# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_150K
_database_code_depnum_ccdc_archive 'CCDC 2196277'
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Dy N2 O11 S2, 3(H2 O)'
_chemical_formula_sum            'C18 H22 Dy N2 O14 S2'
_chemical_formula_weight         716.99
_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'
Dy Dy -0.1892 4.4098 '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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5950(6)
_cell_length_b                   14.3135(12)
_cell_length_c                   18.6879(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.095(3)
_cell_angle_gamma                90
_cell_volume                     2295.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.7456
_shelx_estimated_absorpt_T_min   0.5336
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0891 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.7693.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57741
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.558
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4910
_reflns_number_total             5256
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5256
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0172
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+3.0067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Dy1-H7A \\sim Dy1-H7B
 with sigma of 0.02
 Dy1-H8A \\sim Dy1-H8B
 with sigma of 0.02
3.a Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B), O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
3.b Rotating group:
 O5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17)
;
_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
Dy1 Dy 0.53515(2) 0.54647(2) 0.76999(2) 0.00857(3) Uani 1 1 d D . . . .
S1 S 0.27495(6) 0.61627(4) 0.35362(3) 0.01095(10) Uani 1 1 d . . . . .
S2 S 0.23018(6) 0.63789(4) 1.12693(3) 0.01059(10) Uani 1 1 d . . . . .
O4 O 0.41398(17) 0.58616(11) 0.66599(8) 0.0145(3) Uani 1 1 d . . . . .
O5 O 0.39705(17) 0.40010(10) 0.73339(8) 0.0136(3) Uani 1 1 d . . . . .
H5A H 0.348734 0.379539 0.768729 0.020 Uiso 1 1 d R U . . .
H5B H 0.462365 0.357586 0.725058 0.020 Uiso 1 1 d R U . . .
O6 O 0.30161(16) 0.54082(11) 0.82237(8) 0.0138(3) Uani 1 1 d . . . . .
O7 O 0.78404(17) 0.61779(11) 0.77786(9) 0.0171(3) Uani 1 1 d G . . . .
H7A H 0.869356 0.592415 0.768454 0.026 Uiso 1 1 d DG U . . .
H7B H 0.804660 0.675617 0.781089 0.026 Uiso 1 1 d DG U . . .
O8 O 0.4869(2) 0.70829(11) 0.78155(9) 0.0204(3) Uani 1 1 d G . . . .
H8A H 0.434385 0.740441 0.750879 0.031 Uiso 1 1 d DG U . . .
H8B H 0.542000 0.747999 0.804819 0.031 Uiso 1 1 d DG U . . .
O9 O 0.36543(18) 0.69547(11) 0.32971(8) 0.0154(3) Uani 1 1 d . . . . .
O10 O 0.31727(18) 0.52827(10) 0.31995(8) 0.0144(3) Uani 1 1 d . . . . .
O11 O 0.10713(17) 0.63197(11) 0.34574(8) 0.0166(3) Uani 1 1 d . . . . .
O12 O 0.28427(18) 0.73230(11) 1.14121(8) 0.0172(3) Uani 1 1 d . . . . .
O13 O 0.32810(18) 0.56969(11) 1.16665(8) 0.0167(3) Uani 1 1 d . . . . .
O14 O 0.06638(17) 0.62400(11) 1.13797(8) 0.0175(3) Uani 1 1 d . . . . .
N1 N 0.2608(2) 0.44642(12) 0.59766(10) 0.0133(4) Uani 1 1 d . . . . .
N2 N 0.55473(19) 0.59336(12) 0.90114(9) 0.0111(3) Uani 1 1 d . . . . .
C1 C 0.3951(2) 0.59201(14) 0.59719(11) 0.0115(4) Uani 1 1 d . . . . .
C2 C 0.1733(3) 0.45120(15) 0.45527(12) 0.0156(4) Uani 1 1 d . . . . .
H2 H 0.141084 0.452266 0.405846 0.019 Uiso 1 1 calc R U . . .
C3 C 0.6825(2) 0.63571(15) 1.01304(11) 0.0141(4) Uani 1 1 d . . . . .
H3 H 0.777207 0.650269 1.039233 0.017 Uiso 1 1 calc R U . . .
C4 C 0.3058(2) 0.52149(15) 0.55870(11) 0.0109(4) Uani 1 1 d . . . . .
C5 C 0.1376(2) 0.57105(16) 0.91858(12) 0.0149(4) Uani 1 1 d . . . . .
H5 H 0.045922 0.557462 0.889791 0.018 Uiso 1 1 calc R U . . .
C6 C 0.2538(2) 0.61460(14) 1.03527(11) 0.0115(4) Uani 1 1 d . . . . .
C7 C 0.1784(3) 0.37585(16) 0.56938(12) 0.0166(4) Uani 1 1 d . . . . .
H7 H 0.152923 0.324095 0.598332 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4042(2) 0.61580(14) 1.00659(11) 0.0100(4) Uani 1 1 d . . . . .
C9 C 0.1255(2) 0.59365(15) 0.99112(11) 0.0133(4) Uani 1 1 d . . . . .
H9 H 0.025386 0.594489 1.010336 0.016 Uiso 1 1 calc R U . . .
C10 C 0.6829(2) 0.61414(15) 0.93997(11) 0.0135(4) Uani 1 1 d . . . . .
H10 H 0.779292 0.614484 0.917410 0.016 Uiso 1 1 calc R U . . .
C11 C 0.4547(2) 0.66266(15) 0.55524(11) 0.0138(4) Uani 1 1 d . . . . .
H11 H 0.522060 0.708326 0.577037 0.017 Uiso 1 1 calc R U . . .
C12 C 0.4158(2) 0.59407(14) 0.93322(11) 0.0102(4) Uani 1 1 d . . . . .
C13 C 0.3235(2) 0.60261(15) 0.44591(11) 0.0117(4) Uani 1 1 d . . . . .
C14 C 0.2656(2) 0.52510(14) 0.48446(11) 0.0112(4) Uani 1 1 d . . . . .
C15 C 0.1295(3) 0.37788(16) 0.49713(12) 0.0180(4) Uani 1 1 d . . . . .
H15 H 0.066436 0.329030 0.476986 0.022 Uiso 1 1 calc R U . . .
C16 C 0.5450(2) 0.63566(15) 1.04634(11) 0.0122(4) Uani 1 1 d . . . . .
H16 H 0.543876 0.648930 1.096114 0.015 Uiso 1 1 calc R U . . .
C17 C 0.4170(2) 0.66743(14) 0.48145(11) 0.0127(4) Uani 1 1 d . . . . .
H17 H 0.457670 0.717545 0.454867 0.015 Uiso 1 1 calc R U . . .
C18 C 0.2811(2) 0.56823(14) 0.88825(11) 0.0116(4) Uani 1 1 d . . . . .
O1 O 0.04281(18) 0.52651(11) 0.73535(9) 0.0184(3) Uani 1 1 d G . . . .
H1A H 0.119544 0.521245 0.765117 0.028 Uiso 1 1 d G U . . .
H1B H 0.010394 0.471064 0.729049 0.028 Uiso 1 1 d G U . . .
O2 O 0.20174(17) 0.30479(11) 0.81158(8) 0.0167(3) Uani 1 1 d G . . . .
H2A H 0.253679 0.262782 0.833922 0.025 Uiso 1 1 d G U . . .
H2B H 0.131236 0.319445 0.839683 0.025 Uiso 1 1 d G U . . .
O3 O 0.42298(19) 0.18132(12) 0.85248(10) 0.0244(4) Uani 1 1 d G . . . .
H3A H 0.512977 0.203789 0.848126 0.037 Uiso 1 1 d G U . . .
H3B H 0.421716 0.131948 0.827302 0.037 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.2285(14) . ?
Dy1 O5 2.4856(15) . ?
Dy1 O6 2.2817(15) . ?
Dy1 O7 2.3677(15) . ?
Dy1 O8 2.3650(16) . ?
Dy1 O10 2.4099(15) 3_666 ?
Dy1 O13 2.3232(15) 3_667 ?
Dy1 N2 2.5380(17) . ?
S1 O9 1.4584(16) . ?
S1 O10 1.4628(15) . ?
S1 O11 1.4594(15) . ?
S1 C13 1.763(2) . ?
S2 O12 1.4492(16) . ?
S2 O13 1.4645(15) . ?
S2 O14 1.4475(15) . ?
S2 C6 1.768(2) . ?
O4 C1 1.290(2) . ?
O5 H5A 0.8513 . ?
O5 H5B 0.8481 . ?
O6 C18 1.313(3) . ?
O7 H7A 0.8452 . ?
O7 H7B 0.8479 . ?
O8 H8A 0.8463 . ?
O8 H8B 0.8450 . ?
N1 C4 1.366(3) . ?
N1 C7 1.327(3) . ?
N2 C10 1.320(3) . ?
N2 C12 1.365(3) . ?
C1 C4 1.438(3) . ?
C1 C11 1.394(3) . ?
C2 H2 0.9500 . ?
C2 C14 1.413(3) . ?
C2 C15 1.374(3) . ?
C3 H3 0.9500 . ?
C3 C10 1.400(3) . ?
C3 C16 1.365(3) . ?
C4 C14 1.413(3) . ?
C5 H5 0.9500 . ?
C5 C9 1.403(3) . ?
C5 C18 1.385(3) . ?
C6 C8 1.426(3) . ?
C6 C9 1.374(3) . ?
C7 H7 0.9500 . ?
C7 C15 1.393(3) . ?
C8 C12 1.415(3) . ?
C8 C16 1.414(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C17 1.401(3) . ?
C12 C18 1.442(3) . ?
C13 C14 1.427(3) . ?
C13 C17 1.375(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
O1 H1A 0.8429 . ?
O1 H1B 0.8472 . ?
O2 H2A 0.8456 . ?
O2 H2B 0.8493 . ?
O3 H3A 0.8456 . ?
O3 H3B 0.8487 . ?

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
O4 Dy1 O5 77.36(5) . . ?
O4 Dy1 O6 90.15(5) . . ?
O4 Dy1 O7 108.81(6) . . ?
O4 Dy1 O8 75.76(5) . . ?
O4 Dy1 O10 75.15(5) . 3_666 ?
O4 Dy1 O13 145.76(6) . 3_667 ?
O4 Dy1 N2 141.11(6) . . ?
O5 Dy1 N2 119.63(5) . . ?
O6 Dy1 O5 70.74(5) . . ?
O6 Dy1 O7 143.27(5) . . ?
O6 Dy1 O8 80.38(6) . . ?
O6 Dy1 O10 142.35(5) . 3_666 ?
O6 Dy1 O13 100.87(5) . 3_667 ?
O6 Dy1 N2 66.99(5) . . ?
O7 Dy1 O5 142.84(5) . . ?
O7 Dy1 O10 74.15(5) . 3_666 ?
O7 Dy1 N2 79.24(6) . . ?
O8 Dy1 O5 140.10(5) . . ?
O8 Dy1 O7 74.59(6) . . ?
O8 Dy1 O10 126.86(6) . 3_666 ?
O8 Dy1 N2 69.86(6) . . ?
O10 Dy1 O5 72.27(5) 3_666 . ?
O10 Dy1 N2 141.34(5) 3_666 . ?
O13 Dy1 O5 75.99(5) 3_667 . ?
O13 Dy1 O7 81.16(6) 3_667 . ?
O13 Dy1 O8 137.79(5) 3_667 . ?
O13 Dy1 O10 76.52(5) 3_667 3_666 ?
O13 Dy1 N2 72.04(5) 3_667 . ?
O9 S1 O10 112.85(9) . . ?
O9 S1 O11 112.95(9) . . ?
O9 S1 C13 106.50(9) . . ?
O10 S1 C13 105.91(9) . . ?
O11 S1 O10 110.89(9) . . ?
O11 S1 C13 107.22(9) . . ?
O12 S2 O13 111.00(10) . . ?
O12 S2 C6 107.57(10) . . ?
O13 S2 C6 105.82(9) . . ?
O14 S2 O12 113.99(9) . . ?
O14 S2 O13 111.90(10) . . ?
O14 S2 C6 106.00(10) . . ?
C1 O4 Dy1 155.99(14) . . ?
Dy1 O5 H5A 108.9 . . ?
Dy1 O5 H5B 110.1 . . ?
H5A O5 H5B 104.5 . . ?
C18 O6 Dy1 123.89(13) . . ?
Dy1 O7 H7A 126.4 . . ?
Dy1 O7 H7B 127.6 . . ?
H7A O7 H7B 104.7 . . ?
Dy1 O8 H8A 124.1 . . ?
Dy1 O8 H8B 127.6 . . ?
H8A O8 H8B 104.3 . . ?
S1 O10 Dy1 146.59(9) . 3_666 ?
S2 O13 Dy1 175.15(11) . 3_667 ?
C7 N1 C4 123.16(19) . . ?
C10 N2 Dy1 126.90(14) . . ?
C10 N2 C12 118.73(18) . . ?
C12 N2 Dy1 114.34(12) . . ?
O4 C1 C4 119.22(19) . . ?
O4 C1 C11 125.27(19) . . ?
C11 C1 C4 115.51(18) . . ?
C14 C2 H2 119.4 . . ?
C15 C2 H2 119.4 . . ?
C15 C2 C14 121.1(2) . . ?
C10 C3 H3 120.3 . . ?
C16 C3 H3 120.3 . . ?
C16 C3 C10 119.46(19) . . ?
N1 C4 C1 116.41(18) . . ?
N1 C4 C14 119.42(19) . . ?
C14 C4 C1 124.16(19) . . ?
C9 C5 H5 119.5 . . ?
C18 C5 H5 119.5 . . ?
C18 C5 C9 121.09(19) . . ?
C8 C6 S2 121.06(15) . . ?
C9 C6 S2 119.50(15) . . ?
C9 C6 C8 119.43(19) . . ?
N1 C7 H7 120.1 . . ?
N1 C7 C15 119.8(2) . . ?
C15 C7 H7 120.1 . . ?
C12 C8 C6 118.32(18) . . ?
C16 C8 C6 124.92(19) . . ?
C16 C8 C12 116.75(18) . . ?
C5 C9 H9 119.0 . . ?
C6 C9 C5 122.09(19) . . ?
C6 C9 H9 119.0 . . ?
N2 C10 C3 122.71(19) . . ?
N2 C10 H10 118.6 . . ?
C3 C10 H10 118.6 . . ?
C1 C11 H11 119.5 . . ?
C1 C11 C17 121.07(19) . . ?
C17 C11 H11 119.5 . . ?
N2 C12 C8 122.44(18) . . ?
N2 C12 C18 115.86(18) . . ?
C8 C12 C18 121.67(18) . . ?
C14 C13 S1 120.63(16) . . ?
C17 C13 S1 119.93(16) . . ?
C17 C13 C14 119.43(19) . . ?
C2 C14 C13 126.20(19) . . ?
C4 C14 C2 117.00(19) . . ?
C4 C14 C13 116.80(18) . . ?
C2 C15 C7 119.4(2) . . ?
C2 C15 H15 120.3 . . ?
C7 C15 H15 120.3 . . ?
C3 C16 C8 119.88(19) . . ?
C3 C16 H16 120.1 . . ?
C8 C16 H16 120.1 . . ?
C11 C17 H17 118.6 . . ?
C13 C17 C11 122.75(19) . . ?
C13 C17 H17 118.6 . . ?
O6 C18 C5 124.07(19) . . ?
O6 C18 C12 118.60(18) . . ?
C5 C18 C12 117.29(19) . . ?
H1A O1 H1B 104.3 . . ?
H2A O2 H2B 104.2 . . ?
H3A O3 H3B 104.3 . . ?

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
Dy1 O4 C1 C4 93.8(4) . . . . ?
Dy1 O4 C1 C11 -86.4(4) . . . . ?
Dy1 O6 C18 C5 175.29(16) . . . . ?
Dy1 O6 C18 C12 -7.0(3) . . . . ?
Dy1 N2 C10 C3 -177.38(15) . . . . ?
Dy1 N2 C12 C8 178.15(15) . . . . ?
Dy1 N2 C12 C18 0.1(2) . . . . ?
S1 C13 C14 C2 2.9(3) . . . . ?
S1 C13 C14 C4 -177.81(15) . . . . ?
S1 C13 C17 C11 177.39(16) . . . . ?
S2 C6 C8 C12 178.30(15) . . . . ?
S2 C6 C8 C16 -0.5(3) . . . . ?
S2 C6 C9 C5 -177.52(17) . . . . ?
O4 C1 C4 N1 -7.1(3) . . . . ?
O4 C1 C4 C14 174.00(19) . . . . ?
O4 C1 C11 C17 -174.5(2) . . . . ?
O9 S1 O10 Dy1 -8.2(2) . . . 3_666 ?
O9 S1 C13 C14 -174.03(16) . . . . ?
O9 S1 C13 C17 6.47(19) . . . . ?
O10 S1 C13 C14 -53.66(18) . . . . ?
O10 S1 C13 C17 126.84(17) . . . . ?
O11 S1 O10 Dy1 119.70(16) . . . 3_666 ?
O11 S1 C13 C14 64.80(18) . . . . ?
O11 S1 C13 C17 -114.70(17) . . . . ?
O12 S2 C6 C8 61.79(19) . . . . ?
O12 S2 C6 C9 -119.17(18) . . . . ?
O13 S2 C6 C8 -56.92(19) . . . . ?
O13 S2 C6 C9 122.12(18) . . . . ?
O14 S2 C6 C8 -175.90(16) . . . . ?
O14 S2 C6 C9 3.1(2) . . . . ?
N1 C4 C14 C2 2.9(3) . . . . ?
N1 C4 C14 C13 -176.49(18) . . . . ?
N1 C7 C15 C2 2.9(3) . . . . ?
N2 C12 C18 O6 4.1(3) . . . . ?
N2 C12 C18 C5 -178.05(19) . . . . ?
C1 C4 C14 C2 -178.28(19) . . . . ?
C1 C4 C14 C13 2.4(3) . . . . ?
C1 C11 C17 C13 -1.6(3) . . . . ?
C4 N1 C7 C15 -2.2(3) . . . . ?
C4 C1 C11 C17 5.3(3) . . . . ?
C6 C8 C12 N2 -179.92(18) . . . . ?
C6 C8 C12 C18 -2.0(3) . . . . ?
C6 C8 C16 C3 -179.4(2) . . . . ?
C7 N1 C4 C1 -179.76(19) . . . . ?
C7 N1 C4 C14 -0.8(3) . . . . ?
C8 C6 C9 C5 1.5(3) . . . . ?
C8 C12 C18 O6 -173.98(18) . . . . ?
C8 C12 C18 C5 3.9(3) . . . . ?
C9 C5 C18 O6 174.6(2) . . . . ?
C9 C5 C18 C12 -3.1(3) . . . . ?
C9 C6 C8 C12 -0.7(3) . . . . ?
C9 C6 C8 C16 -179.6(2) . . . . ?
C10 N2 C12 C8 -0.3(3) . . . . ?
C10 N2 C12 C18 -178.36(19) . . . . ?
C10 C3 C16 C8 -1.3(3) . . . . ?
C11 C1 C4 N1 173.08(18) . . . . ?
C11 C1 C4 C14 -5.8(3) . . . . ?
C12 N2 C10 C3 0.9(3) . . . . ?
C12 C8 C16 C3 1.8(3) . . . . ?
C13 S1 O10 Dy1 -124.31(17) . . . 3_666 ?
C14 C2 C15 C7 -0.8(3) . . . . ?
C14 C13 C17 C11 -2.1(3) . . . . ?
C15 C2 C14 C4 -2.1(3) . . . . ?
C15 C2 C14 C13 177.2(2) . . . . ?
C16 C3 C10 N2 -0.1(3) . . . . ?
C16 C8 C12 N2 -1.0(3) . . . . ?
C16 C8 C12 C18 176.94(19) . . . . ?
C17 C13 C14 C2 -177.6(2) . . . . ?
C17 C13 C14 C4 1.7(3) . . . . ?
C18 C5 C9 C6 0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT417_150K                
;
PROBLEM: Short Inter D-H..H-D       H2B      ..H8A      .       2.09 Ang.  
RESPONSE: This alert is related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_353K
_database_code_depnum_ccdc_archive 'CCDC 2196279'
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Dy N2 O11 S2, H2 O'
_chemical_formula_sum            'C18 H18 Dy N2 O12 S2'
_chemical_formula_weight         680.96
_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'
Dy Dy -0.1892 4.4098 '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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6718(15)
_cell_length_b                   13.812(2)
_cell_length_c                   18.557(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.984(6)
_cell_angle_gamma                90
_cell_volume                     2221.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    353
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.7456
_shelx_estimated_absorpt_T_min   0.5489
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1243 before and 0.0893 after correction.
The Ratio of minimum to maximum transmission is 0.7362.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.502
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      353
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3988
_reflns_number_total             4579
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.067
_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)+(0.0315P)²+3.9107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B)
2.b Rotating group:
 O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17)
;
_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
Dy1 Dy 0.48660(2) 0.55490(2) 0.23050(2) 0.03166(8) Uani 1 1 d . . . . .
S1 S 0.75312(13) 0.63727(8) -0.13785(5) 0.0348(2) Uani 1 1 d . . . . .
S2 S 0.66323(15) 0.62106(9) 0.64196(6) 0.0423(3) Uani 1 1 d . . . . .
O1 O 0.7115(4) 0.5634(3) 0.17353(16) 0.0420(8) Uani 1 1 d . . . . .
O2 O 0.6361(4) 0.5929(3) 0.32655(16) 0.0483(8) Uani 1 1 d . . . . .
O3 O 0.2320(5) 0.6216(3) 0.2389(2) 0.0664(11) Uani 1 1 d . . . . .
H3A H 0.233822 0.672329 0.266709 0.100 Uiso 1 1 d R U . . .
H3B H 0.171985 0.581526 0.260778 0.100 Uiso 1 1 d R U . . .
O4 O 0.5037(4) 0.7319(3) 0.2323(2) 0.0581(10) Uani 1 1 d . . . . .
H4A H 0.425711 0.755357 0.209031 0.087 Uiso 1 1 d R U . . .
H4B H 0.493961 0.752067 0.275321 0.087 Uiso 1 1 d R U . . .
O5 O 0.6313(6) 0.3971(4) 0.2468(3) 0.0949(17) Uani 1 1 d . . . . .
H5A H 0.595594 0.363727 0.282424 0.142 Uiso 1 1 d R U . . .
H5B H 0.726664 0.408398 0.260326 0.142 Uiso 1 1 d R U . . .
O7 O 0.5581(5) 0.6973(3) 0.6604(2) 0.0642(11) Uani 1 1 d . . . . .
O8 O 0.6242(5) 0.5286(3) 0.67393(18) 0.0535(9) Uani 1 1 d . . . . .
O9 O 0.8241(5) 0.6442(3) 0.65605(19) 0.0629(11) Uani 1 1 d . . . . .
O10 O 0.6894(4) 0.7317(3) -0.15413(18) 0.0514(9) Uani 1 1 d . . . . .
O11 O 0.6605(5) 0.5606(3) -0.17162(18) 0.0567(10) Uani 1 1 d . . . . .
O12 O 0.9148(4) 0.6284(3) -0.15356(18) 0.0534(9) Uani 1 1 d . . . . .
N1 N 0.4549(4) 0.6098(3) 0.10022(18) 0.0319(8) Uani 1 1 d . . . . .
N2 N 0.8007(6) 0.4615(3) 0.4014(2) 0.0507(11) Uani 1 1 d . . . . .
C1 C 0.5886(5) 0.6067(3) 0.0629(2) 0.0283(8) Uani 1 1 d . . . . .
C2 C 0.8864(7) 0.3862(4) 0.5082(3) 0.0535(13) Uani 1 1 d . . . . .
H2 H 0.940791 0.336370 0.531280 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3250(5) 0.6301(4) 0.0641(3) 0.0403(10) Uani 1 1 d . . . . .
H3 H 0.234258 0.633800 0.089241 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5927(5) 0.6240(3) -0.0117(2) 0.0285(8) Uani 1 1 d . . . . .
C5 C 0.6437(5) 0.6038(3) 0.5486(2) 0.0335(9) Uani 1 1 d . . . . .
C6 C 0.7388(5) 0.6193(3) -0.0444(2) 0.0298(9) Uani 1 1 d . . . . .
C7 C 0.8131(6) 0.4550(4) 0.5481(3) 0.0444(11) Uani 1 1 d . . . . .
H7 H 0.820540 0.452362 0.598205 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7267(5) 0.5295(3) 0.5140(2) 0.0325(9) Uani 1 1 d . . . . .
C9 C 0.8633(5) 0.5818(4) 0.0706(2) 0.0401(10) Uani 1 1 d . . . . .
H9 H 0.954287 0.568942 0.096844 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7254(5) 0.5832(3) 0.1054(2) 0.0320(9) Uani 1 1 d . . . . .
C11 C 0.3185(5) 0.6462(3) -0.0097(2) 0.0397(10) Uani 1 1 d . . . . .
H11 H 0.224354 0.658693 -0.033412 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4503(5) 0.6435(3) -0.0474(2) 0.0364(10) Uani 1 1 d . . . . .
H12 H 0.446223 0.654653 -0.096842 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5544(5) 0.6661(3) 0.5088(2) 0.0413(10) Uani 1 1 d . . . . .
H13 H 0.497456 0.712699 0.532427 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7207(5) 0.5297(3) 0.4378(2) 0.0360(10) Uani 1 1 d . . . . .
C15 C 0.5453(6) 0.6626(4) 0.4340(3) 0.0442(11) Uani 1 1 d . . . . .
H15 H 0.479113 0.704803 0.409000 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8685(5) 0.5992(3) -0.0034(2) 0.0372(10) Uani 1 1 d . . . . .
H16 H 0.963212 0.597064 -0.025383 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8794(7) 0.3911(4) 0.4350(3) 0.0605(15) Uani 1 1 d . . . . .
H17 H 0.930129 0.344822 0.408169 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6325(5) 0.5977(3) 0.3957(2) 0.0379(10) Uani 1 1 d . . . . .
O6 O 0.9583(7) 0.5053(5) 0.2610(3) 0.0919(17) Uani 1 1 d G . . . .
H6A H 0.884040 0.527688 0.234953 0.138 Uiso 1 1 d G U . . .
H6B H 0.997114 0.461081 0.235396 0.138 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.254(3) . ?
Dy1 O2 2.230(3) . ?
Dy1 O3 2.403(4) . ?
Dy1 O4 2.450(4) . ?
Dy1 O5 2.528(5) . ?
Dy1 O8 2.349(3) 3_666 ?
Dy1 O11 2.295(3) 3_665 ?
Dy1 N1 2.539(3) . ?
S1 O10 1.444(4) . ?
S1 O11 1.458(3) . ?
S1 O12 1.447(4) . ?
S1 C6 1.760(4) . ?
S2 O7 1.441(4) . ?
S2 O8 1.453(4) . ?
S2 O9 1.446(4) . ?
S2 C5 1.751(4) . ?
O1 C10 1.304(5) . ?
O2 C18 1.286(5) . ?
O3 H3A 0.8698 . ?
O3 H3B 0.8697 . ?
O4 H4A 0.8531 . ?
O4 H4B 0.8525 . ?
O5 H5A 0.8715 . ?
O5 H5B 0.8702 . ?
N1 C1 1.372(5) . ?
N1 C3 1.320(6) . ?
N2 C14 1.363(6) . ?
N2 C17 1.330(7) . ?
C1 C4 1.407(5) . ?
C1 C10 1.438(6) . ?
C2 H2 0.9300 . ?
C2 C7 1.374(7) . ?
C2 C17 1.360(8) . ?
C3 H3 0.9300 . ?
C3 C11 1.388(6) . ?
C4 C6 1.425(6) . ?
C4 C12 1.407(6) . ?
C5 C8 1.419(6) . ?
C5 C13 1.360(6) . ?
C6 C16 1.364(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(6) . ?
C8 C14 1.413(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(6) . ?
C9 C16 1.397(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C15 1.389(6) . ?
C14 C18 1.426(6) . ?
C15 H15 0.9300 . ?
C15 C18 1.385(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
O6 H6A 0.8497 . ?
O6 H6B 0.8501 . ?

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
O1 Dy1 O3 145.37(13) . . ?
O1 Dy1 O4 84.35(13) . . ?
O1 Dy1 O5 70.54(15) . . ?
O1 Dy1 O8 139.75(13) . 3_666 ?
O1 Dy1 O11 106.78(13) . 3_665 ?
O1 Dy1 N1 66.72(11) . . ?
O2 Dy1 O1 82.77(12) . . ?
O2 Dy1 O3 111.57(14) . . ?
O2 Dy1 O4 73.79(13) . . ?
O2 Dy1 O5 80.53(17) . . ?
O2 Dy1 O8 75.75(13) . 3_666 ?
O2 Dy1 O11 147.38(13) . 3_665 ?
O2 Dy1 N1 136.99(12) . . ?
O3 Dy1 O4 70.83(14) . . ?
O3 Dy1 O5 140.92(16) . . ?
O3 Dy1 N1 82.99(13) . . ?
O4 Dy1 O5 146.05(16) . . ?
O4 Dy1 N1 73.70(12) . . ?
O5 Dy1 N1 114.09(15) . . ?
O8 Dy1 O3 74.83(15) 3_666 . ?
O8 Dy1 O4 120.39(12) 3_666 . ?
O8 Dy1 O5 72.59(15) 3_666 . ?
O8 Dy1 N1 146.29(12) 3_666 . ?
O11 Dy1 O3 78.49(16) 3_665 . ?
O11 Dy1 O4 137.08(14) 3_665 . ?
O11 Dy1 O5 73.92(18) 3_665 . ?
O11 Dy1 O8 77.47(12) 3_665 3_666 ?
O11 Dy1 N1 73.41(12) 3_665 . ?
O10 S1 O11 111.4(2) . . ?
O10 S1 O12 113.6(2) . . ?
O10 S1 C6 107.1(2) . . ?
O11 S1 C6 105.32(19) . . ?
O12 S1 O11 112.0(2) . . ?
O12 S1 C6 106.8(2) . . ?
O7 S2 O8 112.8(2) . . ?
O7 S2 O9 114.2(3) . . ?
O7 S2 C5 107.1(2) . . ?
O8 S2 C5 105.6(2) . . ?
O9 S2 O8 110.9(3) . . ?
O9 S2 C5 105.6(2) . . ?
C10 O1 Dy1 125.2(3) . . ?
C18 O2 Dy1 140.9(3) . . ?
Dy1 O3 H3A 110.4 . . ?
Dy1 O3 H3B 110.6 . . ?
H3A O3 H3B 103.6 . . ?
Dy1 O4 H4A 109.0 . . ?
Dy1 O4 H4B 109.3 . . ?
H4A O4 H4B 104.4 . . ?
Dy1 O5 H5A 111.0 . . ?
Dy1 O5 H5B 110.0 . . ?
H5A O5 H5B 103.6 . . ?
S2 O8 Dy1 147.9(2) . 3_666 ?
S1 O11 Dy1 176.8(2) . 3_665 ?
C1 N1 Dy1 113.9(3) . . ?
C3 N1 Dy1 127.5(3) . . ?
C3 N1 C1 118.1(4) . . ?
C17 N2 C14 122.4(4) . . ?
N1 C1 C4 122.8(4) . . ?
N1 C1 C10 115.2(3) . . ?
C4 C1 C10 122.0(4) . . ?
C7 C2 H2 120.0 . . ?
C17 C2 H2 120.0 . . ?
C17 C2 C7 119.9(5) . . ?
N1 C3 H3 118.7 . . ?
N1 C3 C11 122.7(4) . . ?
C11 C3 H3 118.7 . . ?
C1 C4 C6 117.7(4) . . ?
C12 C4 C1 116.3(4) . . ?
C12 C4 C6 126.0(4) . . ?
C8 C5 S2 120.9(3) . . ?
C13 C5 S2 119.0(3) . . ?
C13 C5 C8 120.0(4) . . ?
C4 C6 S1 120.5(3) . . ?
C16 C6 S1 119.6(3) . . ?
C16 C6 C4 120.0(4) . . ?
C2 C7 H7 119.6 . . ?
C2 C7 C8 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C5 126.4(4) . . ?
C7 C8 C14 116.8(4) . . ?
C14 C8 C5 116.7(4) . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C16 121.1(4) . . ?
C16 C9 H9 119.5 . . ?
O1 C10 C1 118.5(4) . . ?
O1 C10 C9 124.2(4) . . ?
C9 C10 C1 117.3(4) . . ?
C3 C11 H11 120.1 . . ?
C12 C11 C3 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C4 C12 H12 119.9 . . ?
C11 C12 C4 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C5 C13 H13 118.9 . . ?
C5 C13 C15 122.2(4) . . ?
C15 C13 H13 118.9 . . ?
N2 C14 C8 119.5(4) . . ?
N2 C14 C18 117.2(4) . . ?
C8 C14 C18 123.3(4) . . ?
C13 C15 H15 119.3 . . ?
C18 C15 C13 121.5(4) . . ?
C18 C15 H15 119.3 . . ?
C6 C16 C9 122.0(4) . . ?
C6 C16 H16 119.0 . . ?
C9 C16 H16 119.0 . . ?
N2 C17 C2 120.6(5) . . ?
N2 C17 H17 119.7 . . ?
C2 C17 H17 119.7 . . ?
O2 C18 C14 118.8(4) . . ?
O2 C18 C15 125.2(4) . . ?
C15 C18 C14 115.9(4) . . ?
H6A O6 H6B 104.5 . . ?

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
Dy1 O1 C10 C1 3.4(6) . . . . ?
Dy1 O1 C10 C9 -175.5(3) . . . . ?
Dy1 O2 C18 C14 110.6(5) . . . . ?
Dy1 O2 C18 C15 -67.4(7) . . . . ?
Dy1 N1 C1 C4 172.9(3) . . . . ?
Dy1 N1 C1 C10 -6.4(4) . . . . ?
Dy1 N1 C3 C11 -170.5(3) . . . . ?
S1 C6 C16 C9 -178.3(4) . . . . ?
S2 C5 C8 C7 9.4(7) . . . . ?
S2 C5 C8 C14 -171.3(3) . . . . ?
S2 C5 C13 C15 173.7(4) . . . . ?
O7 S2 O8 Dy1 -29.4(6) . . . 3_666 ?
O7 S2 C5 C8 -176.7(4) . . . . ?
O7 S2 C5 C13 7.1(4) . . . . ?
O8 S2 C5 C8 -56.3(4) . . . . ?
O8 S2 C5 C13 127.5(4) . . . . ?
O9 S2 O8 Dy1 100.1(5) . . . 3_666 ?
O9 S2 C5 C8 61.3(4) . . . . ?
O9 S2 C5 C13 -115.0(4) . . . . ?
O10 S1 C6 C4 57.7(4) . . . . ?
O10 S1 C6 C16 -123.3(4) . . . . ?
O11 S1 C6 C4 -61.0(4) . . . . ?
O11 S1 C6 C16 117.9(4) . . . . ?
O12 S1 C6 C4 179.7(3) . . . . ?
O12 S1 C6 C16 -1.3(4) . . . . ?
N1 C1 C4 C6 179.6(4) . . . . ?
N1 C1 C4 C12 -1.0(6) . . . . ?
N1 C1 C10 O1 2.7(6) . . . . ?
N1 C1 C10 C9 -178.3(4) . . . . ?
N1 C3 C11 C12 -1.6(7) . . . . ?
N2 C14 C18 O2 -1.9(6) . . . . ?
N2 C14 C18 C15 176.4(4) . . . . ?
C1 N1 C3 C11 1.4(7) . . . . ?
C1 C4 C6 S1 178.6(3) . . . . ?
C1 C4 C6 C16 -0.4(6) . . . . ?
C1 C4 C12 C11 0.8(6) . . . . ?
C2 C7 C8 C5 178.9(5) . . . . ?
C2 C7 C8 C14 -0.4(7) . . . . ?
C3 N1 C1 C4 -0.1(6) . . . . ?
C3 N1 C1 C10 -179.4(4) . . . . ?
C3 C11 C12 C4 0.4(7) . . . . ?
C4 C1 C10 O1 -176.6(4) . . . . ?
C4 C1 C10 C9 2.4(6) . . . . ?
C4 C6 C16 C9 0.7(7) . . . . ?
C5 S2 O8 Dy1 -146.0(4) . . . 3_666 ?
C5 C8 C14 N2 178.6(4) . . . . ?
C5 C8 C14 C18 -2.3(6) . . . . ?
C5 C13 C15 C18 -2.9(8) . . . . ?
C6 C4 C12 C11 -179.8(4) . . . . ?
C7 C2 C17 N2 -0.7(10) . . . . ?
C7 C8 C14 N2 -2.1(6) . . . . ?
C7 C8 C14 C18 177.1(4) . . . . ?
C8 C5 C13 C15 -2.6(7) . . . . ?
C8 C14 C18 O2 179.0(4) . . . . ?
C8 C14 C18 C15 -2.8(7) . . . . ?
C10 C1 C4 C6 -1.2(6) . . . . ?
C10 C1 C4 C12 178.3(4) . . . . ?
C10 C9 C16 C6 0.6(8) . . . . ?
C12 C4 C6 S1 -0.8(6) . . . . ?
C12 C4 C6 C16 -179.8(4) . . . . ?
C13 C5 C8 C7 -174.3(5) . . . . ?
C13 C5 C8 C14 4.9(6) . . . . ?
C13 C15 C18 O2 -176.6(5) . . . . ?
C13 C15 C18 C14 5.3(7) . . . . ?
C14 N2 C17 C2 -1.8(9) . . . . ?
C16 C9 C10 O1 176.8(4) . . . . ?
C16 C9 C10 C1 -2.1(7) . . . . ?
C17 N2 C14 C8 3.2(8) . . . . ?
C17 N2 C14 C18 -175.9(5) . . . . ?
C17 C2 C7 C8 1.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_300K
_database_code_depnum_ccdc_archive 'CCDC 2196278'
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Dy N2 O11 S2, 3(H2 O)'
_chemical_formula_sum            'C18 H22 Dy N2 O14 S2'
_chemical_formula_weight         716.99
_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'
Dy Dy -0.1892 4.4098 '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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6606(7)
_cell_length_b                   14.3467(10)
_cell_length_c                   18.6998(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.713(3)
_cell_angle_gamma                90
_cell_volume                     2320.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.7456
_shelx_estimated_absorpt_T_min   0.5854
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.7851.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42154
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4831
_reflns_number_total             5325
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0170
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+1.7098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0418
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Dy1-H7A \\sim Dy1-H7B
 with sigma of 0.02
 Dy1-H8A \\sim Dy1-H8B
 with sigma of 0.02
3.a Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B), O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
3.b Rotating group:
 O5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17)
;
_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
Dy1 Dy 0.53546(2) 0.54516(2) 0.76951(2) 0.01735(4) Uani 1 1 d D . . . .
S1 S 0.27761(7) 0.61907(4) 0.35416(3) 0.02287(11) Uani 1 1 d . . . . .
S2 S 0.23377(6) 0.63808(4) 1.12712(3) 0.02103(11) Uani 1 1 d . . . . .
O4 O 0.4157(2) 0.58415(12) 0.66556(8) 0.0284(4) Uani 1 1 d . . . . .
O5 O 0.39609(19) 0.39956(11) 0.73382(8) 0.0274(3) Uani 1 1 d . . . . .
H5A H 0.349750 0.378233 0.769472 0.041 Uiso 1 1 d R U . . .
H5B H 0.461330 0.357493 0.724402 0.041 Uiso 1 1 d R U . . .
O6 O 0.30370(18) 0.54217(12) 0.82254(8) 0.0271(3) Uani 1 1 d . . . . .
O7 O 0.7832(2) 0.61607(12) 0.77516(10) 0.0343(4) Uani 1 1 d G . . . .
H7A H 0.869347 0.591202 0.766391 0.052 Uiso 1 1 d DG U . . .
H7B H 0.804614 0.673169 0.782684 0.052 Uiso 1 1 d DG U . . .
O8 O 0.4921(3) 0.70786(12) 0.77897(10) 0.0413(5) Uani 1 1 d G . . . .
H8A H 0.448581 0.740574 0.745893 0.062 Uiso 1 1 d DG U . . .
H8B H 0.547351 0.746389 0.803370 0.062 Uiso 1 1 d DG U . . .
O9 O 0.3688(2) 0.69733(11) 0.33064(8) 0.0318(4) Uani 1 1 d . . . . .
O10 O 0.3173(2) 0.53165(11) 0.31948(8) 0.0290(4) Uani 1 1 d . . . . .
O11 O 0.1121(2) 0.63589(13) 0.34742(9) 0.0360(4) Uani 1 1 d . . . . .
O12 O 0.2871(2) 0.73191(12) 1.14153(9) 0.0343(4) Uani 1 1 d . . . . .
O13 O 0.3305(2) 0.57023(12) 1.16613(8) 0.0333(4) Uani 1 1 d . . . . .
O14 O 0.07146(19) 0.62421(13) 1.13878(9) 0.0350(4) Uani 1 1 d . . . . .
N1 N 0.2597(2) 0.44735(13) 0.59695(10) 0.0263(4) Uani 1 1 d . . . . .
N2 N 0.5551(2) 0.59416(13) 0.90022(9) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.3969(3) 0.59109(15) 0.59681(11) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.1753(3) 0.45354(17) 0.45502(12) 0.0291(5) Uani 1 1 d . . . . .
H2 H 0.145312 0.454777 0.406615 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6818(3) 0.63688(17) 1.01151(12) 0.0268(5) Uani 1 1 d . . . . .
H3 H 0.773805 0.651105 1.036824 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3067(2) 0.52194(15) 0.55833(11) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.1418(3) 0.57209(18) 0.91909(12) 0.0282(5) Uani 1 1 d . . . . .
H5 H 0.052824 0.558895 0.891162 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2570(2) 0.61542(15) 1.03533(11) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.1765(3) 0.37837(17) 0.56860(13) 0.0318(5) Uani 1 1 d . . . . .
H7 H 0.149396 0.328171 0.596862 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4062(2) 0.61692(14) 1.00624(10) 0.0191(4) Uani 1 1 d . . . . .
C9 C 0.1298(3) 0.59454(17) 0.99175(12) 0.0265(5) Uani 1 1 d . . . . .
H9 H 0.032668 0.595262 1.010888 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6820(3) 0.61521(17) 0.93868(12) 0.0261(5) Uani 1 1 d . . . . .
H10 H 0.775658 0.615644 0.916313 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4569(3) 0.66143(16) 0.55526(12) 0.0259(5) Uani 1 1 d . . . . .
H11 H 0.522891 0.705531 0.576608 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4173(2) 0.59498(14) 0.93272(10) 0.0184(4) Uani 1 1 d . . . . .
C13 C 0.3258(3) 0.60342(15) 0.44605(11) 0.0212(4) Uani 1 1 d . . . . .
C14 C 0.2671(3) 0.52634(15) 0.48438(11) 0.0216(4) Uani 1 1 d . . . . .
C15 C 0.1296(3) 0.38075(18) 0.49670(13) 0.0352(6) Uani 1 1 d . . . . .
H15 H 0.067663 0.333504 0.476905 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5454(3) 0.63698(15) 1.04514(11) 0.0224(4) Uani 1 1 d . . . . .
H16 H 0.544421 0.650300 1.093791 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4194(3) 0.66693(16) 0.48170(11) 0.0251(5) Uani 1 1 d . . . . .
H17 H 0.459815 0.715870 0.455859 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2837(3) 0.56933(15) 0.88855(11) 0.0218(4) Uani 1 1 d . . . . .
O1 O 0.0446(2) 0.52325(13) 0.73606(11) 0.0381(4) Uani 1 1 d G . . . .
H1A H 0.122476 0.520101 0.765391 0.057 Uiso 1 1 d G U . . .
H1B H 0.011119 0.467630 0.733080 0.057 Uiso 1 1 d G U . . .
O2 O 0.1988(2) 0.30552(13) 0.81265(9) 0.0358(4) Uani 1 1 d G . . . .
H2A H 0.252295 0.262754 0.833236 0.054 Uiso 1 1 d G U . . .
H2B H 0.129782 0.318461 0.841919 0.054 Uiso 1 1 d G U . . .
O3 O 0.4214(3) 0.18114(17) 0.85054(13) 0.0559(6) Uani 1 1 d G . . . .
H3A H 0.505345 0.208598 0.841764 0.084 Uiso 1 1 d G U . . .
H3B H 0.421592 0.132102 0.825007 0.084 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.2306(15) . ?
Dy1 O5 2.4878(16) . ?
Dy1 O6 2.2808(15) . ?
Dy1 O7 2.3726(17) . ?
Dy1 O8 2.3722(18) . ?
Dy1 O10 2.4106(15) 3_666 ?
Dy1 O13 2.3247(16) 3_667 ?
Dy1 N2 2.5412(17) . ?
S1 O9 1.4528(17) . ?
S1 O10 1.4604(16) . ?
S1 O11 1.4527(18) . ?
S1 C13 1.763(2) . ?
S2 O12 1.4443(18) . ?
S2 O13 1.4573(17) . ?
S2 O14 1.4464(17) . ?
S2 C6 1.768(2) . ?
O4 C1 1.292(2) . ?
O5 H5A 0.8512 . ?
O5 H5B 0.8509 . ?
O6 C18 1.314(2) . ?
O7 H7A 0.8498 . ?
O7 H7B 0.8501 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8498 . ?
N1 C4 1.364(3) . ?
N1 C7 1.321(3) . ?
N2 C10 1.320(3) . ?
N2 C12 1.364(3) . ?
C1 C4 1.435(3) . ?
C1 C11 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C14 1.408(3) . ?
C2 C15 1.373(3) . ?
C3 H3 0.9300 . ?
C3 C10 1.397(3) . ?
C3 C16 1.364(3) . ?
C4 C14 1.410(3) . ?
C5 H5 0.9300 . ?
C5 C9 1.405(3) . ?
C5 C18 1.380(3) . ?
C6 C8 1.426(3) . ?
C6 C9 1.372(3) . ?
C7 H7 0.9300 . ?
C7 C15 1.387(3) . ?
C8 C12 1.418(3) . ?
C8 C16 1.408(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C17 1.401(3) . ?
C12 C18 1.437(3) . ?
C13 C14 1.425(3) . ?
C13 C17 1.371(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8499 . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8501 . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8503 . ?

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
O4 Dy1 O5 77.12(6) . . ?
O4 Dy1 O6 90.07(6) . . ?
O4 Dy1 O7 108.27(7) . . ?
O4 Dy1 O8 75.49(6) . . ?
O4 Dy1 O10 75.66(6) . 3_666 ?
O4 Dy1 O13 146.08(6) . 3_667 ?
O4 Dy1 N2 140.89(6) . . ?
O5 Dy1 N2 119.98(5) . . ?
O6 Dy1 O5 71.04(6) . . ?
O6 Dy1 O7 143.26(6) . . ?
O6 Dy1 O8 80.81(7) . . ?
O6 Dy1 O10 142.82(6) . 3_666 ?
O6 Dy1 O13 100.93(6) . 3_667 ?
O6 Dy1 N2 66.87(5) . . ?
O7 Dy1 O5 142.96(6) . . ?
O7 Dy1 O10 73.73(6) . 3_666 ?
O7 Dy1 N2 79.60(6) . . ?
O8 Dy1 O5 140.32(6) . . ?
O8 Dy1 O7 73.79(7) . . ?
O8 Dy1 O10 126.31(7) . 3_666 ?
O8 Dy1 N2 70.10(6) . . ?
O10 Dy1 O5 72.35(6) 3_666 . ?
O10 Dy1 N2 140.99(6) 3_666 . ?
O13 Dy1 O5 76.41(6) 3_667 . ?
O13 Dy1 O7 81.59(7) 3_667 . ?
O13 Dy1 O8 137.65(6) 3_667 . ?
O13 Dy1 O10 76.37(6) 3_667 3_666 ?
O13 Dy1 N2 71.94(6) 3_667 . ?
O9 S1 O10 112.74(10) . . ?
O9 S1 C13 106.64(10) . . ?
O10 S1 C13 105.87(10) . . ?
O11 S1 O9 113.17(11) . . ?
O11 S1 O10 110.85(11) . . ?
O11 S1 C13 107.03(10) . . ?
O12 S2 O13 110.98(11) . . ?
O12 S2 O14 113.86(11) . . ?
O12 S2 C6 107.61(10) . . ?
O13 S2 C6 105.90(10) . . ?
O14 S2 O13 111.87(11) . . ?
O14 S2 C6 106.08(10) . . ?
C1 O4 Dy1 156.62(15) . . ?
Dy1 O5 H5A 109.4 . . ?
Dy1 O5 H5B 109.4 . . ?
H5A O5 H5B 104.4 . . ?
C18 O6 Dy1 124.11(14) . . ?
Dy1 O7 H7A 127.7 . . ?
Dy1 O7 H7B 127.6 . . ?
H7A O7 H7B 104.5 . . ?
Dy1 O8 H8A 123.7 . . ?
Dy1 O8 H8B 126.4 . . ?
H8A O8 H8B 104.5 . . ?
S1 O10 Dy1 147.39(10) . 3_666 ?
S2 O13 Dy1 174.85(13) . 3_667 ?
C7 N1 C4 123.10(19) . . ?
C10 N2 Dy1 127.11(13) . . ?
C10 N2 C12 118.59(18) . . ?
C12 N2 Dy1 114.26(13) . . ?
O4 C1 C4 119.0(2) . . ?
O4 C1 C11 125.4(2) . . ?
C11 C1 C4 115.52(18) . . ?
C14 C2 H2 119.5 . . ?
C15 C2 H2 119.5 . . ?
C15 C2 C14 121.0(2) . . ?
C10 C3 H3 120.3 . . ?
C16 C3 H3 120.3 . . ?
C16 C3 C10 119.4(2) . . ?
N1 C4 C1 116.48(18) . . ?
N1 C4 C14 119.3(2) . . ?
C14 C4 C1 124.19(19) . . ?
C9 C5 H5 119.5 . . ?
C18 C5 H5 119.5 . . ?
C18 C5 C9 121.0(2) . . ?
C8 C6 S2 120.96(16) . . ?
C9 C6 S2 119.47(16) . . ?
C9 C6 C8 119.55(19) . . ?
N1 C7 H7 120.0 . . ?
N1 C7 C15 120.0(2) . . ?
C15 C7 H7 120.0 . . ?
C12 C8 C6 118.10(19) . . ?
C16 C8 C6 125.13(18) . . ?
C16 C8 C12 116.76(18) . . ?
C5 C9 H9 119.0 . . ?
C6 C9 C5 122.0(2) . . ?
C6 C9 H9 119.0 . . ?
N2 C10 C3 122.9(2) . . ?
N2 C10 H10 118.6 . . ?
C3 C10 H10 118.6 . . ?
C1 C11 H11 119.5 . . ?
C1 C11 C17 121.0(2) . . ?
C17 C11 H11 119.5 . . ?
N2 C12 C8 122.34(19) . . ?
N2 C12 C18 116.03(17) . . ?
C8 C12 C18 121.61(18) . . ?
C14 C13 S1 121.02(17) . . ?
C17 C13 S1 119.76(16) . . ?
C17 C13 C14 119.21(19) . . ?
C2 C14 C4 117.1(2) . . ?
C2 C14 C13 126.0(2) . . ?
C4 C14 C13 116.9(2) . . ?
C2 C15 C7 119.3(2) . . ?
C2 C15 H15 120.3 . . ?
C7 C15 H15 120.3 . . ?
C3 C16 C8 120.04(19) . . ?
C3 C16 H16 120.0 . . ?
C8 C16 H16 120.0 . . ?
C11 C17 H17 118.5 . . ?
C13 C17 C11 123.0(2) . . ?
C13 C17 H17 118.5 . . ?
O6 C18 C5 123.9(2) . . ?
O6 C18 C12 118.53(19) . . ?
C5 C18 C12 117.59(19) . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 104.5 . . ?
H3A O3 H3B 104.5 . . ?

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
Dy1 O4 C1 C4 96.2(4) . . . . ?
Dy1 O4 C1 C11 -84.1(4) . . . . ?
Dy1 O6 C18 C5 176.37(18) . . . . ?
Dy1 O6 C18 C12 -5.7(3) . . . . ?
Dy1 N2 C10 C3 -176.63(17) . . . . ?
Dy1 N2 C12 C8 177.48(15) . . . . ?
Dy1 N2 C12 C18 -0.6(2) . . . . ?
S1 C13 C14 C2 3.8(3) . . . . ?
S1 C13 C14 C4 -177.34(16) . . . . ?
S1 C13 C17 C11 177.01(18) . . . . ?
S2 C6 C8 C12 177.87(16) . . . . ?
S2 C6 C8 C16 -0.9(3) . . . . ?
S2 C6 C9 C5 -177.29(19) . . . . ?
O4 C1 C4 N1 -6.7(3) . . . . ?
O4 C1 C4 C14 174.3(2) . . . . ?
O4 C1 C11 C17 -174.7(2) . . . . ?
O9 S1 O10 Dy1 -5.9(2) . . . 3_666 ?
O9 S1 C13 C14 -174.08(17) . . . . ?
O9 S1 C13 C17 6.9(2) . . . . ?
O10 S1 C13 C14 -53.8(2) . . . . ?
O10 S1 C13 C17 127.19(19) . . . . ?
O11 S1 O10 Dy1 122.16(19) . . . 3_666 ?
O11 S1 C13 C14 64.5(2) . . . . ?
O11 S1 C13 C17 -114.51(19) . . . . ?
O12 S2 C6 C8 61.8(2) . . . . ?
O12 S2 C6 C9 -119.3(2) . . . . ?
O13 S2 C6 C8 -56.9(2) . . . . ?
O13 S2 C6 C9 121.9(2) . . . . ?
O14 S2 C6 C8 -175.97(18) . . . . ?
O14 S2 C6 C9 2.9(2) . . . . ?
N1 C4 C14 C2 2.1(3) . . . . ?
N1 C4 C14 C13 -176.9(2) . . . . ?
N1 C7 C15 C2 2.4(4) . . . . ?
N2 C12 C18 O6 3.8(3) . . . . ?
N2 C12 C18 C5 -178.1(2) . . . . ?
C1 C4 C14 C2 -178.9(2) . . . . ?
C1 C4 C14 C13 2.1(3) . . . . ?
C1 C11 C17 C13 -1.5(4) . . . . ?
C4 N1 C7 C15 -1.6(4) . . . . ?
C4 C1 C11 C17 4.9(3) . . . . ?
C6 C8 C12 N2 -179.68(19) . . . . ?
C6 C8 C12 C18 -1.7(3) . . . . ?
C6 C8 C16 C3 -179.7(2) . . . . ?
C7 N1 C4 C1 -179.8(2) . . . . ?
C7 N1 C4 C14 -0.8(3) . . . . ?
C8 C6 C9 C5 1.6(4) . . . . ?
C8 C12 C18 O6 -174.27(19) . . . . ?
C8 C12 C18 C5 3.8(3) . . . . ?
C9 C5 C18 O6 174.7(2) . . . . ?
C9 C5 C18 C12 -3.2(4) . . . . ?
C9 C6 C8 C12 -1.0(3) . . . . ?
C9 C6 C8 C16 -179.8(2) . . . . ?
C10 N2 C12 C8 -0.5(3) . . . . ?
C10 N2 C12 C18 -178.6(2) . . . . ?
C10 C3 C16 C8 -1.1(4) . . . . ?
C11 C1 C4 N1 173.6(2) . . . . ?
C11 C1 C4 C14 -5.4(3) . . . . ?
C12 N2 C10 C3 1.0(3) . . . . ?
C12 C8 C16 C3 1.5(3) . . . . ?
C13 S1 O10 Dy1 -122.11(19) . . . 3_666 ?
C14 C2 C15 C7 -1.0(4) . . . . ?
C14 C13 C17 C11 -2.0(3) . . . . ?
C15 C2 C14 C4 -1.3(4) . . . . ?
C15 C2 C14 C13 177.6(2) . . . . ?
C16 C3 C10 N2 -0.3(4) . . . . ?
C16 C8 C12 N2 -0.8(3) . . . . ?
C16 C8 C12 C18 177.2(2) . . . . ?
C17 C13 C14 C2 -177.2(2) . . . . ?
C17 C13 C14 C4 1.7(3) . . . . ?
C18 C5 C9 C6 0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT417_300K                
;
PROBLEM: Short Inter D-H..H-D       H2B      ..H8A      .       2.07 Ang.  
RESPONSE: This alert is related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_400K
_database_code_depnum_ccdc_archive 'CCDC 2196280'
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Dy N2 O11 S2, H2 O'
_chemical_formula_sum            'C18 H18 Dy N2 O12 S2'
_chemical_formula_weight         680.96
_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'
Dy Dy -0.1892 4.4098 '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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6718(15)
_cell_length_b                   13.812(2)
_cell_length_c                   18.557(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.984(6)
_cell_angle_gamma                90
_cell_volume                     2221.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    400.00
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.2
_shelx_estimated_absorpt_T_max   0.7451
_shelx_estimated_absorpt_T_min   0.5111
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.6859.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31404
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.823
_diffrn_reflns_theta_max         24.823
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      400.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2886
_reflns_number_total             3823
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.029
_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)+(0.0438P)²+11.0483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1094
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B)
2.b Rotating group:
 O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17)
;
_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
Dy1 Dy 0.48366(4) 0.55556(3) 0.23059(2) 0.04845(15) Uani 1 1 d . . . . .
S1 S 0.7503(2) 0.63736(14) -0.13769(10) 0.0495(5) Uani 1 1 d . . . . .
S2 S 0.6620(3) 0.62055(16) 0.64226(11) 0.0581(6) Uani 1 1 d . . . . .
O1 O 0.7068(6) 0.5613(4) 0.1737(3) 0.0579(14) Uani 1 1 d . . . . .
O2 O 0.6382(7) 0.5910(5) 0.3257(3) 0.0641(16) Uani 1 1 d . . . . .
O3 O 0.2298(9) 0.6213(6) 0.2384(4) 0.105(3) Uani 1 1 d . . . . .
H3A H 0.234545 0.683575 0.240582 0.158 Uiso 1 1 d R U . . .
H3B H 0.190669 0.604934 0.278709 0.158 Uiso 1 1 d R U . . .
O4 O 0.4982(8) 0.7321(5) 0.2324(4) 0.088(2) Uani 1 1 d . . . . .
H4A H 0.415213 0.755506 0.213742 0.131 Uiso 1 1 d R U . . .
H4B H 0.499584 0.751707 0.275943 0.131 Uiso 1 1 d R U . . .
O5 O 0.6324(14) 0.3920(8) 0.2457(6) 0.157(4) Uani 1 1 d . . . . .
H5A H 0.614716 0.366264 0.287358 0.236 Uiso 1 1 d R U . . .
H5B H 0.730997 0.402898 0.247742 0.236 Uiso 1 1 d R U . . .
O7 O 0.5584(9) 0.6976(5) 0.6593(4) 0.085(2) Uani 1 1 d . . . . .
O8 O 0.6253(8) 0.5285(4) 0.6740(3) 0.0746(19) Uani 1 1 d . . . . .
O9 O 0.8205(8) 0.6444(5) 0.6569(3) 0.084(2) Uani 1 1 d . . . . .
O10 O 0.6894(7) 0.7326(4) -0.1539(3) 0.0666(16) Uani 1 1 d . . . . .
O11 O 0.6555(8) 0.5622(4) -0.1717(3) 0.0755(19) Uani 1 1 d . . . . .
O12 O 0.9109(7) 0.6267(5) -0.1531(3) 0.0710(17) Uani 1 1 d . . . . .
N1 N 0.4513(7) 0.6101(5) 0.1007(3) 0.0445(15) Uani 1 1 d . . . . .
N2 N 0.8017(9) 0.4607(5) 0.4013(4) 0.0614(19) Uani 1 1 d . . . . .
C1 C 0.5856(8) 0.6070(5) 0.0635(4) 0.0400(17) Uani 1 1 d . . . . .
C2 C 0.8873(11) 0.3862(7) 0.5093(5) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.942383 0.336879 0.532609 0.085 Uiso 1 1 calc R U . . .
C3 C 0.3232(9) 0.6308(6) 0.0634(5) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.231797 0.634488 0.088038 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5899(8) 0.6242(5) -0.0113(4) 0.0393(16) Uani 1 1 d . . . . .
C5 C 0.6442(9) 0.6026(6) 0.5477(4) 0.0494(19) Uani 1 1 d . . . . .
C6 C 0.7366(9) 0.6183(5) -0.0441(4) 0.0445(18) Uani 1 1 d . . . . .
C7 C 0.8134(10) 0.4541(6) 0.5483(5) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.819321 0.451649 0.598367 0.067 Uiso 1 1 calc R U . . .
C8 C 0.7274(9) 0.5287(5) 0.5133(4) 0.0451(18) Uani 1 1 d . . . . .
C9 C 0.8584(9) 0.5802(6) 0.0711(4) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.948871 0.566471 0.097454 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7212(9) 0.5823(5) 0.1056(4) 0.0439(18) Uani 1 1 d . . . . .
C11 C 0.3168(9) 0.6475(6) -0.0103(4) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.222678 0.660154 -0.033919 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4466(9) 0.6453(5) -0.0475(4) 0.0479(19) Uani 1 1 d . . . . .
H12 H 0.442935 0.657470 -0.096790 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5542(9) 0.6639(6) 0.5073(4) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.495883 0.710074 0.530602 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7216(9) 0.5288(6) 0.4378(4) 0.0462(18) Uani 1 1 d . . . . .
C15 C 0.5464(10) 0.6603(6) 0.4332(4) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.480546 0.702477 0.408043 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8654(9) 0.5983(6) -0.0027(4) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.960686 0.596541 -0.024172 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8803(11) 0.3910(7) 0.4357(6) 0.072(3) Uani 1 1 d . . . . .
H17 H 0.931377 0.344577 0.409117 0.087 Uiso 1 1 calc R U . . .
C18 C 0.6329(9) 0.5961(6) 0.3954(4) 0.051(2) Uani 1 1 d . . . . .
O6 O 0.9504(13) 0.4995(10) 0.2625(5) 0.135(4) Uani 1 1 d G . . . .
H6A H 0.883147 0.528019 0.235744 0.202 Uiso 1 1 d G U . . .
H6B H 1.001066 0.465015 0.233689 0.202 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.238(5) . ?
Dy1 O2 2.233(5) . ?
Dy1 O3 2.391(7) . ?
Dy1 O4 2.441(7) . ?
Dy1 O5 2.612(10) . ?
Dy1 O8 2.342(6) 3_666 ?
Dy1 O11 2.282(6) 3_665 ?
Dy1 N1 2.532(6) . ?
S1 O10 1.445(6) . ?
S1 O11 1.454(6) . ?
S1 O12 1.439(6) . ?
S1 C6 1.764(7) . ?
S2 O7 1.435(7) . ?
S2 O8 1.442(6) . ?
S2 O9 1.430(7) . ?
S2 C5 1.774(8) . ?
O1 C10 1.307(9) . ?
O2 C18 1.298(9) . ?
O3 H3A 0.8619 . ?
O3 H3B 0.8620 . ?
O4 H4A 0.8518 . ?
O4 H4B 0.8514 . ?
O5 H5A 0.8690 . ?
O5 H5B 0.8681 . ?
N1 C1 1.375(9) . ?
N1 C3 1.319(10) . ?
N2 C14 1.364(10) . ?
N2 C17 1.330(11) . ?
C1 C4 1.410(10) . ?
C1 C10 1.429(10) . ?
C2 H2 0.9300 . ?
C2 C7 1.358(12) . ?
C2 C17 1.368(13) . ?
C3 H3 0.9300 . ?
C3 C11 1.386(11) . ?
C4 C6 1.431(10) . ?
C4 C12 1.422(10) . ?
C5 C8 1.415(11) . ?
C5 C13 1.359(11) . ?
C6 C16 1.363(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.416(11) . ?
C8 C14 1.400(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(11) . ?
C9 C16 1.394(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.341(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C15 1.375(11) . ?
C14 C18 1.426(11) . ?
C15 H15 0.9300 . ?
C15 C18 1.369(12) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8503 . ?

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
O1 Dy1 O3 146.0(3) . . ?
O1 Dy1 O4 85.8(2) . . ?
O1 Dy1 O5 69.5(3) . . ?
O1 Dy1 O8 138.7(2) . 3_666 ?
O1 Dy1 O11 104.5(2) . 3_665 ?
O1 Dy1 N1 67.03(18) . . ?
O2 Dy1 O1 81.9(2) . . ?
O2 Dy1 O3 113.4(3) . . ?
O2 Dy1 O4 75.0(2) . . ?
O2 Dy1 O5 79.9(3) . . ?
O2 Dy1 O8 76.0(2) . 3_666 ?
O2 Dy1 O11 145.9(2) . 3_665 ?
O2 Dy1 N1 137.0(2) . . ?
O3 Dy1 O4 70.5(3) . . ?
O3 Dy1 O5 140.8(4) . . ?
O3 Dy1 N1 82.7(2) . . ?
O4 Dy1 O5 146.9(3) . . ?
O4 Dy1 N1 73.7(2) . . ?
O8 Dy1 O3 75.3(3) 3_666 . ?
O8 Dy1 O4 120.4(2) 3_666 . ?
O8 Dy1 O5 72.6(3) 3_666 . ?
O8 Dy1 N1 146.3(2) 3_666 . ?
O11 Dy1 O3 80.0(3) 3_665 . ?
O11 Dy1 O4 138.1(2) 3_665 . ?
O11 Dy1 O5 71.7(3) 3_665 . ?
O11 Dy1 O8 77.8(2) 3_665 3_666 ?
O11 Dy1 N1 73.5(2) 3_665 . ?
N1 Dy1 O5 113.4(3) . . ?
O10 S1 O11 111.3(4) . . ?
O10 S1 C6 107.7(4) . . ?
O11 S1 C6 105.3(3) . . ?
O12 S1 O10 113.7(4) . . ?
O12 S1 O11 112.1(4) . . ?
O12 S1 C6 106.2(4) . . ?
O7 S2 O8 114.5(4) . . ?
O7 S2 C5 106.7(4) . . ?
O8 S2 C5 105.6(4) . . ?
O9 S2 O7 113.1(5) . . ?
O9 S2 O8 110.5(4) . . ?
O9 S2 C5 105.7(4) . . ?
C10 O1 Dy1 125.2(5) . . ?
C18 O2 Dy1 139.3(5) . . ?
Dy1 O3 H3A 109.8 . . ?
Dy1 O3 H3B 110.1 . . ?
H3A O3 H3B 103.9 . . ?
Dy1 O4 H4A 109.4 . . ?
Dy1 O4 H4B 109.3 . . ?
H4A O4 H4B 104.4 . . ?
Dy1 O5 H5A 110.4 . . ?
Dy1 O5 H5B 109.7 . . ?
H5A O5 H5B 103.6 . . ?
S2 O8 Dy1 147.8(4) . 3_666 ?
S1 O11 Dy1 176.6(4) . 3_665 ?
C1 N1 Dy1 113.6(4) . . ?
C3 N1 Dy1 128.9(5) . . ?
C3 N1 C1 117.2(7) . . ?
C17 N2 C14 121.5(7) . . ?
N1 C1 C4 122.7(7) . . ?
N1 C1 C10 115.4(6) . . ?
C4 C1 C10 121.9(7) . . ?
C7 C2 H2 120.2 . . ?
C7 C2 C17 119.5(8) . . ?
C17 C2 H2 120.2 . . ?
N1 C3 H3 118.1 . . ?
N1 C3 C11 123.9(8) . . ?
C11 C3 H3 118.1 . . ?
C1 C4 C6 117.6(6) . . ?
C1 C4 C12 116.5(7) . . ?
C12 C4 C6 125.8(7) . . ?
C8 C5 S2 121.2(6) . . ?
C13 C5 S2 119.2(6) . . ?
C13 C5 C8 119.5(7) . . ?
C4 C6 S1 120.1(5) . . ?
C16 C6 S1 120.3(6) . . ?
C16 C6 C4 119.6(7) . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C8 120.6(8) . . ?
C8 C7 H7 119.7 . . ?
C5 C8 C7 126.0(7) . . ?
C14 C8 C5 116.7(7) . . ?
C14 C8 C7 117.3(7) . . ?
C10 C9 H9 119.2 . . ?
C10 C9 C16 121.5(7) . . ?
C16 C9 H9 119.2 . . ?
O1 C10 C1 118.5(7) . . ?
O1 C10 C9 124.1(7) . . ?
C9 C10 C1 117.4(7) . . ?
C3 C11 H11 120.0 . . ?
C12 C11 C3 119.9(7) . . ?
C12 C11 H11 120.0 . . ?
C4 C12 H12 120.1 . . ?
C11 C12 C4 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C5 C13 H13 118.8 . . ?
C5 C13 C15 122.4(8) . . ?
C15 C13 H13 118.8 . . ?
N2 C14 C8 119.7(7) . . ?
N2 C14 C18 116.7(7) . . ?
C8 C14 C18 123.6(7) . . ?
C13 C15 H15 119.1 . . ?
C18 C15 C13 121.8(8) . . ?
C18 C15 H15 119.1 . . ?
C6 C16 C9 121.8(8) . . ?
C6 C16 H16 119.1 . . ?
C9 C16 H16 119.1 . . ?
N2 C17 C2 121.2(9) . . ?
N2 C17 H17 119.4 . . ?
C2 C17 H17 119.4 . . ?
O2 C18 C14 118.5(8) . . ?
O2 C18 C15 125.8(8) . . ?
C15 C18 C14 115.7(7) . . ?
H6A O6 H6B 104.5 . . ?

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
Dy1 O1 C10 C1 2.2(10) . . . . ?
Dy1 O1 C10 C9 -176.3(6) . . . . ?
Dy1 O2 C18 C14 113.5(8) . . . . ?
Dy1 O2 C18 C15 -65.3(13) . . . . ?
Dy1 N1 C1 C4 172.9(5) . . . . ?
Dy1 N1 C1 C10 -5.4(8) . . . . ?
Dy1 N1 C3 C11 -170.9(6) . . . . ?
S1 C6 C16 C9 -178.2(7) . . . . ?
S2 C5 C8 C7 9.5(11) . . . . ?
S2 C5 C8 C14 -171.6(6) . . . . ?
S2 C5 C13 C15 173.7(7) . . . . ?
O7 S2 O8 Dy1 -29.4(10) . . . 3_666 ?
O7 S2 C5 C8 -177.7(6) . . . . ?
O7 S2 C5 C13 5.4(8) . . . . ?
O8 S2 C5 C8 -55.4(7) . . . . ?
O8 S2 C5 C13 127.6(7) . . . . ?
O9 S2 O8 Dy1 99.7(9) . . . 3_666 ?
O9 S2 C5 C8 61.7(7) . . . . ?
O9 S2 C5 C13 -115.2(7) . . . . ?
O10 S1 C6 C4 57.8(7) . . . . ?
O10 S1 C6 C16 -122.0(7) . . . . ?
O11 S1 C6 C4 -61.0(7) . . . . ?
O11 S1 C6 C16 119.2(7) . . . . ?
O12 S1 C6 C4 179.9(6) . . . . ?
O12 S1 C6 C16 0.1(8) . . . . ?
N1 C1 C4 C6 -179.6(6) . . . . ?
N1 C1 C4 C12 -0.1(10) . . . . ?
N1 C1 C10 O1 2.7(10) . . . . ?
N1 C1 C10 C9 -178.7(7) . . . . ?
N1 C3 C11 C12 -1.7(13) . . . . ?
N2 C14 C18 O2 -2.6(11) . . . . ?
N2 C14 C18 C15 176.3(7) . . . . ?
C1 N1 C3 C11 1.3(12) . . . . ?
C1 C4 C6 S1 179.1(5) . . . . ?
C1 C4 C6 C16 -1.1(10) . . . . ?
C1 C4 C12 C11 -0.3(10) . . . . ?
C2 C7 C8 C5 179.2(8) . . . . ?
C2 C7 C8 C14 0.3(12) . . . . ?
C3 N1 C1 C4 -0.4(10) . . . . ?
C3 N1 C1 C10 -178.7(7) . . . . ?
C3 C11 C12 C4 1.1(12) . . . . ?
C4 C1 C10 O1 -175.6(6) . . . . ?
C4 C1 C10 C9 3.0(11) . . . . ?
C4 C6 C16 C9 2.0(12) . . . . ?
C5 S2 O8 Dy1 -146.4(8) . . . 3_666 ?
C5 C8 C14 N2 178.7(7) . . . . ?
C5 C8 C14 C18 -2.5(11) . . . . ?
C5 C13 C15 C18 -2.1(13) . . . . ?
C6 C4 C12 C11 179.2(7) . . . . ?
C7 C2 C17 N2 -0.3(16) . . . . ?
C7 C8 C14 N2 -2.3(11) . . . . ?
C7 C8 C14 C18 176.5(7) . . . . ?
C8 C5 C13 C15 -3.3(12) . . . . ?
C8 C14 C18 O2 178.6(7) . . . . ?
C8 C14 C18 C15 -2.5(12) . . . . ?
C10 C1 C4 C6 -1.4(10) . . . . ?
C10 C1 C4 C12 178.1(7) . . . . ?
C10 C9 C16 C6 -0.3(14) . . . . ?
C12 C4 C6 S1 -0.4(10) . . . . ?
C12 C4 C6 C16 179.4(7) . . . . ?
C13 C5 C8 C7 -173.6(8) . . . . ?
C13 C5 C8 C14 5.4(11) . . . . ?
C13 C15 C18 O2 -176.4(8) . . . . ?
C13 C15 C18 C14 4.8(12) . . . . ?
C14 N2 C17 C2 -1.8(15) . . . . ?
C16 C9 C10 O1 176.4(8) . . . . ?
C16 C9 C10 C1 -2.1(12) . . . . ?
C17 N2 C14 C8 3.1(12) . . . . ?
C17 N2 C14 C18 -175.8(8) . . . . ?
C17 C2 C7 C8 1.0(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
