1 d . . . . .
Cl03 Cl 0.65602(11) 0.28699(8) 0.24091(8) 0.0433(2) Uani 1 1 d . . . . .
Cl04 Cl 0.14645(11) 0.78965(8) 0.45198(11) 0.0476(2) Uani 1 1 d . . . . .
O005 O 0.6786(2) -0.0182(2) 0.2574(2) 0.0265(4) Uani 1 1 d . . . . .
O006 O 0.4563(2) 0.25411(19) 0.5326(2) 0.0250(4) Uani 1 1 d . . . . .
O007 O 0.5009(2) 0.4183(2) 0.6725(2) 0.0287(4) Uani 1 1 d . . . . .
H00A H 0.466509 0.508284 0.658234 0.043 Uiso 1 1 d R U . . .
H00B H 0.562415 0.426610 0.587975 0.043 Uiso 1 1 d R U . . .
O008 O 0.2571(2) 0.3443(2) 0.9298(2) 0.0270(4) Uani 1 1 d . . . . .
O009 O -0.1151(2) 0.7594(2) 0.3588(2) 0.0263(4) Uani 1 1 d . U . . .
O00A O -0.0258(2) 0.6465(2) 1.1583(2) 0.0298(4) Uani 1 1 d . . . . .
O00B O 0.2426(2) 0.4819(2) 0.5883(2) 0.0283(4) Uani 1 1 d . . . . .
O00C O 0.4942(3) 0.1278(2) 0.8394(3) 0.0375(5) Uani 1 1 d . . . . .
H00C H 0.506800 0.043959 0.835927 0.056 Uiso 1 1 d R U . . .
H00D H 0.469320 0.108959 0.927257 0.056 Uiso 1 1 d R U . . .
O00D O 0.1481(3) 0.0726(2) 0.9678(2) 0.0386(5) Uani 1 1 d . . . . .
H00E H 0.084095 0.096376 1.030628 0.058 Uiso 1 1 d R U . . .
H00F H 0.203345 -0.006214 0.988828 0.058 Uiso 1 1 d R U . . .
C00E C 0.1395(3) 0.4160(3) 0.9705(3) 0.0217(5) Uani 1 1 d . . . . .
C00F C 0.1209(3) 0.4813(3) 1.0628(3) 0.0223(5) Uani 1 1 d . . . . .
C00G C -0.0562(3) 0.6424(3) 0.4269(3) 0.0212(5) Uani 1 1 d . . . . .
C00H C -0.0083(3) 0.5715(3) 1.0892(3) 0.0213(5) Uani 1 1 d . . . . .
C00I C 0.4814(3) 0.1403(3) 0.5091(3) 0.0208(5) Uani 1 1 d . . . . .
C00J C 0.5710(3) 0.1306(3) 0.3828(3) 0.0260(6) Uani 1 1 d . . . . .
C00K C 0.0661(3) 0.6325(3) 0.4775(3) 0.0264(6) Uani 1 1 d . . . . .
C00L C 0.5959(3) -0.0015(3) 0.3665(3) 0.0208(5) Uani 1 1 d . . . . .
C00M C 0.1275(3) 0.4981(3) 0.5465(3) 0.0225(5) Uani 1 1 d . . . . .
O00N O -0.0015(4) 0.0830(4) 1.2250(4) 0.0821(10) Uani 1 1 d . . . . .
H00G H 0.101089 0.117686 1.212848 0.123 Uiso 1 1 d R U . . .
H00H H -0.026011 -0.021524 1.253508 0.123 Uiso 1 1 d R U . . .
O00O O 0.2774(5) -0.1935(3) 1.0734(4) 0.0875(12) Uani 1 1 d . . . . .
H00I H 0.366837 -0.224243 1.038906 0.131 Uiso 1 1 d R U . . .
H00J H 0.214927 -0.246003 1.071846 0.131 Uiso 1 1 d R U . . .
O00P O 0.5533(10) -0.1665(8) 0.8954(9) 0.079(2) Uani 0.5 1 d . U P A 2
H00K H 0.614925 -0.222179 0.938223 0.118 Uiso 0.5 1 d R U P A 2
H00L H 0.561225 -0.183649 0.824363 0.118 Uiso 0.5 1 d R U P A 2
O2 O 0.6536(9) -0.1096(7) 0.8183(9) 0.075(2) Uani 0.5 1 d . . P B 1
H2A H 0.691279 -0.170707 0.767485 0.112 Uiso 0.5 1 d R U P B 1
H2B H 0.656249 -0.188977 0.906735 0.112 Uiso 0.5 1 d R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er01 O005 2.4026(18) 2_656 ?
Er01 O006 2.3973(19) . ?
Er01 O007 2.4379(19) . ?
Er01 O008 2.3930(19) . ?
Er01 O009 2.3889(19) 2_566 ?
Er01 O00A 2.505(2) 2_567 ?
Er01 O00B 2.3611(19) . ?
Er01 O00C 2.348(2) . ?
Er01 O00D 2.348(2) . ?
Cl02 C00F 1.732(3) . ?
Cl03 C00J 1.734(3) . ?
Cl04 C00K 1.732(3) . ?
O005 C00L 1.247(3) . ?
O006 C00I 1.258(3) . ?
O007 H00A 0.8830 . ?
O007 H00B 0.8833 . ?
O008 C00E 1.264(3) . ?
O009 C00G 1.262(3) . ?
O00A C00H 1.246(3) . ?
O00B C00M 1.257(3) . ?
O00C H00C 0.8551 . ?
O00C H00D 0.8553 . ?
O00D H00E 0.8365 . ?
O00D H00F 0.8656 . ?
C00E C00F 1.386(4) . ?
C00E C00H 1.528(4) 2_567 ?
C00F C00H 1.408(4) . ?
C00G C00K 1.392(4) . ?
C00G C00M 1.531(4) 2_566 ?
C00I C00J 1.388(4) . ?
C00I C00L 1.539(4) 2_656 ?
C00J C00L 1.399(4) . ?
C00K C00M 1.391(4) . ?
O00N H00G 1.0028 . ?
O00N H00H 1.0075 . ?
O00O H00I 0.8500 . ?
O00O H00J 0.8499 . ?
O00P H00K 0.8503 . ?
O00P H00L 0.8499 . ?
O2 H2A 0.9547 . ?
O2 H2B 0.9716 . ?

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
O005 Er01 O007 124.15(7) 2_656 . ?
O005 Er01 O00A 121.71(7) 2_656 2_567 ?
O006 Er01 O005 66.11(6) . 2_656 ?
O006 Er01 O007 72.36(7) . . ?
O006 Er01 O00A 135.93(7) . 2_567 ?
O007 Er01 O00A 114.03(7) . 2_567 ?
O008 Er01 O005 136.79(7) . 2_656 ?
O008 Er01 O006 143.74(7) . . ?
O008 Er01 O007 71.45(7) . . ?
O008 Er01 O00A 64.09(6) . 2_567 ?
O009 Er01 O005 72.02(7) 2_566 2_656 ?
O009 Er01 O006 76.00(7) 2_566 . ?
O009 Er01 O007 130.95(7) 2_566 . ?
O009 Er01 O008 131.98(6) 2_566 . ?
O009 Er01 O00A 67.90(6) 2_566 2_567 ?
O00B Er01 O005 129.28(7) . 2_656 ?
O00B Er01 O006 75.74(7) . . ?
O00B Er01 O007 69.34(7) . . ?
O00B Er01 O008 93.51(7) . . ?
O00B Er01 O009 67.14(6) . 2_566 ?
O00B Er01 O00A 67.62(7) . 2_567 ?
O00C Er01 O005 71.04(7) . 2_656 ?
O00C Er01 O006 84.72(8) . . ?
O00C Er01 O007 69.50(7) . . ?
O00C Er01 O008 80.76(7) . . ?
O00C Er01 O009 142.72(7) . 2_566 ?
O00C Er01 O00A 139.25(8) . 2_567 ?
O00C Er01 O00B 138.08(7) . . ?
O00D Er01 O005 68.61(7) . 2_656 ?
O00D Er01 O006 134.73(7) . . ?
O00D Er01 O007 137.77(8) . . ?
O00D Er01 O008 75.07(7) . . ?
O00D Er01 O009 90.77(8) . 2_566 ?
O00D Er01 O00A 71.42(7) . 2_567 ?
O00D Er01 O00B 138.32(8) . . ?
O00D Er01 O00C 80.47(8) . . ?
C00L O005 Er01 121.55(16) . 2_656 ?
C00I O006 Er01 121.24(17) . . ?
Er01 O007 H00A 111.3 . . ?
Er01 O007 H00B 110.7 . . ?
H00A O007 H00B 103.0 . . ?
C00E O008 Er01 123.66(17) . . ?
C00G O009 Er01 118.49(16) . 2_566 ?
C00H O00A Er01 119.51(18) . 2_567 ?
C00M O00B Er01 119.16(17) . . ?
Er01 O00C H00C 109.9 . . ?
Er01 O00C H00D 109.4 . . ?
H00C O00C H00D 104.2 . . ?
Er01 O00D H00E 120.1 . . ?
Er01 O00D H00F 110.0 . . ?
H00E O00D H00F 121.3 . . ?
O008 C00E C00F 125.9(3) . . ?
O008 C00E C00H 115.2(2) . 2_567 ?
C00F C00E C00H 118.9(2) . 2_567 ?
C00E C00F Cl02 119.9(2) . . ?
C00E C00F C00H 120.9(2) . . ?
C00H C00F Cl02 119.0(2) . . ?
O009 C00G C00K 125.3(2) . . ?
O009 C00G C00M 115.8(2) . 2_566 ?
C00K C00G C00M 118.9(2) . 2_566 ?
O00A C00H C00E 115.2(2) . 2_567 ?
O00A C00H C00F 125.0(3) . . ?
C00F C00H C00E 119.9(2) . 2_567 ?
O006 C00I C00J 125.8(2) . . ?
O006 C00I C00L 115.6(2) . 2_656 ?
C00J C00I C00L 118.6(2) . 2_656 ?
C00I C00J Cl03 118.97(19) . . ?
C00I C00J C00L 122.2(2) . . ?
C00L C00J Cl03 118.9(2) . . ?
C00G C00K Cl04 119.9(2) . . ?
C00M C00K Cl04 119.0(2) . . ?
C00M C00K C00G 121.1(2) . . ?
O005 C00L C00I 115.5(2) . 2_656 ?
O005 C00L C00J 125.3(2) . . ?
C00J C00L C00I 119.3(2) . 2_656 ?
O00B C00M C00G 115.7(2) . 2_566 ?
O00B C00M C00K 124.3(2) . . ?
C00K C00M C00G 120.0(2) . 2_566 ?
H00G O00N H00H 124.6 . . ?
H00I O00O H00J 104.5 . . ?
H00K O00P H00L 109.5 . . ?
H2A O2 H2B 92.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er01 O005 C00L C00I 0.4(3) 2_656 . . 2_656 ?
Er01 O005 C00L C00J 179.8(2) 2_656 . . . ?
Er01 O006 C00I C00J 177.3(2) . . . . ?
Er01 O006 C00I C00L -2.7(3) . . . 2_656 ?
Er01 O008 C00E C00F -174.5(2) . . . . ?
Er01 O008 C00E C00H 5.8(3) . . . 2_567 ?
Er01 O009 C00G C00K 168.1(2) 2_566 . . . ?
Er01 O009 C00G C00M -11.6(3) 2_566 . . 2_566 ?
Er01 O00A C00H C00E 16.5(3) 2_567 . . 2_567 ?
Er01 O00A C00H C00F -164.4(2) 2_567 . . . ?
Er01 O00B C00M C00G -17.8(3) . . . 2_566 ?
Er01 O00B C00M C00K 163.5(2) . . . . ?
Cl02 C00F C00H O00A 2.6(4) . . . . ?
Cl02 C00F C00H C00E -178.26(19) . . . 2_567 ?
Cl03 C00J C00L O005 1.7(4) . . . . ?
Cl03 C00J C00L C00I -178.9(2) . . . 2_656 ?
Cl04 C00K C00M O00B -2.6(4) . . . . ?
Cl04 C00K C00M C00G 178.7(2) . . . 2_566 ?
O006 C00I C00J Cl03 -1.0(4) . . . . ?
O006 C00I C00J C00L 178.5(3) . . . . ?
O008 C00E C00F Cl02 -1.3(4) . . . . ?
O008 C00E C00F C00H 173.2(3) . . . . ?
O009 C00G C00K Cl04 1.6(4) . . . . ?
O009 C00G C00K C00M -177.2(3) . . . . ?
C00E C00F C00H O00A -171.9(3) . . . . ?
C00E C00F C00H C00E 7.2(4) . . . 2_567 ?
C00G C00K C00M O00B 176.2(3) . . . . ?
C00G C00K C00M C00G -2.5(4) . . . 2_566 ?
C00H C00E C00F Cl02 178.37(19) 2_567 . . . ?
C00H C00E C00F C00H -7.1(4) 2_567 . . . ?
C00I C00J C00L O005 -177.8(3) . . . . ?
C00I C00J C00L C00I 1.6(5) . . . 2_656 ?
C00L C00I C00J Cl03 178.92(19) 2_656 . . . ?
C00L C00I C00J C00L -1.5(4) 2_656 . . . ?
C00M C00G C00K Cl04 -178.7(2) 2_566 . . . ?
C00M C00G C00K C00M 2.4(4) 2_566 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.562
_oxdiff_exptl_absorpt_empirical_full_min 0.825
