# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2165479'
loop_
_audit_author_name
_audit_author_address
'Xiaoshuang Gou'
;Nankai University
China
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_audit_creation_date             2023-06-26
_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        ?
_chemical_formula_moiety         'C24 H18 Cl2 Er N O8'
_chemical_formula_sum            'C24 H18 Cl2 Er N O8'
_chemical_formula_weight         686.55
_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'
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'

_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                   10.5489(3)
_cell_length_b                   11.2090(3)
_cell_length_c                   11.2509(3)
_cell_angle_alpha                84.919(2)
_cell_angle_beta                 68.177(2)
_cell_angle_gamma                82.378(2)
_cell_volume                     1222.97(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8553
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.8060
_cell_measurement_theta_min      1.8900
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    3.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71455
_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 violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16874
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  24.00   0.50    5.00    --   20.00  54.00-150.00   52
  2  ω     73.00  99.00   0.50    5.00    --   20.00  54.00-150.00   52
  3  ω    -73.00 -31.00   0.50    5.00    --   20.00  54.00  90.00   84
  4  ω    -22.00  28.00   0.50    5.00    --   20.00  54.00  90.00  100
  5  ω     59.00  85.00   0.50    5.00    --   20.00  54.00  90.00   52
  6  ω    -73.00 -10.00   0.50    5.00    --   20.00  54.00 -60.00  126
  7  ω      1.00  27.00   0.50    5.00    --   20.00  54.00 -60.00   52
  8  ω     54.00  81.00   0.50    5.00    --   20.00  54.00 -60.00   54
  9  ω    -71.00  17.00   0.50    5.00    --   20.00  54.00-120.00  176
 10  ω      7.00  32.00   0.50    5.00    --   20.00  54.00-180.00   50
 11  ω     45.00  76.00   0.50    5.00    --   20.00  54.00-180.00   62
 12  ω    -69.00  37.00   0.50    5.00    --   20.00  54.00 120.00  212
 13  ω    -66.00 100.50   0.50    5.00    --   20.00  54.00 -30.00  333
 14  ω    -71.00  71.00   0.50    5.00    --   20.00  54.00  30.00  284
 15  ω     40.00  67.00   0.50    5.00    --   20.00  54.00  60.00   54
 16  ω    -62.00 -24.00   0.50    5.00    --   20.00  54.00 150.00   76
 17  ω    -67.00 -40.00   0.50    5.00    --   20.00  54.00-150.00   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      -0.0388812000
_diffrn_orient_matrix_UB_12      0.0527328000
_diffrn_orient_matrix_UB_13      -0.0128432000
_diffrn_orient_matrix_UB_21      0.0571744000
_diffrn_orient_matrix_UB_22      0.0329740000
_diffrn_orient_matrix_UB_23      -0.0141192000
_diffrn_orient_matrix_UB_31      0.0229588000
_diffrn_orient_matrix_UB_32      -0.0146773000
_diffrn_orient_matrix_UB_33      -0.0652373000
_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                4345
_reflns_number_total             5020
_reflns_odcompleteness_completeness 99.20
_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         0.778
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.030
_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)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: C23(0.23) H23A(0.23) H23B(0.23) H23C(0.23) C1A(0.77) H1AA(0.77)
 H1AB(0.77) H1AC(0.77)
3.a Riding coordinates:
 O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C7(H7), C9(H9), C22(H22), C6(H6), C13(H13), C5(H5),
 C11(H11), C12(H12)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_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
Er1 Er 0.64890(2) 0.13491(2) 0.39270(2) 0.02295(6) Uani 1 1 d . . . . .
Cl1 Cl 0.66782(11) 0.47555(9) 0.68650(11) 0.0442(3) Uani 1 1 d . . . . .
Cl2 Cl 1.18412(10) 0.16454(10) 0.27339(11) 0.0461(3) Uani 1 1 d . . . . .
O2 O 1.2723(2) -0.0149(2) 0.4558(2) 0.0266(6) Uani 1 1 d . . . . .
O1 O 0.8873(2) 0.1377(2) 0.3513(2) 0.0287(6) Uani 1 1 d . . . . .
O8 O 0.4856(2) 0.1071(2) 0.2957(2) 0.0304(6) Uani 1 1 d . . . . .
H8A H 0.421335 0.069687 0.348965 0.046 Uiso 1 1 d R U . . .
H8B H 0.558435 0.070397 0.238875 0.046 Uiso 1 1 d R U . . .
O3 O 0.6618(3) 0.2948(2) 0.5054(3) 0.0338(7) Uani 1 1 d . . . . .
O4 O 0.4769(3) 0.6847(2) 0.6444(2) 0.0337(7) Uani 1 1 d . . . . .
O6 O 0.4557(2) 0.1134(2) 0.5671(2) 0.0354(7) Uani 1 1 d . . . . .
O7 O 0.7575(3) 0.1892(2) 0.1789(2) 0.0358(7) Uani 1 1 d . . . . .
O5 O 0.2651(3) 0.0518(2) 0.7076(3) 0.0346(7) Uani 1 1 d . . . . .
C17 C 0.5764(4) 0.4877(3) 0.5854(4) 0.0274(9) Uani 1 1 d . . . . .
C18 C 0.4928(4) 0.5931(3) 0.5806(3) 0.0258(8) Uani 1 1 d . . . . .
C2 C 0.3153(4) 0.2478(3) 0.7301(4) 0.0287(9) Uani 1 1 d . . . . .
C15 C 0.2215(4) 0.3362(3) 0.7044(4) 0.0317(9) Uani 1 1 d . . . . .
C1 C 0.3474(4) 0.1304(3) 0.6640(3) 0.0256(8) Uani 1 1 d . . . . .
C19 C 0.9455(3) 0.0778(3) 0.4184(3) 0.0243(8) Uani 1 1 d . . . . .
C21 C 1.1460(3) -0.0003(3) 0.4699(3) 0.0229(8) Uani 1 1 d . . . . .
C20 C 1.0867(4) 0.0747(3) 0.3970(4) 0.0278(9) Uani 1 1 d . . . . .
C3 C 0.3718(4) 0.2616(3) 0.8225(4) 0.0338(10) Uani 1 1 d . . . . .
C16 C 0.5890(4) 0.3931(3) 0.5095(4) 0.0261(9) Uani 1 1 d . . . . .
C4 C 0.4569(5) 0.1701(4) 0.8591(4) 0.0503(12) Uani 1 1 d . . . . .
H4 H 0.483160 0.098028 0.816925 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1888(5) 0.4475(4) 0.7689(4) 0.0456(12) Uani 1 1 d . . . . .
C14 C 0.1517(5) 0.3200(4) 0.6220(4) 0.0439(11) Uani 1 1 d . . . . .
H14 H 0.175655 0.250692 0.575375 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3356(5) 0.3720(4) 0.8888(4) 0.0443(11) Uani 1 1 d . . . . .
C7 C 0.3896(5) 0.3840(4) 0.9853(5) 0.0593(14) Uani 1 1 d . . . . .
H7 H 0.369788 0.456486 1.026231 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2481(5) 0.4624(4) 0.8570(5) 0.0584(14) Uani 1 1 d . . . . .
H9 H 0.228784 0.535686 0.896462 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7842(4) 0.1343(4) 0.0815(4) 0.0481(12) Uani 1 1 d . . . . .
H22 H 0.730432 0.072725 0.088446 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4681(6) 0.2940(5) 1.0188(5) 0.0667(16) Uani 1 1 d . . . . .
H6 H 0.500312 0.303263 1.083612 0.080 Uiso 1 1 calc R U . . .
C13 C 0.0520(5) 0.4021(4) 0.6093(5) 0.0654(15) Uani 1 1 d . . . . .
H13 H 0.004262 0.386655 0.558484 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5012(6) 0.1857(5) 0.9553(5) 0.0675(16) Uani 1 1 d . . . . .
H5 H 0.554834 0.122835 0.979552 0.081 Uiso 1 1 calc R U . . .
C11 C 0.0872(6) 0.5343(4) 0.7470(5) 0.0689(16) Uani 1 1 d . . . . .
H11 H 0.067520 0.608238 0.785082 0.083 Uiso 1 1 calc R U . . .
C12 C 0.0191(6) 0.5120(5) 0.6728(6) 0.0772(18) Uani 1 1 d . . . . .
H12 H -0.049648 0.568638 0.663108 0.093 Uiso 1 1 calc R U . . .
C23 C 0.866(4) 0.282(3) -0.075(3) 0.131(15) Uani 0.23 1 d . . P A 2
H23A H 0.776451 0.304039 -0.079600 0.196 Uiso 0.23 1 calc R U P A 2
H23B H 0.934886 0.291981 -0.158460 0.196 Uiso 0.23 1 calc R U P A 2
H23C H 0.878399 0.332312 -0.016552 0.196 Uiso 0.23 1 calc R U P A 2
N1A N 0.8770(5) 0.1514(4) -0.0282(4) 0.0727(14) Uani 1 1 d . . . . .
C24 C 0.8995(7) 0.0882(6) -0.1422(5) 0.124(3) Uani 1 1 d . . . . .
H24A H 0.855808 0.015304 -0.118427 0.185 Uiso 1 1 calc R U . . .
H24B H 0.996344 0.068915 -0.186900 0.185 Uiso 1 1 calc R U . . .
H24C H 0.861385 0.138480 -0.196981 0.185 Uiso 1 1 calc R U . . .
C1A C 0.9824(9) 0.2310(9) -0.0339(9) 0.130(5) Uani 0.77 1 d . . P A 1
H1AA H 0.967140 0.306697 -0.076180 0.195 Uiso 0.77 1 calc R U P A 1
H1AB H 1.072421 0.192872 -0.080675 0.195 Uiso 0.77 1 calc R U P A 1
H1AC H 0.975428 0.244493 0.051514 0.195 Uiso 0.77 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 O2 2.399(2) 2_756 ?
Er1 O1 2.386(2) . ?
Er1 O8 2.420(2) . ?
Er1 H8B 2.4620 . ?
Er1 O3 2.331(2) . ?
Er1 O4 2.361(2) 2_666 ?
Er1 O6 2.266(2) . ?
Er1 O7 2.312(3) . ?
Er1 O5 2.373(2) 2_656 ?
Cl1 C17 1.731(4) . ?
Cl2 C20 1.723(3) . ?
O2 C21 1.271(4) . ?
O1 C19 1.243(4) . ?
O8 H8A 0.8503 . ?
O8 H8B 0.8755 . ?
O3 C16 1.250(4) . ?
O4 C18 1.261(4) . ?
O6 C1 1.258(4) . ?
O7 C22 1.225(5) . ?
O5 C1 1.257(4) . ?
C17 C18 1.387(5) . ?
C17 C16 1.382(5) . ?
C18 C16 1.545(5) 2_666 ?
C2 C15 1.395(5) . ?
C2 C1 1.506(5) . ?
C2 C3 1.405(5) . ?
C15 C10 1.436(5) . ?
C15 C14 1.416(5) . ?
C19 C21 1.547(4) 2_756 ?
C19 C20 1.414(4) . ?
C21 C20 1.375(5) . ?
C3 C4 1.409(6) . ?
C3 C8 1.435(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(6) . ?
C10 C9 1.386(6) . ?
C10 C11 1.426(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.344(6) . ?
C8 C7 1.424(6) . ?
C8 C9 1.393(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.337(6) . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C22 N1A 1.276(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.401(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.416(6) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.345(7) . ?
C12 H12 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 N1A 1.51(3) . ?
N1A C24 1.447(6) . ?
N1A C1A 1.496(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?

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
O2 Er1 O8 132.81(8) 2_756 . ?
O2 Er1 H8B 129.1 2_756 . ?
O1 Er1 O2 66.09(8) . 2_756 ?
O1 Er1 O8 143.79(8) . . ?
O1 Er1 H8B 124.1 . . ?
O8 Er1 H8B 20.6 . . ?
O3 Er1 O2 83.48(8) . 2_756 ?
O3 Er1 O1 74.37(8) . . ?
O3 Er1 O8 130.55(8) . . ?
O3 Er1 H8B 145.9 . . ?
O3 Er1 O4 67.02(8) . 2_666 ?
O3 Er1 O5 152.90(9) . 2_656 ?
O4 Er1 O2 145.90(8) 2_666 2_756 ?
O4 Er1 O1 118.13(8) 2_666 . ?
O4 Er1 O8 65.97(8) 2_666 . ?
O4 Er1 H8B 78.9 2_666 . ?
O4 Er1 O5 136.47(9) 2_666 2_656 ?
O6 Er1 O2 75.56(8) . 2_756 ?
O6 Er1 O1 136.67(9) . . ?
O6 Er1 O8 78.19(9) . . ?
O6 Er1 H8B 95.4 . . ?
O6 Er1 O3 82.22(9) . . ?
O6 Er1 O4 83.54(9) . 2_666 ?
O6 Er1 O7 151.11(9) . . ?
O6 Er1 O5 110.08(9) . 2_656 ?
O7 Er1 O2 132.43(9) . 2_756 ?
O7 Er1 O1 71.52(9) . . ?
O7 Er1 O8 75.94(8) . . ?
O7 Er1 H8B 62.6 . . ?
O7 Er1 O3 105.25(9) . . ?
O7 Er1 O4 74.37(9) . 2_666 ?
O7 Er1 O5 75.98(9) . 2_656 ?
O5 Er1 O2 76.81(9) 2_656 2_756 ?
O5 Er1 O1 80.66(8) 2_656 . ?
O5 Er1 O8 76.42(8) 2_656 . ?
O5 Er1 H8B 59.2 2_656 . ?
C21 O2 Er1 121.5(2) . 2_756 ?
C19 O1 Er1 122.2(2) . . ?
Er1 O8 H8A 109.4 . . ?
Er1 O8 H8B 82.4 . . ?
H8A O8 H8B 122.8 . . ?
C16 O3 Er1 121.8(2) . . ?
C18 O4 Er1 121.0(2) . 2_666 ?
C1 O6 Er1 165.3(3) . . ?
C22 O7 Er1 131.2(3) . . ?
C1 O5 Er1 113.0(2) . 2_656 ?
C18 C17 Cl1 119.4(3) . . ?
C16 C17 Cl1 119.6(3) . . ?
C16 C17 C18 121.0(3) . . ?
O4 C18 C17 125.4(4) . . ?
O4 C18 C16 114.1(3) . 2_666 ?
C17 C18 C16 120.5(3) . 2_666 ?
C15 C2 C1 118.5(3) . . ?
C15 C2 C3 122.0(4) . . ?
C3 C2 C1 119.4(3) . . ?
C2 C15 C10 118.6(4) . . ?
C2 C15 C14 123.4(4) . . ?
C14 C15 C10 117.9(4) . . ?
O6 C1 C2 119.3(3) . . ?
O5 C1 O6 121.8(3) . . ?
O5 C1 C2 118.9(3) . . ?
O1 C19 C21 115.8(3) . 2_756 ?
O1 C19 C20 124.5(3) . . ?
C20 C19 C21 119.7(3) . 2_756 ?
O2 C21 C19 114.1(3) . 2_756 ?
O2 C21 C20 126.8(3) . . ?
C20 C21 C19 119.1(3) . 2_756 ?
C19 C20 Cl2 118.1(3) . . ?
C21 C20 Cl2 120.7(3) . . ?
C21 C20 C19 121.2(3) . . ?
C2 C3 C4 123.4(4) . . ?
C2 C3 C8 118.8(4) . . ?
C4 C3 C8 117.6(4) . . ?
O3 C16 C17 126.4(4) . . ?
O3 C16 C18 115.1(3) . 2_666 ?
C17 C16 C18 118.5(3) . 2_666 ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C9 C10 C15 119.2(4) . . ?
C9 C10 C11 122.6(4) . . ?
C11 C10 C15 117.9(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C7 C8 C3 118.6(4) . . ?
C9 C8 C3 118.7(4) . . ?
C9 C8 C7 122.7(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.8(5) . . ?
C6 C7 H7 119.1 . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
O7 C22 H22 116.1 . . ?
O7 C22 N1A 127.7(4) . . ?
N1A C22 H22 116.1 . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.4(5) . . ?
C5 C6 H6 120.3 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(5) . . ?
C12 C11 H11 119.1 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1A C23 H23A 109.5 . . ?
N1A C23 H23B 109.5 . . ?
N1A C23 H23C 109.5 . . ?
C22 N1A C23 111.1(13) . . ?
C22 N1A C24 125.6(5) . . ?
C22 N1A C1A 116.5(5) . . ?
C24 N1A C23 102.0(15) . . ?
C24 N1A C1A 117.4(5) . . ?
N1A C24 H24A 109.5 . . ?
N1A C24 H24B 109.5 . . ?
N1A C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

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
Er1 O2 C21 C19 -6.9(4) 2_756 . . 2_756 ?
Er1 O2 C21 C20 173.5(3) 2_756 . . . ?
Er1 O1 C19 C21 0.5(4) . . . 2_756 ?
Er1 O1 C19 C20 179.0(3) . . . . ?
Er1 O3 C16 C17 171.6(3) . . . . ?
Er1 O3 C16 C18 -8.6(4) . . . 2_666 ?
Er1 O4 C18 C17 172.8(3) 2_666 . . . ?
Er1 O4 C18 C16 -6.3(4) 2_666 . . 2_666 ?
Er1 O6 C1 O5 163.0(8) . . . . ?
Er1 O6 C1 C2 -17.2(12) . . . . ?
Er1 O7 C22 N1A -157.2(4) . . . . ?
Er1 O5 C1 O6 7.9(4) 2_656 . . . ?
Er1 O5 C1 C2 -171.9(3) 2_656 . . . ?
Cl1 C17 C18 O4 0.5(5) . . . . ?
Cl1 C17 C18 C16 179.5(3) . . . 2_666 ?
Cl1 C17 C16 O3 0.3(5) . . . . ?
Cl1 C17 C16 C18 -179.5(3) . . . 2_666 ?
O2 C21 C20 Cl2 -1.5(5) . . . . ?
O2 C21 C20 C19 176.5(3) . . . . ?
O1 C19 C20 Cl2 2.6(5) . . . . ?
O1 C19 C20 C21 -175.4(3) . . . . ?
O7 C22 N1A C23 -53.1(19) . . . . ?
O7 C22 N1A C24 -176.4(5) . . . . ?
O7 C22 N1A C1A 12.6(10) . . . . ?
C18 C17 C16 O3 179.5(3) . . . . ?
C18 C17 C16 C18 -0.4(6) . . . 2_666 ?
C2 C15 C10 C9 -1.8(6) . . . . ?
C2 C15 C10 C11 -176.7(4) . . . . ?
C2 C15 C14 C13 173.2(4) . . . . ?
C2 C3 C4 C5 -175.5(4) . . . . ?
C2 C3 C8 C7 178.0(4) . . . . ?
C2 C3 C8 C9 -1.4(6) . . . . ?
C15 C2 C1 O6 100.0(4) . . . . ?
C15 C2 C1 O5 -80.2(5) . . . . ?
C15 C2 C3 C4 174.0(4) . . . . ?
C15 C2 C3 C8 -2.4(6) . . . . ?
C15 C10 C9 C8 -2.0(7) . . . . ?
C15 C10 C11 C12 2.7(8) . . . . ?
C15 C14 C13 C12 3.9(8) . . . . ?
C1 C2 C15 C10 178.9(3) . . . . ?
C1 C2 C15 C14 1.8(6) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C8 -177.3(3) . . . . ?
C19 C21 C20 Cl2 178.9(2) 2_756 . . . ?
C19 C21 C20 C19 -3.1(6) 2_756 . . . ?
C21 C19 C20 Cl2 -178.9(2) 2_756 . . . ?
C21 C19 C20 C21 3.1(6) 2_756 . . . ?
C3 C2 C15 C10 4.0(6) . . . . ?
C3 C2 C15 C14 -173.1(4) . . . . ?
C3 C2 C1 O6 -85.0(5) . . . . ?
C3 C2 C1 O5 94.8(4) . . . . ?
C3 C4 C5 C6 -2.1(8) . . . . ?
C3 C8 C7 C6 -2.7(7) . . . . ?
C3 C8 C9 C10 3.6(7) . . . . ?
C16 C17 C18 O4 -178.7(3) . . . . ?
C16 C17 C18 C16 0.4(6) . . . 2_666 ?
C4 C3 C8 C7 1.3(6) . . . . ?
C4 C3 C8 C9 -178.0(4) . . . . ?
C10 C15 C14 C13 -3.9(7) . . . . ?
C10 C11 C12 C13 -2.9(9) . . . . ?
C14 C15 C10 C9 175.5(4) . . . . ?
C14 C15 C10 C11 0.6(6) . . . . ?
C14 C13 C12 C11 -0.5(9) . . . . ?
C8 C3 C4 C5 1.0(7) . . . . ?
C8 C7 C6 C5 1.6(8) . . . . ?
C7 C8 C9 C10 -175.8(5) . . . . ?
C7 C6 C5 C4 0.8(8) . . . . ?
C9 C10 C11 C12 -171.9(5) . . . . ?
C9 C8 C7 C6 176.7(5) . . . . ?
C11 C10 C9 C8 172.6(5) . . . . ?

_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 1.270
_oxdiff_exptl_absorpt_empirical_full_min 0.899
