# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_SCD25_19_P21c
_database_code_depnum_ccdc_archive 'CCDC 2419767'
loop_
_audit_author_name
_audit_author_address
'Andres Vega'
;Universidad Andres Vega
Chile
;
_audit_update_record             
;
2025-01-26 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H15 Er F9 N2 O6 S3'
_chemical_formula_weight         909.86

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'
Er Er -0.2586 4.9576 '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'
F F 0.0171 0.0103 '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'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 -1.00 0.0300
-1.00 -1.00 1.00 0.0310
-1.00 0.00 1.00 0.0310
-1.00 -1.00 0.00 0.0330
-1.00 -1.00 -1.00 0.0350
-1.00 1.00 0.00 0.0300
-1.00 0.00 -1.00 0.0310
0.00 0.00 1.00 0.0130
0.00 0.00 -1.00 0.0210
0.00 -1.00 1.00 0.0250
0.00 1.00 -1.00 0.0230
0.00 1.00 0.00 0.0190
0.00 -1.00 -1.00 0.0300
0.00 1.00 1.00 0.0140
1.00 0.00 -1.00 0.0300
1.00 1.00 0.00 0.0150
1.00 -1.00 -1.00 0.0320
1.00 0.00 0.00 0.0270
1.00 1.00 1.00 0.0150
1.00 -1.00 0.00 0.0320
1.00 0.00 1.00 0.0230

_cell_length_a                   10.3989(4)
_cell_length_b                   21.6815(8)
_cell_length_c                   14.8024(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.3180(10)
_cell_angle_gamma                90
_cell_volume                     3203.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9607
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.34

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    2.913
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4047
_exptl_absorpt_correction_T_max  0.4992
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24746
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6291
_reflns_number_gt                5904
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+26.2876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6291
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_restrained_S_all      1.447
_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 0.32443(3) 0.53093(2) 0.27484(2) 0.02980(11) Uani 1 1 d . . . . .
O1 O 0.1440(5) 0.4673(3) 0.2648(4) 0.0406(13) Uani 1 1 d . . . . .
O2 O 0.3858(6) 0.4334(3) 0.2414(4) 0.0409(14) Uani 1 1 d . . . . .
O3 O 0.1690(5) 0.5968(3) 0.3086(4) 0.0401(13) Uani 1 1 d . . . . .
O4 O 0.4391(6) 0.6136(3) 0.3533(4) 0.0410(14) Uani 1 1 d . . . . .
O5 O 0.2098(5) 0.5689(3) 0.1328(4) 0.0434(15) Uani 1 1 d . . . . .
O6 O 0.4808(5) 0.5487(3) 0.1932(4) 0.0383(13) Uani 1 1 d . . . . .
N1 N 0.3245(6) 0.5078(3) 0.4456(4) 0.0300(14) Uani 1 1 d . . . . .
N2 N 0.4485(6) 0.5006(3) 0.6057(4) 0.0300(14) Uani 1 1 d . . . . .
S1 S 0.6083(3) 0.34889(15) 0.2578(3) 0.0880(12) Uani 1 1 d . . . . .
S2 S 0.6905(3) 0.66854(14) 0.4465(3) 0.0724(9) Uani 1 1 d . . . . .
S3 S 0.7544(3) 0.55720(17) 0.1721(2) 0.0723(9) Uani 1 1 d . . . . .
C1 C 0.0053(10) 0.3890(5) 0.2917(7) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.1335(8) 0.4095(4) 0.2686(6) 0.0387(19) Uani 1 1 d . . . . .
C3 C 0.2224(10) 0.3648(4) 0.2621(7) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.1992 0.3236 0.2653 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3493(8) 0.3797(4) 0.2507(5) 0.0345(18) Uani 1 1 d . . . . .
C5 C 0.4488(9) 0.3297(4) 0.2576(6) 0.044(2) Uani 1 1 d . . . . .
C6 C 0.4379(12) 0.2676(5) 0.2702(8) 0.063(3) Uani 1 1 d . . . . .
H6 H 0.3587 0.2477 0.2702 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5631(15) 0.2373(6) 0.2833(9) 0.080(4) Uani 1 1 d . . . . .
H7 H 0.5754 0.1953 0.2948 0.096 Uiso 1 1 calc R U . . .
C8 C 0.6585(15) 0.2745(7) 0.2775(11) 0.091(4) Uani 1 1 d . . . . .
H8 H 0.7458 0.2615 0.2835 0.110 Uiso 1 1 calc R U . . .
C9 C 0.0426(12) 0.6662(5) 0.3677(11) 0.073(4) Uani 1 1 d . . . . .
C10 C 0.1781(9) 0.6436(4) 0.3603(7) 0.045(2) Uani 1 1 d . . . . .
C11 C 0.2910(10) 0.6754(4) 0.4089(8) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.2829 0.7082 0.4473 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4193(9) 0.6587(4) 0.4013(6) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.5375(9) 0.6949(4) 0.4502(6) 0.044(2) Uani 1 1 d . . . . .
C14 C 0.5463(9) 0.7523(5) 0.4964(7) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.4741 0.7752 0.5033 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6823(13) 0.7693(5) 0.5302(8) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.7101 0.8052 0.5646 0.086 Uiso 1 1 calc R U . . .
C16 C 0.7680(11) 0.7298(5) 0.5090(8) 0.067(3) Uani 1 1 d . . . . .
H16 H 0.8604 0.7354 0.5268 0.081 Uiso 1 1 calc R U . . .
C17 C 0.1296(11) 0.6284(6) -0.0021(8) 0.065(3) Uani 1 1 d . . . . .
C18 C 0.2431(8) 0.5938(4) 0.0660(6) 0.0374(18) Uani 1 1 d . . . . .
C19 C 0.3658(8) 0.5937(4) 0.0490(6) 0.0393(19) Uani 1 1 d . . . . .
H19 H 0.3738 0.6112 -0.0065 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4805(8) 0.5681(3) 0.1125(5) 0.0318(17) Uani 1 1 d . . . . .
C21 C 0.6059(8) 0.5662(4) 0.0870(6) 0.0343(18) Uani 1 1 d . . . . .
C22 C 0.6256(8) 0.5701(4) -0.0023(6) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.5576 0.5752 -0.0580 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7636(10) 0.5651(5) 0.0037(7) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.7967 0.5667 -0.0485 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8408(10) 0.5580(5) 0.0911(8) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.9334 0.5539 0.1063 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4369(7) 0.5024(3) 0.5140(5) 0.0264(15) Uani 1 1 d . . . . .
C26 C 0.2109(8) 0.5108(4) 0.4718(5) 0.0361(18) Uani 1 1 d . . . . .
H26 H 0.1290 0.5135 0.4259 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2136(8) 0.5100(4) 0.5647(6) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.1349 0.5122 0.5827 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3358(8) 0.5058(4) 0.6302(5) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.3400 0.5066 0.6938 0.048 Uiso 1 1 calc R U . . .
F1 F -0.0251(6) 0.3303(3) 0.2738(5) 0.079(2) Uani 1 1 d . . . . .
F2 F 0.0190(7) 0.3973(3) 0.3838(5) 0.081(2) Uani 1 1 d . . . . .
F3 F -0.0996(6) 0.4213(3) 0.2467(6) 0.084(2) Uani 1 1 d . . . . .
F4 F 0.0490(9) 0.7094(5) 0.4290(10) 0.177(6) Uani 1 1 d . . . . .
F5 F -0.0291(9) 0.6888(5) 0.2898(9) 0.157(5) Uani 1 1 d . . . . .
F6 F -0.0275(7) 0.6218(4) 0.3893(7) 0.106(3) Uani 1 1 d . . . . .
F7 F 0.1676(7) 0.6615(4) -0.0652(5) 0.095(3) Uani 1 1 d . . . . .
F8 F 0.0362(6) 0.5896(4) -0.0501(5) 0.096(3) Uani 1 1 d . . . . .
F9 F 0.0681(8) 0.6649(4) 0.0422(6) 0.113(3) Uani 1 1 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 O5 2.261(5) . y
Er1 O4 2.282(6) . y
Er1 O1 2.299(6) . y
Er1 O2 2.303(6) . y
Er1 O6 2.314(5) . y
Er1 O3 2.314(6) . y
Er1 N1 2.578(6) . y
Er1 N2 2.612(6) 3_666 y
O1 C2 1.260(10) . ?
O2 C4 1.245(10) . ?
O3 C10 1.258(10) . ?
O4 C12 1.260(10) . ?
O5 C18 1.257(9) . ?
O6 C20 1.266(9) . ?
N1 C25 1.319(9) . ?
N1 C26 1.344(9) . ?
N2 C28 1.325(10) . ?
N2 C25 1.330(9) . ?
N2 Er1 2.612(6) 3_666 ?
S1 C8 1.696(14) . ?
S1 C5 1.709(10) . ?
S2 C16 1.688(11) . ?
S2 C13 1.706(9) . ?
S3 C24 1.688(10) . ?
S3 C21 1.708(8) . ?
C1 F3 1.310(11) . ?
C1 F1 1.318(11) . ?
C1 F2 1.343(11) . ?
C1 C2 1.533(12) . ?
C2 C3 1.361(12) . ?
C3 C4 1.414(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.481(11) . ?
C5 C6 1.369(13) . ?
C6 C7 1.421(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.299(18) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 F5 1.282(17) . ?
C9 F4 1.294(14) . ?
C9 F6 1.301(13) . ?
C9 C10 1.525(13) . ?
C10 C11 1.377(13) . ?
C11 C12 1.416(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.466(12) . ?
C13 C14 1.411(12) . ?
C14 C15 1.411(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.336(15) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 F9 1.304(13) . ?
C17 F7 1.322(11) . ?
C17 F8 1.331(14) . ?
C17 C18 1.518(12) . ?
C18 C19 1.368(11) . ?
C19 C20 1.408(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.457(11) . ?
C21 C22 1.396(11) . ?
C22 C23 1.417(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.326(14) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C25 1.486(14) 3_666 ?
C26 C27 1.367(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er1 O4 104.5(2) . . y
O5 Er1 O1 87.2(2) . . y
O4 Er1 O1 143.5(2) . . y
O5 Er1 O2 103.9(2) . . y
O4 Er1 O2 134.0(2) . . y
O1 Er1 O2 72.9(2) . . y
O5 Er1 O6 73.61(19) . . y
O4 Er1 O6 78.0(2) . . y
O1 Er1 O6 138.3(2) . . y
O2 Er1 O6 76.3(2) . . y
O5 Er1 O3 76.0(2) . . y
O4 Er1 O3 72.7(2) . . y
O1 Er1 O3 77.1(2) . . y
O2 Er1 O3 150.0(2) . . y
O6 Er1 O3 130.2(2) . . y
O5 Er1 N1 146.93(19) . . y
O4 Er1 N1 78.3(2) . . y
O1 Er1 N1 73.9(2) . . y
O2 Er1 N1 96.2(2) . . y
O6 Er1 N1 137.57(19) . . y
O3 Er1 N1 73.5(2) . . y
O5 Er1 N2 149.87(19) . 3_666 y
O4 Er1 N2 67.5(2) . 3_666 y
O1 Er1 N2 116.9(2) . 3_666 y
O2 Er1 N2 69.7(2) . 3_666 y
O6 Er1 N2 76.28(18) . 3_666 y
O3 Er1 N2 124.67(19) . 3_666 y
N1 Er1 N2 62.24(19) . 3_666 y
C2 O1 Er1 132.3(5) . . ?
C4 O2 Er1 136.3(5) . . ?
C10 O3 Er1 133.7(6) . . ?
C12 O4 Er1 138.8(6) . . ?
C18 O5 Er1 134.3(5) . . ?
C20 O6 Er1 137.1(5) . . ?
C25 N1 C26 116.4(6) . . ?
C25 N1 Er1 121.7(5) . . ?
C26 N1 Er1 121.0(5) . . ?
C28 N2 C25 116.3(6) . . ?
C28 N2 Er1 122.5(5) . 3_666 ?
C25 N2 Er1 120.3(5) . 3_666 ?
C8 S1 C5 91.2(7) . . ?
C16 S2 C13 91.4(5) . . ?
C24 S3 C21 91.5(5) . . ?
F3 C1 F1 107.2(9) . . ?
F3 C1 F2 106.3(8) . . ?
F1 C1 F2 106.6(8) . . ?
F3 C1 C2 112.5(8) . . ?
F1 C1 C2 114.2(8) . . ?
F2 C1 C2 109.6(8) . . ?
O1 C2 C3 129.5(8) . . ?
O1 C2 C1 113.0(8) . . ?
C3 C2 C1 117.3(8) . . ?
C2 C3 C4 121.4(8) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
O2 C4 C3 123.4(8) . . ?
O2 C4 C5 117.6(8) . . ?
C3 C4 C5 118.8(8) . . ?
C6 C5 C4 130.3(9) . . ?
C6 C5 S1 110.9(8) . . ?
C4 C5 S1 118.7(7) . . ?
C5 C6 C7 111.4(11) . . ?
C5 C6 H6 124.3 . . ?
C7 C6 H6 124.3 . . ?
C8 C7 C6 113.1(12) . . ?
C8 C7 H7 123.4 . . ?
C6 C7 H7 123.4 . . ?
C7 C8 S1 113.4(11) . . ?
C7 C8 H8 123.3 . . ?
S1 C8 H8 123.3 . . ?
F5 C9 F4 104.8(12) . . ?
F5 C9 F6 106.3(12) . . ?
F4 C9 F6 106.6(12) . . ?
F5 C9 C10 112.0(11) . . ?
F4 C9 C10 114.6(11) . . ?
F6 C9 C10 111.9(9) . . ?
O3 C10 C11 128.9(8) . . ?
O3 C10 C9 112.9(9) . . ?
C11 C10 C9 118.1(9) . . ?
C10 C11 C12 121.0(9) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
O4 C12 C11 123.3(8) . . ?
O4 C12 C13 116.5(8) . . ?
C11 C12 C13 120.2(8) . . ?
C14 C13 C12 129.9(8) . . ?
C14 C13 S2 112.1(7) . . ?
C12 C13 S2 117.8(7) . . ?
C13 C14 C15 109.0(9) . . ?
C13 C14 H14 125.5 . . ?
C15 C14 H14 125.5 . . ?
C16 C15 C14 114.6(10) . . ?
C16 C15 H15 122.7 . . ?
C14 C15 H15 122.7 . . ?
C15 C16 S2 112.7(9) . . ?
C15 C16 H16 123.6 . . ?
S2 C16 H16 123.6 . . ?
F9 C17 F7 108.2(10) . . ?
F9 C17 F8 105.4(10) . . ?
F7 C17 F8 106.5(9) . . ?
F9 C17 C18 111.5(9) . . ?
F7 C17 C18 114.0(8) . . ?
F8 C17 C18 110.9(9) . . ?
O5 C18 C19 128.4(7) . . ?
O5 C18 C17 113.6(7) . . ?
C19 C18 C17 118.0(7) . . ?
C18 C19 C20 122.4(7) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
O6 C20 C19 122.5(7) . . ?
O6 C20 C21 118.1(7) . . ?
C19 C20 C21 119.3(7) . . ?
C22 C21 C20 128.6(8) . . ?
C22 C21 S3 111.2(6) . . ?
C20 C21 S3 120.1(6) . . ?
C21 C22 C23 110.6(8) . . ?
C21 C22 H22 124.7 . . ?
C23 C22 H22 124.7 . . ?
C24 C23 C22 113.2(9) . . ?
C24 C23 H23 123.4 . . ?
C22 C23 H23 123.4 . . ?
C23 C24 S3 113.4(8) . . ?
C23 C24 H24 123.3 . . ?
S3 C24 H24 123.3 . . ?
N1 C25 N2 126.3(7) . . ?
N1 C25 C25 117.1(8) . 3_666 ?
N2 C25 C25 116.6(8) . 3_666 ?
N1 C26 C27 121.2(7) . . ?
N1 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 117.8(7) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
N2 C28 C27 121.9(7) . . ?
N2 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?

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 O1 C2 C3 -14.2(14) . . . . ?
Er1 O1 C2 C1 160.5(6) . . . . ?
F3 C1 C2 O1 41.7(11) . . . . ?
F1 C1 C2 O1 164.2(8) . . . . ?
F2 C1 C2 O1 -76.3(10) . . . . ?
F3 C1 C2 C3 -142.8(9) . . . . ?
F1 C1 C2 C3 -20.4(13) . . . . ?
F2 C1 C2 C3 99.1(10) . . . . ?
O1 C2 C3 C4 1.1(15) . . . . ?
C1 C2 C3 C4 -173.4(8) . . . . ?
Er1 O2 C4 C3 20.6(13) . . . . ?
Er1 O2 C4 C5 -154.5(6) . . . . ?
C2 C3 C4 O2 -3.6(14) . . . . ?
C2 C3 C4 C5 171.5(8) . . . . ?
O2 C4 C5 C6 178.3(10) . . . . ?
C3 C4 C5 C6 3.0(14) . . . . ?
O2 C4 C5 S1 3.0(10) . . . . ?
C3 C4 C5 S1 -172.3(7) . . . . ?
C8 S1 C5 C6 -1.4(9) . . . . ?
C8 S1 C5 C4 174.8(8) . . . . ?
C4 C5 C6 C7 -173.4(9) . . . . ?
S1 C5 C6 C7 2.2(12) . . . . ?
C5 C6 C7 C8 -2.1(16) . . . . ?
C6 C7 C8 S1 1.0(17) . . . . ?
C5 S1 C8 C7 0.2(12) . . . . ?
Er1 O3 C10 C11 7.3(16) . . . . ?
Er1 O3 C10 C9 -172.7(7) . . . . ?
F5 C9 C10 O3 -68.8(13) . . . . ?
F4 C9 C10 O3 172.0(12) . . . . ?
F6 C9 C10 O3 50.5(15) . . . . ?
F5 C9 C10 C11 111.2(13) . . . . ?
F4 C9 C10 C11 -8.0(18) . . . . ?
F6 C9 C10 C11 -129.5(12) . . . . ?
O3 C10 C11 C12 3.2(17) . . . . ?
C9 C10 C11 C12 -176.8(10) . . . . ?
Er1 O4 C12 C11 -10.0(15) . . . . ?
Er1 O4 C12 C13 170.4(6) . . . . ?
C10 C11 C12 O4 -2.3(16) . . . . ?
C10 C11 C12 C13 177.2(9) . . . . ?
O4 C12 C13 C14 169.0(9) . . . . ?
C11 C12 C13 C14 -10.6(16) . . . . ?
O4 C12 C13 S2 -6.0(11) . . . . ?
C11 C12 C13 S2 174.5(8) . . . . ?
C16 S2 C13 C14 2.5(8) . . . . ?
C16 S2 C13 C12 178.3(8) . . . . ?
C12 C13 C14 C15 -178.1(10) . . . . ?
S2 C13 C14 C15 -3.0(11) . . . . ?
C13 C14 C15 C16 2.0(15) . . . . ?
C14 C15 C16 S2 -0.2(15) . . . . ?
C13 S2 C16 C15 -1.4(10) . . . . ?
Er1 O5 C18 C19 16.6(15) . . . . ?
Er1 O5 C18 C17 -162.7(7) . . . . ?
F9 C17 C18 O5 48.7(13) . . . . ?
F7 C17 C18 O5 171.5(10) . . . . ?
F8 C17 C18 O5 -68.4(12) . . . . ?
F9 C17 C18 C19 -130.7(10) . . . . ?
F7 C17 C18 C19 -7.9(15) . . . . ?
F8 C17 C18 C19 112.3(10) . . . . ?
O5 C18 C19 C20 -5.5(15) . . . . ?
C17 C18 C19 C20 173.8(9) . . . . ?
Er1 O6 C20 C19 8.9(13) . . . . ?
Er1 O6 C20 C21 -174.1(5) . . . . ?
C18 C19 C20 O6 -6.8(14) . . . . ?
C18 C19 C20 C21 176.2(8) . . . . ?
O6 C20 C21 C22 162.6(8) . . . . ?
C19 C20 C21 C22 -20.2(13) . . . . ?
O6 C20 C21 S3 -16.4(11) . . . . ?
C19 C20 C21 S3 160.8(7) . . . . ?
C24 S3 C21 C22 -0.3(8) . . . . ?
C24 S3 C21 C20 178.8(7) . . . . ?
C20 C21 C22 C23 -178.9(8) . . . . ?
S3 C21 C22 C23 0.2(10) . . . . ?
C21 C22 C23 C24 0.1(13) . . . . ?
C22 C23 C24 S3 -0.4(13) . . . . ?
C21 S3 C24 C23 0.4(10) . . . . ?
C26 N1 C25 N2 -1.0(12) . . . . ?
Er1 N1 C25 N2 168.3(6) . . . . ?
C26 N1 C25 C25 178.7(8) . . . 3_666 ?
Er1 N1 C25 C25 -12.0(11) . . . 3_666 ?
C28 N2 C25 N1 -1.3(12) . . . . ?
Er1 N2 C25 N1 168.4(6) 3_666 . . . ?
C28 N2 C25 C25 179.0(8) . . . 3_666 ?
Er1 N2 C25 C25 -11.3(11) 3_666 . . 3_666 ?
C25 N1 C26 C27 1.7(12) . . . . ?
Er1 N1 C26 C27 -167.6(7) . . . . ?
N1 C26 C27 C28 -0.2(13) . . . . ?
C25 N2 C28 C27 2.9(13) . . . . ?
Er1 N2 C28 C27 -166.6(7) 3_666 . . . ?
C26 C27 C28 N2 -2.2(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23 F8 0.93 2.55 3.196(11) 127.4 1_655
C26 H26 O1 0.93 2.63 3.093(10) 111.3 .
C28 H28 O6 0.93 2.44 3.011(9) 119.5 3_666
C28 H28 S3 0.93 2.81 3.585(8) 141.1 3_666

_refine_diff_density_max         1.289
_refine_diff_density_min         -2.662
_refine_diff_density_rms         0.128



####################################################################### 
# 
# 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_SCD23_126_P21n
_database_code_depnum_ccdc_archive 'CCDC 2338183'
loop_
_audit_author_name
_audit_author_address
'Andres Vega'
;Universidad Andres Vega
Chile
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2026-04-22 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         'C56 H30 Er F18 N4 O12 S6 Yb'
_chemical_formula_sum            'C56 H30 Er F18 N4 O12 S6 Yb'
_chemical_formula_weight         1825.50

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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'
F F 0.0171 0.0103 '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'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0100
-1.00 -1.00 1.00 0.0100
-1.00 0.00 0.00 0.0110
-1.00 1.00 -1.00 0.0100
-1.00 1.00 1.00 0.0130
1.00 1.00 0.00 0.0090
1.00 0.00 0.00 0.0080
1.00 -1.00 1.00 0.0060
1.00 0.00 -1.00 0.0110
1.00 -1.00 -1.00 0.0070

_cell_length_a                   13.6707(14)
_cell_length_b                   14.1628(14)
_cell_length_c                   17.7737(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.682(4)
_cell_angle_gamma                90
_cell_volume                     3410.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4077
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.54

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             1772.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.039
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    2.877
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3730
_exptl_absorpt_correction_T_max  0.4939
_exptl_absorpt_process_details   'SADABS (Brucker, 2012)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25831
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6686
_reflns_number_gt                3124
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0891P)²+1.3388P] 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         6686
_refine_ls_number_parameters     553
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1915
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.19582(4) 0.13831(3) 0.03706(3) 0.0620(2) Uani 0.5 1 d . . P . .
Yb1 Yb 0.19582(4) 0.13831(3) 0.03706(3) 0.0620(2) Uani 0.5 1 d . . P . .
F1 F -0.0819(9) 0.3513(8) 0.0922(14) 0.276(12) Uani 1 1 d . . . . .
F2 F 0.0089(11) 0.4362(8) 0.1606(7) 0.205(7) Uani 1 1 d . . . . .
F3 F 0.0202(11) 0.4274(9) 0.0543(8) 0.197(6) Uani 1 1 d . . . . .
F4 F 0.2155(8) 0.4646(7) -0.1339(7) 0.173(5) Uani 1 1 d . . . . .
F5 F 0.2034(13) 0.3373(9) -0.1928(7) 0.203(6) Uani 1 1 d . . . . .
F6 F 0.0884(9) 0.3807(8) -0.1364(8) 0.170(5) Uani 1 1 d . . . . .
F7 F 0.2465(8) -0.1795(7) -0.1423(6) 0.155(4) Uani 1 1 d . . . . .
F8 F 0.1927(9) -0.0554(8) -0.1967(5) 0.148(4) Uani 1 1 d . . . . .
F9 F 0.1060(9) -0.1237(8) -0.1261(7) 0.176(6) Uani 1 1 d . . . . .
O1 O 0.2005(6) 0.1374(5) 0.1658(4) 0.070(2) Uani 1 1 d . . . . .
O2 O 0.0968(6) 0.2576(5) 0.0649(4) 0.077(2) Uani 1 1 d . . . . .
O3 O 0.3225(6) 0.2373(6) 0.0726(5) 0.084(2) Uani 1 1 d . . . . .
O4 O 0.1972(6) 0.2393(5) -0.0609(4) 0.072(2) Uani 1 1 d . . . . .
O5 O 0.3262(5) 0.0417(5) 0.0714(4) 0.066(2) Uani 1 1 d . . . . .
O6 O 0.1995(6) 0.0339(5) -0.0607(4) 0.071(2) Uani 1 1 d . . . . .
N1 N 0.1044(7) -0.0085(6) 0.0713(5) 0.062(2) Uani 1 1 d . . . . .
N2 N -0.0231(7) -0.1154(6) 0.0338(5) 0.068(3) Uani 1 1 d . . . . .
C4 C 0.1999(11) 0.1673(9) 0.2951(8) 0.086(3) Uani 1 1 d D U . . .
C3A C 0.164(2) 0.212(2) 0.3589(9) 0.098(4) Uani 0.872(11) 1 d D U P A 1
H3A H 0.1145 0.2574 0.3586 0.118 Uiso 0.872(11) 1 calc R U P A 1
C2A C 0.2259(17) 0.1663(14) 0.4273(9) 0.105(4) Uani 0.872(11) 1 d D U P A 1
H2A H 0.2207 0.1831 0.4772 0.126 Uiso 0.872(11) 1 calc R U P A 1
C1A C 0.2865(18) 0.1023(15) 0.4094(9) 0.111(4) Uani 0.872(11) 1 d D U P A 1
H1A H 0.3271 0.0688 0.4462 0.133 Uiso 0.872(11) 1 calc R U P A 1
S1A S 0.2881(4) 0.0829(3) 0.3159(3) 0.1023(19) Uani 0.872(11) 1 d D U P A 1
S1B S 0.181(4) 0.202(4) 0.3688(15) 0.098(5) Uani 0.128(11) 1 d D U P A 2
C2B C 0.256(11) 0.146(9) 0.423(2) 0.102(5) Uani 0.128(11) 1 d D U P A 2
H2B H 0.2720 0.1616 0.4744 0.122 Uiso 0.128(11) 1 calc R U P A 2
C1B C 0.294(10) 0.075(7) 0.392(4) 0.102(5) Uani 0.128(11) 1 d D U P A 2
H1B H 0.3413 0.0359 0.4180 0.123 Uiso 0.128(11) 1 calc R U P A 2
C3B C 0.250(9) 0.056(4) 0.299(4) 0.095(6) Uani 0.128(11) 1 d D U P A 2
H3B H 0.2529 0.0071 0.2648 0.114 Uiso 0.128(11) 1 calc R U P A 2
C5 C 0.1670(9) 0.1905(8) 0.2143(7) 0.070(3) Uani 1 1 d . . . . .
C6 C 0.1049(10) 0.2656(9) 0.1959(7) 0.084(4) Uani 1 1 d . . . . .
H6 H 0.0831 0.2999 0.2351 0.101 Uiso 1 1 calc R U . . .
C7 C 0.0742(9) 0.2917(8) 0.1243(8) 0.070(3) Uani 1 1 d . . . . .
C8 C 0.0010(14) 0.3726(12) 0.1082(10) 0.100(5) Uani 1 1 d . . . . .
C12 C 0.4245(15) 0.3635(13) 0.1039(11) 0.136(5) Uani 1 1 d D U . . .
C11A C 0.466(2) 0.4592(13) 0.0962(18) 0.151(6) Uani 0.848(13) 1 d D U P B 3
H11A H 0.4540 0.5004 0.0553 0.181 Uiso 0.848(13) 1 calc R U P B 3
C10A C 0.5309(16) 0.4737(17) 0.1711(14) 0.155(6) Uani 0.848(13) 1 d D U P B 3
H10A H 0.5505 0.5332 0.1896 0.186 Uiso 0.848(13) 1 calc R U P B 3
C9A C 0.5586(18) 0.3920(16) 0.2095(15) 0.153(5) Uani 0.848(13) 1 d D U P B 3
H9A H 0.6101 0.3882 0.2493 0.184 Uiso 0.848(13) 1 calc R U P B 3
S2A S 0.4884(5) 0.2995(5) 0.1762(4) 0.143(3) Uani 0.848(13) 1 d D U P B 3
S2B S 0.439(3) 0.4651(16) 0.121(3) 0.149(6) Uani 0.152(13) 1 d D U P B 4
C10B C 0.551(4) 0.475(5) 0.128(6) 0.150(7) Uani 0.152(13) 1 d D U P B 4
H10B H 0.5828 0.5309 0.1175 0.180 Uiso 0.152(13) 1 calc R U P B 4
C9B C 0.600(4) 0.394(6) 0.153(7) 0.150(7) Uani 0.152(13) 1 d D U P B 4
H9B H 0.6633 0.3917 0.1789 0.180 Uiso 0.152(13) 1 calc R U P B 4
C11B C 0.529(4) 0.298(4) 0.130(8) 0.144(6) Uani 0.152(13) 1 d D U P B 4
H11B H 0.5413 0.2331 0.1310 0.172 Uiso 0.152(13) 1 calc R U P B 4
C13 C 0.3457(10) 0.3192(10) 0.0539(9) 0.087(4) Uani 1 1 d . . . . .
C14 C 0.2965(11) 0.3652(9) -0.0099(9) 0.091(4) Uani 1 1 d . . . . .
H14 H 0.3115 0.4284 -0.0167 0.109 Uiso 1 1 calc R U . . .
C15 C 0.2291(10) 0.3248(9) -0.0621(8) 0.076(4) Uani 1 1 d . . . . .
C16 C 0.1843(18) 0.3781(12) -0.1304(11) 0.115(6) Uani 1 1 d . . . . .
C20 C 0.4596(9) -0.0615(9) 0.0893(7) 0.082(3) Uani 1 1 d D U . . .
C19A C 0.519(3) -0.012(4) 0.162(2) 0.093(6) Uani 0.449(12) 1 d D U P C 5
H19A H 0.5064 0.0429 0.1876 0.112 Uiso 0.449(12) 1 calc R U P C 5
C18A C 0.606(2) -0.084(3) 0.1748(18) 0.098(5) Uani 0.449(12) 1 d D U P C 5
H18A H 0.6583 -0.0798 0.2143 0.117 Uiso 0.449(12) 1 calc R U P C 5
C17A C 0.597(2) -0.153(3) 0.121(2) 0.091(5) Uani 0.449(12) 1 d D U P C 5
H17A H 0.6398 -0.2046 0.1253 0.109 Uiso 0.449(12) 1 calc R U P C 5
S3A S 0.5237(12) -0.1468(15) 0.0605(10) 0.097(3) Uani 0.449(12) 1 d D U P C 5
S3B S 0.4951(6) -0.0107(9) 0.1688(6) 0.098(3) Uani 0.551(12) 1 d D U P C 6
C18B C 0.5914(18) -0.070(3) 0.1907(15) 0.096(5) Uani 0.551(12) 1 d D U P C 6
H18B H 0.6312 -0.0646 0.2372 0.115 Uiso 0.551(12) 1 calc R U P C 6
C17B C 0.611(2) -0.129(2) 0.1341(19) 0.092(5) Uani 0.551(12) 1 d D U P C 6
H17B H 0.6703 -0.1610 0.1372 0.110 Uiso 0.551(12) 1 calc R U P C 6
C19B C 0.539(3) -0.140(4) 0.072(3) 0.091(5) Uani 0.551(12) 1 d D U P C 6
H19B H 0.5378 -0.1817 0.0317 0.110 Uiso 0.551(12) 1 calc R U P C 6
C21 C 0.3676(8) -0.0297(8) 0.0467(7) 0.063(3) Uani 1 1 d . . . . .
C22 C 0.3257(9) -0.0768(9) -0.0193(7) 0.073(3) Uani 1 1 d . . . . .
H22 H 0.3531 -0.1339 -0.0318 0.087 Uiso 1 1 calc R U . . .
C23 C 0.2458(9) -0.0419(8) -0.0664(7) 0.066(3) Uani 1 1 d . . . . .
C24 C 0.1959(16) -0.1039(12) -0.1333(11) 0.109(5) Uani 1 1 d . . . . .
C25 C 0.0230(8) -0.0343(7) 0.0286(6) 0.056(3) Uani 1 1 d . . . . .
C26 C 0.0191(9) -0.1752(8) 0.0863(7) 0.076(4) Uani 1 1 d . . . . .
H26 H -0.0111 -0.2331 0.0917 0.092 Uiso 1 1 calc R U . . .
C27 C 0.1034(9) -0.1558(8) 0.1319(8) 0.080(4) Uani 1 1 d . . . . .
H27 H 0.1324 -0.1992 0.1674 0.096 Uiso 1 1 calc R U . . .
C28 C 0.1445(9) -0.0683(9) 0.1235(7) 0.073(3) Uani 1 1 d . . . . .
H28 H 0.2015 -0.0511 0.1551 0.088 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 O3 2.252(8) . ?
Er1 O4 2.255(8) . ?
Er1 O2 2.262(8) . ?
Er1 O5 2.265(7) . ?
Er1 O1 2.280(8) . ?
Er1 O6 2.287(7) . ?
Er1 N1 2.541(9) . ?
Er1 N2 2.545(10) 3 ?
F1 C8 1.17(2) . ?
F2 C8 1.290(17) . ?
F3 C8 1.288(18) . ?
F4 C16 1.302(17) . ?
F5 C16 1.31(2) . ?
F6 C16 1.30(2) . ?
F7 C24 1.296(17) . ?
F8 C24 1.316(19) . ?
F9 C24 1.282(19) . ?
O1 C5 1.275(12) . ?
O2 C7 1.237(13) . ?
O3 C13 1.260(14) . ?
O4 C15 1.289(14) . ?
O5 C21 1.265(12) . ?
O6 C23 1.258(12) . ?
N1 C25 1.313(13) . ?
N1 C28 1.321(13) . ?
N2 C25 1.319(13) . ?
N2 C26 1.333(14) . ?
N2 Yb1 2.545(10) 3 ?
N2 Er1 2.545(10) 3 ?
C4 C3A 1.443(18) . ?
C4 S1B 1.46(2) . ?
C4 C5 1.482(16) . ?
C4 S1A 1.704(14) . ?
C4 C3B 1.71(2) . ?
C3A C2A 1.53(2) . ?
C3A H3A 0.9300 . ?
C2A C1A 1.30(2) . ?
C2A H2A 0.9300 . ?
C1A S1A 1.687(17) . ?
C1A H1A 0.9300 . ?
S1B C2B 1.53(3) . ?
C2B C1B 1.30(3) . ?
C2B H2B 0.9300 . ?
C1B C3B 1.69(3) . ?
C1B H1B 0.9300 . ?
C3B H3B 0.9300 . ?
C5 C6 1.373(15) . ?
C6 C7 1.339(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.522(16) . ?
C12 C13 1.44(2) . ?
C12 S2B 1.48(2) . ?
C12 C11A 1.48(2) . ?
C12 C11B 1.71(3) . ?
C12 S2A 1.71(2) . ?
C11A C10A 1.51(3) . ?
C11A H11A 0.9300 . ?
C10A C9A 1.37(3) . ?
C10A H10A 0.9300 . ?
C9A S2A 1.68(2) . ?
C9A H9A 0.9300 . ?
S2B C10B 1.52(3) . ?
C10B C9B 1.38(3) . ?
C10B H10B 0.9300 . ?
C9B C11B 1.69(3) . ?
C9B H9B 0.9300 . ?
C11B H11B 0.9300 . ?
C13 C14 1.399(19) . ?
C14 C15 1.344(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.49(2) . ?
C20 C21 1.451(15) . ?
C20 C19A 1.59(2) . ?
C20 S3B 1.602(15) . ?
C20 C19B 1.61(2) . ?
C20 S3A 1.615(15) . ?
C19A C18A 1.56(2) . ?
C19A H19A 0.9300 . ?
C18A C17A 1.37(2) . ?
C18A H18A 0.9300 . ?
C17A S3A 1.37(2) . ?
C17A H17A 0.9300 . ?
S3B C18B 1.562(19) . ?
C18B C17B 1.36(2) . ?
C18B H18B 0.9300 . ?
C17B C19B 1.38(2) . ?
C17B H17B 0.9300 . ?
C19B H19B 0.9300 . ?
C21 C22 1.403(15) . ?
C22 C23 1.375(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.56(2) . ?
C25 C25 1.48(2) 3 ?
C26 C27 1.345(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(15) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

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
O3 Er1 O4 74.7(3) . . ?
O3 Er1 O2 86.2(3) . . ?
O4 Er1 O2 76.2(3) . . ?
O3 Er1 O5 75.7(3) . . ?
O4 Er1 O5 120.2(3) . . ?
O2 Er1 O5 149.9(3) . . ?
O3 Er1 O1 78.7(3) . . ?
O4 Er1 O1 140.9(3) . . ?
O2 Er1 O1 73.8(3) . . ?
O5 Er1 O1 79.1(3) . . ?
O3 Er1 O6 121.4(3) . . ?
O4 Er1 O6 79.6(3) . . ?
O2 Er1 O6 136.4(3) . . ?
O5 Er1 O6 73.6(3) . . ?
O1 Er1 O6 139.3(3) . . ?
O3 Er1 N1 145.7(3) . . ?
O4 Er1 N1 139.4(3) . . ?
O2 Er1 N1 103.3(3) . . ?
O5 Er1 N1 80.6(3) . . ?
O1 Er1 N1 72.8(3) . . ?
O6 Er1 N1 73.4(3) . . ?
O3 Er1 N2 147.8(3) . 3 ?
O4 Er1 N2 78.6(3) . 3 ?
O2 Er1 N2 70.2(3) . 3 ?
O5 Er1 N2 134.5(3) . 3 ?
O1 Er1 N2 113.3(3) . 3 ?
O6 Er1 N2 69.8(3) . 3 ?
N1 Er1 N2 63.9(3) . 3 ?
C5 O1 Er1 135.4(7) . . ?
C7 O2 Er1 134.7(7) . . ?
C13 O3 Er1 135.3(9) . . ?
C15 O4 Er1 130.4(8) . . ?
C21 O5 Er1 139.6(7) . . ?
C23 O6 Er1 132.5(7) . . ?
C25 N1 C28 117.9(10) . . ?
C25 N1 Er1 119.7(7) . . ?
C28 N1 Er1 121.5(8) . . ?
C25 N2 C26 115.9(10) . . ?
C25 N2 Yb1 119.7(7) . 3 ?
C26 N2 Yb1 123.5(8) . 3 ?
C25 N2 Er1 119.7(7) . 3 ?
C26 N2 Er1 123.5(8) . 3 ?
Yb1 N2 Er1 0.0 3 3 ?
C3A C4 C5 125.0(14) . . ?
S1B C4 C5 136.8(19) . . ?
C3A C4 S1A 116.3(12) . . ?
C5 C4 S1A 118.7(10) . . ?
S1B C4 C3B 113(2) . . ?
C5 C4 C3B 108(2) . . ?
C4 C3A C2A 103.1(15) . . ?
C4 C3A H3A 128.4 . . ?
C2A C3A H3A 128.4 . . ?
C1A C2A C3A 114.0(15) . . ?
C1A C2A H2A 123.0 . . ?
C3A C2A H2A 123.0 . . ?
C2A C1A S1A 116.6(13) . . ?
C2A C1A H1A 121.7 . . ?
S1A C1A H1A 121.7 . . ?
C1A S1A C4 89.9(8) . . ?
C4 S1B C2B 102(2) . . ?
C1B C2B S1B 114(2) . . ?
C1B C2B H2B 123.2 . . ?
S1B C2B H2B 123.2 . . ?
C2B C1B C3B 116(2) . . ?
C2B C1B H1B 122.2 . . ?
C3B C1B H1B 122.2 . . ?
C1B C3B C4 89.3(18) . . ?
C1B C3B H3B 135.4 . . ?
C4 C3B H3B 135.4 . . ?
O1 C5 C6 124.2(11) . . ?
O1 C5 C4 115.8(11) . . ?
C6 C5 C4 120.0(11) . . ?
C7 C6 C5 123.1(12) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
O2 C7 C6 128.4(11) . . ?
O2 C7 C8 111.5(11) . . ?
C6 C7 C8 120.1(12) . . ?
F1 C8 F3 105.1(17) . . ?
F1 C8 F2 109.9(17) . . ?
F3 C8 F2 96.3(16) . . ?
F1 C8 C7 116.3(16) . . ?
F3 C8 C7 113.6(15) . . ?
F2 C8 C7 113.6(14) . . ?
C13 C12 S2B 128(2) . . ?
C13 C12 C11A 127.0(19) . . ?
C13 C12 C11B 117(3) . . ?
S2B C12 C11B 113(2) . . ?
C13 C12 S2A 119.7(14) . . ?
C11A C12 S2A 113.0(15) . . ?
C12 C11A C10A 103(2) . . ?
C12 C11A H11A 128.3 . . ?
C10A C11A H11A 128.3 . . ?
C9A C10A C11A 114(2) . . ?
C9A C10A H10A 122.8 . . ?
C11A C10A H10A 122.8 . . ?
C10A C9A S2A 112.0(18) . . ?
C10A C9A H9A 124.0 . . ?
S2A C9A H9A 124.0 . . ?
C9A S2A C12 93.5(11) . . ?
C12 S2B C10B 103(3) . . ?
C9B C10B S2B 112(3) . . ?
C9B C10B H10B 123.8 . . ?
S2B C10B H10B 123.8 . . ?
C10B C9B C11B 111(3) . . ?
C10B C9B H9B 124.3 . . ?
C11B C9B H9B 124.3 . . ?
C9B C11B C12 93.2(18) . . ?
C9B C11B H11B 133.4 . . ?
C12 C11B H11B 133.4 . . ?
O3 C13 C14 122.1(13) . . ?
O3 C13 C12 115.5(15) . . ?
C14 C13 C12 122.4(15) . . ?
C15 C14 C13 125.0(13) . . ?
C15 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
O4 C15 C14 126.1(13) . . ?
O4 C15 C16 112.8(13) . . ?
C14 C15 C16 121.1(13) . . ?
F6 C16 F4 107.5(17) . . ?
F6 C16 F5 104.8(19) . . ?
F4 C16 F5 105.7(16) . . ?
F6 C16 C15 112.5(15) . . ?
F4 C16 C15 114.5(17) . . ?
F5 C16 C15 111.1(16) . . ?
C21 C20 C19A 126.8(16) . . ?
C21 C20 S3B 117.4(10) . . ?
C21 C20 C19B 132.6(15) . . ?
S3B C20 C19B 110.0(13) . . ?
C21 C20 S3A 122.4(11) . . ?
C19A C20 S3A 110.3(14) . . ?
C18A C19A C20 97.5(15) . . ?
C18A C19A H19A 131.2 . . ?
C20 C19A H19A 131.2 . . ?
C17A C18A C19A 111.5(18) . . ?
C17A C18A H18A 124.3 . . ?
C19A C18A H18A 124.3 . . ?
S3A C17A C18A 119.4(19) . . ?
S3A C17A H17A 120.3 . . ?
C18A C17A H17A 120.3 . . ?
C17A S3A C20 99.9(12) . . ?
C18B S3B C20 97.2(11) . . ?
C17B C18B S3B 112.6(16) . . ?
C17B C18B H18B 123.7 . . ?
S3B C18B H18B 123.7 . . ?
C18B C17B C19B 118.3(18) . . ?
C18B C17B H17B 120.8 . . ?
C19B C17B H17B 120.8 . . ?
C17B C19B C20 101.2(16) . . ?
C17B C19B H19B 129.4 . . ?
C20 C19B H19B 129.4 . . ?
O5 C21 C22 121.2(11) . . ?
O5 C21 C20 117.6(11) . . ?
C22 C21 C20 121.2(11) . . ?
C23 C22 C21 122.7(11) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
O6 C23 C22 128.7(11) . . ?
O6 C23 C24 111.6(11) . . ?
C22 C23 C24 119.5(11) . . ?
F9 C24 F7 111.5(17) . . ?
F9 C24 F8 106.1(17) . . ?
F7 C24 F8 106.4(15) . . ?
F9 C24 C23 111.9(14) . . ?
F7 C24 C23 111.8(15) . . ?
F8 C24 C23 108.7(15) . . ?
N1 C25 N2 125.3(10) . . ?
N1 C25 C25 117.5(12) . 3 ?
N2 C25 C25 117.2(13) . 3 ?
N2 C26 C27 123.2(11) . . ?
N2 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C26 C27 C28 116.5(10) . . ?
C26 C27 H27 121.7 . . ?
C28 C27 H27 121.7 . . ?
N1 C28 C27 121.2(11) . . ?
N1 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?

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
C5 C4 C3A C2A -176.7(15) . . . . ?
S1A C4 C3A C2A 2(3) . . . . ?
C4 C3A C2A C1A -2(3) . . . . ?
C3A C2A C1A S1A 1(3) . . . . ?
C2A C1A S1A C4 0(2) . . . . ?
C3A C4 S1A C1A -2(2) . . . . ?
C5 C4 S1A C1A 177.6(14) . . . . ?
C5 C4 S1B C2B -173(7) . . . . ?
C3B C4 S1B C2B 25(8) . . . . ?
C4 S1B C2B C1B -14(13) . . . . ?
S1B C2B C1B C3B -2(17) . . . . ?
C2B C1B C3B C4 15(13) . . . . ?
S1B C4 C3B C1B -24(8) . . . . ?
C5 C4 C3B C1B 169(6) . . . . ?
Er1 O1 C5 C6 7(2) . . . . ?
Er1 O1 C5 C4 -172.6(8) . . . . ?
C3A C4 C5 O1 -174(2) . . . . ?
S1B C4 C5 O1 -177(4) . . . . ?
S1A C4 C5 O1 7.3(16) . . . . ?
C3B C4 C5 O1 -15(5) . . . . ?
C3A C4 C5 C6 7(3) . . . . ?
S1B C4 C5 C6 3(5) . . . . ?
S1A C4 C5 C6 -172.3(11) . . . . ?
C3B C4 C5 C6 166(5) . . . . ?
O1 C5 C6 C7 -1(2) . . . . ?
C4 C5 C6 C7 178.4(13) . . . . ?
Er1 O2 C7 C6 0(2) . . . . ?
Er1 O2 C7 C8 -179.1(11) . . . . ?
C5 C6 C7 O2 -2(2) . . . . ?
C5 C6 C7 C8 176.8(15) . . . . ?
O2 C7 C8 F1 81(2) . . . . ?
C6 C7 C8 F1 -98(2) . . . . ?
O2 C7 C8 F3 -41(2) . . . . ?
C6 C7 C8 F3 139.8(16) . . . . ?
O2 C7 C8 F2 -149.6(16) . . . . ?
C6 C7 C8 F2 31(2) . . . . ?
C13 C12 C11A C10A 170(2) . . . . ?
S2A C12 C11A C10A -16(3) . . . . ?
C12 C11A C10A C9A 20(3) . . . . ?
C11A C10A C9A S2A -16(3) . . . . ?
C10A C9A S2A C12 5(2) . . . . ?
C13 C12 S2A C9A -177.6(18) . . . . ?
C11A C12 S2A C9A 8(2) . . . . ?
C13 C12 S2B C10B -143(5) . . . . ?
C11B C12 S2B C10B 20(7) . . . . ?
C12 S2B C10B C9B -29(9) . . . . ?
S2B C10B C9B C11B 26(12) . . . . ?
C10B C9B C11B C12 -11(10) . . . . ?
C13 C12 C11B C9B 159(5) . . . . ?
S2B C12 C11B C9B -7(8) . . . . ?
Er1 O3 C13 C14 -11(2) . . . . ?
Er1 O3 C13 C12 167.1(11) . . . . ?
S2B C12 C13 O3 -149(3) . . . . ?
C11A C12 C13 O3 -179(2) . . . . ?
C11B C12 C13 O3 48(6) . . . . ?
S2A C12 C13 O3 7(2) . . . . ?
S2B C12 C13 C14 29(4) . . . . ?
C11A C12 C13 C14 -1(3) . . . . ?
C11B C12 C13 C14 -134(6) . . . . ?
S2A C12 C13 C14 -174.4(13) . . . . ?
O3 C13 C14 C15 -8(2) . . . . ?
C12 C13 C14 C15 173.6(16) . . . . ?
Er1 O4 C15 C14 22.2(19) . . . . ?
Er1 O4 C15 C16 -158.7(11) . . . . ?
C13 C14 C15 O4 2(2) . . . . ?
C13 C14 C15 C16 -176.9(16) . . . . ?
O4 C15 C16 F6 57(2) . . . . ?
C14 C15 C16 F6 -123.5(17) . . . . ?
O4 C15 C16 F4 -179.5(15) . . . . ?
C14 C15 C16 F4 0(3) . . . . ?
O4 C15 C16 F5 -60(2) . . . . ?
C14 C15 C16 F5 119.3(18) . . . . ?
C21 C20 C19A C18A -180(2) . . . . ?
S3A C20 C19A C18A -8(4) . . . . ?
C20 C19A C18A C17A 2(5) . . . . ?
C19A C18A C17A S3A 7(6) . . . . ?
C18A C17A S3A C20 -12(4) . . . . ?
C21 C20 S3A C17A -176(2) . . . . ?
C19A C20 S3A C17A 12(4) . . . . ?
C21 C20 S3B C18B 179.0(17) . . . . ?
C19B C20 S3B C18B -2(3) . . . . ?
C20 S3B C18B C17B 6(3) . . . . ?
S3B C18B C17B C19B -9(5) . . . . ?
C18B C17B C19B C20 7(6) . . . . ?
C21 C20 C19B C17B 176(2) . . . . ?
S3B C20 C19B C17B -2(5) . . . . ?
Er1 O5 C21 C22 -6.2(18) . . . . ?
Er1 O5 C21 C20 174.2(8) . . . . ?
C19A C20 C21 O5 -5(4) . . . . ?
S3B C20 C21 O5 6.5(16) . . . . ?
C19B C20 C21 O5 -172(4) . . . . ?
S3A C20 C21 O5 -175.4(15) . . . . ?
C19A C20 C21 C22 176(3) . . . . ?
S3B C20 C21 C22 -173.1(11) . . . . ?
C19B C20 C21 C22 8(4) . . . . ?
S3A C20 C21 C22 5(2) . . . . ?
O5 C21 C22 C23 8.9(18) . . . . ?
C20 C21 C22 C23 -171.5(11) . . . . ?
Er1 O6 C23 C22 -15(2) . . . . ?
Er1 O6 C23 C24 159.5(10) . . . . ?
C21 C22 C23 O6 1(2) . . . . ?
C21 C22 C23 C24 -172.9(13) . . . . ?
O6 C23 C24 F9 -57.9(19) . . . . ?
C22 C23 C24 F9 117.3(16) . . . . ?
O6 C23 C24 F7 176.1(14) . . . . ?
C22 C23 C24 F7 -9(2) . . . . ?
O6 C23 C24 F8 58.9(18) . . . . ?
C22 C23 C24 F8 -125.8(14) . . . . ?
C28 N1 C25 N2 0.6(17) . . . . ?
Er1 N1 C25 N2 169.8(8) . . . . ?
C28 N1 C25 C25 178.4(12) . . . 3 ?
Er1 N1 C25 C25 -12.4(16) . . . 3 ?
C26 N2 C25 N1 -1.3(17) . . . . ?
Yb1 N2 C25 N1 168.4(8) 3 . . . ?
Er1 N2 C25 N1 168.4(8) 3 . . . ?
C26 N2 C25 C25 -179.1(12) . . . 3 ?
Yb1 N2 C25 C25 -9.3(16) 3 . . 3 ?
Er1 N2 C25 C25 -9.3(16) 3 . . 3 ?
C25 N2 C26 C27 0.1(19) . . . . ?
Yb1 N2 C26 C27 -169.2(10) 3 . . . ?
Er1 N2 C26 C27 -169.2(10) 3 . . . ?
N2 C26 C27 C28 2(2) . . . . ?
C25 N1 C28 C27 1.3(17) . . . . ?
Er1 N1 C28 C27 -167.7(9) . . . . ?
C26 C27 C28 N1 -2.3(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1B H1B F3 0.93 2.44 3.33(6) 161.4 2_545
C10A H10A F8 0.93 2.63 3.22(2) 121.9 4_666
C17B H17B O4 0.93 2.65 3.46(3) 146.1 3_655
C26 H26 F6 0.93 2.52 3.432(16) 167.5 3
C26 H26 O4 0.93 2.53 3.069(15) 117.2 3

_refine_diff_density_max         1.040
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.132



