# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_[dy(tritox)py3cl2]
_database_code_depnum_ccdc_archive 'CCDC 2377076'
loop_
_audit_author_name
_audit_author_address
'FU-SHENG GUO'
;uestc
China
;
_audit_update_record             
;
2024-08-12 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H42 Cl2 Dy N3 O'
_chemical_formula_sum            'C28 H42 Cl2 Dy N3 O'
_chemical_formula_weight         670.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.8925(7)
_cell_length_b                   18.1625(16)
_cell_length_c                   18.7460(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3027.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.445
_cell_measurement_theta_min      2.173
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.386
_exptl_absorpt_coefficient_mu    2.668
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.6404.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28152
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5765
_reflns_number_total             6610
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 2242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6610
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.060
_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)+(0.0297P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10A-C1 \\sim C10-C1
 with sigma of 0.02
 C13-C10 \\sim C12-C10 \\sim C11-C10 \\sim C13A-C10A \\sim C12A-C10A \\sim
C11A-C10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C10A \\sim C10: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C11 \\sim C11A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(C10A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C13A(H13D,H13E,H13F), C12A(H12D,H12E,H12F), C11A(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.67723(3) 0.66824(2) 0.71210(2) 0.03627(9) Uani 1 1 d . . . . .
Cl1 Cl 0.45445(19) 0.76216(10) 0.71685(11) 0.0592(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9138(2) 0.59384(11) 0.66695(10) 0.0586(5) Uani 1 1 d . . . . .
O1 O 0.6497(4) 0.6280(2) 0.81248(19) 0.0363(9) Uani 1 1 d . . . . .
N1 N 0.8571(6) 0.7707(3) 0.7381(3) 0.0478(14) Uani 1 1 d . . . . .
N2 N 0.5242(6) 0.5691(3) 0.6542(3) 0.0448(12) Uani 1 1 d . . . . .
N3 N 0.6764(8) 0.7173(3) 0.5817(3) 0.0553(14) Uani 1 1 d . . . . .
C1 C 0.6213(7) 0.6047(4) 0.8821(3) 0.0446(15) Uani 1 1 d D . . . .
C2 C 0.7740(11) 0.5633(5) 0.9080(4) 0.074(3) Uani 1 1 d . . . . .
C3 C 0.7513(14) 0.5123(5) 0.9751(4) 0.098(3) Uani 1 1 d . . . . .
H3A H 0.710792 0.541454 1.014685 0.147 Uiso 1 1 calc R U . . .
H3B H 0.848100 0.490960 0.989150 0.147 Uiso 1 1 calc R U . . .
H3C H 0.680708 0.472641 0.963311 0.147 Uiso 1 1 calc R U . . .
C4 C 0.9047(10) 0.6158(7) 0.9240(5) 0.094(3) Uani 1 1 d . . . . .
H4A H 0.933405 0.641783 0.880301 0.140 Uiso 1 1 calc R U . . .
H4B H 0.990859 0.587499 0.941774 0.140 Uiso 1 1 calc R U . . .
H4C H 0.873533 0.651532 0.960251 0.140 Uiso 1 1 calc R U . . .
C5 C 0.8419(13) 0.5127(5) 0.8486(5) 0.104(3) Uani 1 1 d . U . . .
H5A H 0.766485 0.476517 0.833587 0.156 Uiso 1 1 calc R U . . .
H5B H 0.930356 0.486963 0.867392 0.156 Uiso 1 1 calc R U . . .
H5C H 0.871503 0.542848 0.807586 0.156 Uiso 1 1 calc R U . . .
C6 C 0.5900(8) 0.6778(4) 0.9285(3) 0.0571(18) Uani 1 1 d . . . . .
C7 C 0.6012(10) 0.6683(5) 1.0106(3) 0.071(2) Uani 1 1 d . . . . .
H7A H 0.536922 0.627256 1.025669 0.107 Uiso 1 1 calc R U . . .
H7B H 0.567981 0.713600 1.034176 0.107 Uiso 1 1 calc R U . . .
H7C H 0.705644 0.657854 1.023869 0.107 Uiso 1 1 calc R U . . .
C8 C 0.6927(11) 0.7417(4) 0.9059(4) 0.069(2) Uani 1 1 d . . . . .
H8A H 0.797758 0.725421 0.906994 0.104 Uiso 1 1 calc R U . . .
H8B H 0.679303 0.783100 0.938734 0.104 Uiso 1 1 calc R U . . .
H8C H 0.666528 0.757215 0.857357 0.104 Uiso 1 1 calc R U . . .
C9 C 0.4324(11) 0.7127(6) 0.9141(5) 0.091(3) Uani 1 1 d . . . . .
H9A H 0.418920 0.719716 0.862651 0.136 Uiso 1 1 calc R U . . .
H9B H 0.425655 0.760410 0.938303 0.136 Uiso 1 1 calc R U . . .
H9C H 0.353781 0.679873 0.932242 0.136 Uiso 1 1 calc R U . . .
C10 C 0.4627(19) 0.5582(11) 0.8777(8) 0.057(5) Uani 0.68(4) 1 d D U P A 1
C11 C 0.488(4) 0.4778(11) 0.8474(11) 0.092(8) Uani 0.68(4) 1 d D U P A 1
H11A H 0.547941 0.480454 0.803592 0.138 Uiso 0.68(4) 1 calc R U P A 1
H11B H 0.390334 0.455242 0.836782 0.138 Uiso 0.68(4) 1 calc R U P A 1
H11C H 0.541062 0.448009 0.882896 0.138 Uiso 0.68(4) 1 calc R U P A 1
C12 C 0.342(2) 0.5942(14) 0.8275(11) 0.068(5) Uani 0.68(4) 1 d D . P A 1
H12A H 0.276720 0.626769 0.855610 0.102 Uiso 0.68(4) 1 calc R U P A 1
H12B H 0.280749 0.555509 0.805435 0.102 Uiso 0.68(4) 1 calc R U P A 1
H12C H 0.392318 0.622856 0.790291 0.102 Uiso 0.68(4) 1 calc R U P A 1
C13 C 0.380(3) 0.5457(13) 0.9501(9) 0.074(6) Uani 0.68(4) 1 d D . P A 1
H13A H 0.451006 0.526608 0.985384 0.110 Uiso 0.68(4) 1 calc R U P A 1
H13B H 0.298099 0.510188 0.943269 0.110 Uiso 0.68(4) 1 calc R U P A 1
H13C H 0.338129 0.592543 0.966948 0.110 Uiso 0.68(4) 1 calc R U P A 1
C14 C 0.9983(8) 0.7565(5) 0.7603(4) 0.0593(19) Uani 1 1 d . . . . .
H14 H 1.032808 0.707001 0.759712 0.071 Uiso 1 1 calc R U . . .
C15 C 1.0946(8) 0.8107(6) 0.7838(5) 0.079(3) Uani 1 1 d . . . . .
H15 H 1.192049 0.798187 0.800736 0.095 Uiso 1 1 calc R U . . .
C16 C 1.0490(10) 0.8826(5) 0.7826(6) 0.083(3) Uani 1 1 d . . . . .
H16 H 1.114135 0.920957 0.797761 0.100 Uiso 1 1 calc R U . . .
C17 C 0.9079(10) 0.8974(5) 0.7592(5) 0.077(3) Uani 1 1 d . . . . .
H17 H 0.872924 0.946822 0.757106 0.093 Uiso 1 1 calc R U . . .
C18 C 0.8180(9) 0.8417(4) 0.7390(4) 0.0646(18) Uani 1 1 d . . . . .
H18 H 0.718776 0.853811 0.724238 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3825(9) 0.5796(5) 0.6346(5) 0.071(2) Uani 1 1 d . . . . .
H19 H 0.344119 0.628407 0.635965 0.085 Uiso 1 1 calc R U . . .
C20 C 0.2875(10) 0.5245(5) 0.6123(5) 0.084(3) Uani 1 1 d . . . . .
H20 H 0.186761 0.535212 0.598939 0.101 Uiso 1 1 calc R U . . .
C21 C 0.3405(10) 0.4541(5) 0.6097(4) 0.072(2) Uani 1 1 d . . . . .
H21 H 0.277851 0.414674 0.594658 0.086 Uiso 1 1 calc R U . . .
C22 C 0.4915(10) 0.4413(4) 0.6302(4) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.533411 0.393220 0.628499 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5744(8) 0.4995(4) 0.6521(4) 0.0544(17) Uani 1 1 d . . . . .
H23 H 0.674784 0.490434 0.667119 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6281(13) 0.7842(6) 0.5624(5) 0.099(3) Uani 1 1 d . U . . .
H24 H 0.604575 0.818533 0.598976 0.119 Uiso 1 1 calc R U . . .
C25 C 0.6105(15) 0.8064(6) 0.4920(6) 0.114(4) Uani 1 1 d . U . . .
H25 H 0.572321 0.854019 0.481475 0.137 Uiso 1 1 calc R U . . .
C26 C 0.6466(13) 0.7615(5) 0.4402(4) 0.089(3) Uani 1 1 d . . . . .
H26 H 0.638411 0.776178 0.391696 0.107 Uiso 1 1 calc R U . . .
C27 C 0.6937(15) 0.6966(6) 0.4569(5) 0.105(3) Uani 1 1 d . U . . .
H27 H 0.718425 0.662215 0.420555 0.126 Uiso 1 1 calc R U . . .
C28 C 0.7086(12) 0.6765(5) 0.5295(5) 0.089(3) Uani 1 1 d . U . . .
H28 H 0.745819 0.628636 0.539661 0.106 Uiso 1 1 calc R U . . .
C10A C 0.507(4) 0.5350(17) 0.8800(19) 0.062(7) Uani 0.32(4) 1 d D U P A 2
C13A C 0.433(5) 0.514(3) 0.953(2) 0.085(14) Uani 0.32(4) 1 d D . P A 2
H13D H 0.511275 0.500090 0.986981 0.127 Uiso 0.32(4) 1 calc R U P A 2
H13E H 0.364653 0.471997 0.945635 0.127 Uiso 0.32(4) 1 calc R U P A 2
H13F H 0.375985 0.555873 0.971227 0.127 Uiso 0.32(4) 1 calc R U P A 2
C12A C 0.384(5) 0.561(3) 0.826(2) 0.067(12) Uani 0.32(4) 1 d D . P A 2
H12D H 0.391809 0.613768 0.818949 0.100 Uiso 0.32(4) 1 calc R U P A 2
H12E H 0.284025 0.548862 0.845765 0.100 Uiso 0.32(4) 1 calc R U P A 2
H12F H 0.397382 0.534969 0.780841 0.100 Uiso 0.32(4) 1 calc R U P A 2
C11A C 0.573(6) 0.467(2) 0.838(3) 0.090(11) Uani 0.32(4) 1 d D U P A 2
H11D H 0.609129 0.483694 0.791456 0.135 Uiso 0.32(4) 1 calc R U P A 2
H11E H 0.493731 0.430321 0.831672 0.135 Uiso 0.32(4) 1 calc R U P A 2
H11F H 0.656032 0.445935 0.865311 0.135 Uiso 0.32(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cl1 2.6158(15) . ?
Dy1 Cl2 2.6398(17) . ?
Dy1 O1 2.033(4) . ?
Dy1 N1 2.502(6) . ?
Dy1 N2 2.504(5) . ?
Dy1 N3 2.601(5) . ?
O1 C1 1.395(7) . ?
N1 C14 1.348(9) . ?
N1 C18 1.336(9) . ?
N2 C19 1.327(9) . ?
N2 C23 1.342(9) . ?
N3 C24 1.339(11) . ?
N3 C28 1.261(10) . ?
C1 C2 1.627(11) . ?
C1 C6 1.612(10) . ?
C1 C10 1.646(13) . ?
C1 C10A 1.62(2) . ?
C2 C3 1.576(11) . ?
C2 C4 1.533(14) . ?
C2 C5 1.565(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.552(9) . ?
C6 C8 1.536(11) . ?
C6 C9 1.562(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.583(15) . ?
C10 C12 1.572(14) . ?
C10 C13 1.560(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.356(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.344(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.375(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.415(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.353(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.389(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.309(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.290(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.414(13) . ?
C28 H28 0.9500 . ?
C10A C13A 1.56(2) . ?
C10A C12A 1.56(2) . ?
C10A C11A 1.57(2) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Dy1 Cl2 161.50(6) . . ?
O1 Dy1 Cl1 96.40(12) . . ?
O1 Dy1 Cl2 102.06(11) . . ?
O1 Dy1 N1 99.46(16) . . ?
O1 Dy1 N2 94.45(16) . . ?
O1 Dy1 N3 172.82(19) . . ?
N1 Dy1 Cl1 89.57(13) . . ?
N1 Dy1 Cl2 86.20(13) . . ?
N1 Dy1 N2 165.13(17) . . ?
N1 Dy1 N3 85.97(19) . . ?
N2 Dy1 Cl1 94.12(13) . . ?
N2 Dy1 Cl2 85.76(13) . . ?
N2 Dy1 N3 80.65(18) . . ?
N3 Dy1 Cl1 78.84(14) . . ?
N3 Dy1 Cl2 82.89(14) . . ?
C1 O1 Dy1 175.3(4) . . ?
C14 N1 Dy1 120.9(5) . . ?
C18 N1 Dy1 123.7(5) . . ?
C18 N1 C14 115.1(7) . . ?
C19 N2 Dy1 122.2(5) . . ?
C19 N2 C23 116.3(6) . . ?
C23 N2 Dy1 120.6(4) . . ?
C24 N3 Dy1 124.5(5) . . ?
C28 N3 Dy1 121.9(5) . . ?
C28 N3 C24 113.3(7) . . ?
O1 C1 C2 105.6(5) . . ?
O1 C1 C6 106.6(5) . . ?
O1 C1 C10 105.3(7) . . ?
O1 C1 C10A 109.1(14) . . ?
C2 C1 C10 119.5(10) . . ?
C6 C1 C2 111.3(5) . . ?
C6 C1 C10 107.5(9) . . ?
C6 C1 C10A 123.2(16) . . ?
C10A C1 C2 99.7(16) . . ?
C3 C2 C1 113.8(7) . . ?
C4 C2 C1 113.8(7) . . ?
C4 C2 C3 107.9(8) . . ?
C4 C2 C5 102.2(8) . . ?
C5 C2 C1 112.4(7) . . ?
C5 C2 C3 105.8(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 115.6(6) . . ?
C7 C6 C9 105.9(6) . . ?
C8 C6 C1 111.7(5) . . ?
C8 C6 C7 108.7(6) . . ?
C8 C6 C9 100.3(7) . . ?
C9 C6 C1 113.3(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C1 111.7(11) . . ?
C12 C10 C1 113.8(12) . . ?
C12 C10 C11 105.4(13) . . ?
C13 C10 C1 115.9(13) . . ?
C13 C10 C11 104.2(13) . . ?
C13 C10 C12 104.9(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14 118.6 . . ?
N1 C14 C15 122.8(8) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(8) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(8) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(8) . . ?
C18 C17 H17 120.3 . . ?
N1 C18 C17 125.1(8) . . ?
N1 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
N2 C19 H19 117.8 . . ?
N2 C19 C20 124.3(8) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(8) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.2(8) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.1(7) . . ?
C23 C22 H22 120.9 . . ?
N2 C23 C22 124.3(6) . . ?
N2 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
N3 C24 H24 118.1 . . ?
N3 C24 C25 123.8(9) . . ?
C25 C24 H24 118.1 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(10) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 117.9(9) . . ?
C27 C26 H26 121.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(10) . . ?
C28 C27 H27 120.0 . . ?
N3 C28 C27 125.1(9) . . ?
N3 C28 H28 117.5 . . ?
C27 C28 H28 117.5 . . ?
C13A C10A C1 116(3) . . ?
C13A C10A C11A 114(3) . . ?
C12A C10A C1 103(2) . . ?
C12A C10A C13A 110(3) . . ?
C12A C10A C11A 100(3) . . ?
C11A C10A C1 113(2) . . ?
C10A C13A H13D 109.5 . . ?
C10A C13A H13E 109.5 . . ?
C10A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 C14 C15 -171.5(6) . . . . ?
Dy1 N1 C18 C17 173.4(7) . . . . ?
Dy1 N2 C19 C20 -170.1(8) . . . . ?
Dy1 N2 C23 C22 171.3(6) . . . . ?
Dy1 N3 C24 C25 -171.5(9) . . . . ?
Dy1 N3 C28 C27 172.2(9) . . . . ?
O1 C1 C2 C3 -162.5(7) . . . . ?
O1 C1 C2 C4 73.4(7) . . . . ?
O1 C1 C2 C5 -42.2(9) . . . . ?
O1 C1 C6 C7 -163.0(6) . . . . ?
O1 C1 C6 C8 -38.0(8) . . . . ?
O1 C1 C6 C9 74.4(7) . . . . ?
O1 C1 C10 C11 78.4(13) . . . . ?
O1 C1 C10 C12 -40.7(13) . . . . ?
O1 C1 C10 C13 -162.4(10) . . . . ?
O1 C1 C10A C13A -166(2) . . . . ?
O1 C1 C10A C12A -46(2) . . . . ?
O1 C1 C10A C11A 61(3) . . . . ?
N1 C14 C15 C16 -2.4(14) . . . . ?
N2 C19 C20 C21 -0.1(16) . . . . ?
N3 C24 C25 C26 -2(2) . . . . ?
C2 C1 C6 C7 -48.3(8) . . . . ?
C2 C1 C6 C8 76.7(7) . . . . ?
C2 C1 C6 C9 -170.9(6) . . . . ?
C2 C1 C10 C11 -40.0(15) . . . . ?
C2 C1 C10 C12 -159.1(10) . . . . ?
C2 C1 C10 C13 79.1(13) . . . . ?
C2 C1 C10A C13A 84(2) . . . . ?
C2 C1 C10A C12A -156(2) . . . . ?
C2 C1 C10A C11A -50(3) . . . . ?
C6 C1 C2 C3 82.2(8) . . . . ?
C6 C1 C2 C4 -41.9(8) . . . . ?
C6 C1 C2 C5 -157.5(7) . . . . ?
C6 C1 C10 C11 -168.1(12) . . . . ?
C6 C1 C10 C12 72.7(12) . . . . ?
C6 C1 C10 C13 -49.0(13) . . . . ?
C6 C1 C10A C13A -40(3) . . . . ?
C6 C1 C10A C12A 80(3) . . . . ?
C6 C1 C10A C11A -173(3) . . . . ?
C10 C1 C2 C3 -44.2(11) . . . . ?
C10 C1 C2 C4 -168.3(9) . . . . ?
C10 C1 C2 C5 76.1(11) . . . . ?
C10 C1 C6 C7 84.4(9) . . . . ?
C10 C1 C6 C8 -150.6(8) . . . . ?
C10 C1 C6 C9 -38.1(10) . . . . ?
C14 N1 C18 C17 0.8(11) . . . . ?
C14 C15 C16 C17 1.2(15) . . . . ?
C15 C16 C17 C18 0.8(15) . . . . ?
C16 C17 C18 N1 -1.9(14) . . . . ?
C18 N1 C14 C15 1.4(11) . . . . ?
C19 N2 C23 C22 1.6(11) . . . . ?
C19 C20 C21 C22 -0.1(14) . . . . ?
C20 C21 C22 C23 1.0(13) . . . . ?
C21 C22 C23 N2 -1.8(12) . . . . ?
C23 N2 C19 C20 -0.5(13) . . . . ?
C24 N3 C28 C27 -1.4(16) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 N3 1(2) . . . . ?
C28 N3 C24 C25 1.8(16) . . . . ?
C10A C1 C2 C3 -49.3(16) . . . . ?
C10A C1 C2 C4 -173.4(15) . . . . ?
C10A C1 C2 C5 70.9(15) . . . . ?
C10A C1 C6 C7 69.8(19) . . . . ?
C10A C1 C6 C8 -165.1(17) . . . . ?
C10A C1 C6 C9 -52.7(19) . . . . ?

_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_[dy(tritox)py3i2]
_database_code_depnum_ccdc_archive 'CCDC 2377077'
loop_
_audit_author_name
_audit_author_address
'FU-SHENG GUO'
;uestc
China
;
_audit_update_record             
;
2024-08-12 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_audit_creation_date             2024-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H42 Dy I2 N3 O'
_chemical_formula_sum            'C28 H42 Dy I2 N3 O'
_chemical_formula_weight         852.94
_chemical_absolute_configuration ?
_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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.1597(6)
_cell_length_b                   18.4547(12)
_cell_length_c                   19.0883(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3226.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.434
_cell_measurement_theta_min      2.402
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0763 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8609.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31180
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_min         2.134
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5300
_reflns_number_total             6688
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 1954 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6688
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.023
_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)+(0.0096P)²+6.4088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C2 = C11-C10
 1.55 with sigma of 0.01
 C8-C6
 1.55 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.05
Uanis(C27) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C25) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C5) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.015
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(H26A)=Sof(C25A)=Sof(H25A)=
 Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(H26)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(H27)=Sof(C25)=Sof(H25)=Sof(C24)=
 Sof(H24)=FVAR(1)
5.a Riding coordinates:
 C8(H8A,H8B,H8C), C5(H5A,H5B,H5C)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C28A(H28A), C27A(H27A), C26(H26A), C26(H26), C25A(H25A), C24A(H24A),
  C28(H28), C27(H27), C25(H25), C24(H24), C18(H18), C23(H23), C22(H22),
 C14(H14), C15(H15), C21(H21), C20(H20), C17(H17), C16(H16)
5.c Fitted hexagon refined as free rotating group:
 N3(C28A,C27A,C26,C25A,C24A)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C3(H3A,H3B,H3C), C11(H11A,
 H11B,H11C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.67172(6) 0.66651(2) 0.71835(2) 0.04168(12) Uani 1 1 d . . . . .
I2 I 0.95426(10) 0.59355(4) 0.66836(5) 0.0649(2) Uani 1 1 d . . . . .
I1 I 0.40898(9) 0.76649(4) 0.71782(5) 0.0660(2) Uani 1 1 d . . . . .
O1 O 0.6431(8) 0.6272(3) 0.8160(3) 0.0459(18) Uani 1 1 d . . . . .
N2 N 0.5383(11) 0.5637(4) 0.6604(4) 0.051(2) Uani 1 1 d . . . . .
N1 N 0.8316(12) 0.7733(4) 0.7451(5) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.4082(16) 0.5710(7) 0.6320(7) 0.076(4) Uani 1 1 d . . . . .
H19 H 0.365259 0.617871 0.632573 0.092 Uiso 1 1 calc R U . . .
N3 N 0.6763(14) 0.7138(5) 0.5903(4) 0.063(3) Uani 1 1 d G . . . .
C28A C 0.797(2) 0.746(2) 0.5593(10) 0.13(4) Uani 0.195(14) 1 d G U P A 2
H28A H 0.884616 0.752298 0.585557 0.154 Uiso 0.195(14) 1 calc R U P A 2
C27A C 0.791(3) 0.769(2) 0.4900(10) 0.13(3) Uani 0.195(14) 1 d G U P A 2
H27A H 0.873894 0.790595 0.468808 0.159 Uiso 0.195(14) 1 calc R U P A 2
C26 C 0.664(2) 0.7593(9) 0.4516(5) 0.111(6) Uani 1 1 d G . . A .
H26A H 0.659162 0.774858 0.404164 0.133 Uiso 0.195(14) 1 calc R U P A 2
H26 H 0.663104 0.775199 0.404224 0.133 Uiso 0.805(14) 1 calc R U P A 1
C25A C 0.542(2) 0.727(2) 0.4825(10) 0.12(4) Uani 0.195(14) 1 d G . P A 2
H25A H 0.455152 0.720823 0.456268 0.143 Uiso 0.195(14) 1 calc R U P A 2
C24A C 0.549(2) 0.704(2) 0.5519(10) 0.09(3) Uani 0.195(14) 1 d G . P A 2
H24A H 0.465872 0.682524 0.573017 0.109 Uiso 0.195(14) 1 calc R U P A 2
C28 C 0.696(2) 0.6723(8) 0.5379(7) 0.077(6) Uani 0.805(14) 1 d . . P A 1
H28 H 0.721321 0.623403 0.548005 0.092 Uiso 0.805(14) 1 calc R U P A 1
C27 C 0.685(3) 0.6909(10) 0.4671(8) 0.096(7) Uani 0.805(14) 1 d . U P A 1
H27 H 0.693721 0.655247 0.431393 0.115 Uiso 0.805(14) 1 calc R U P A 1
C25 C 0.641(3) 0.8074(10) 0.5054(9) 0.103(7) Uani 0.805(14) 1 d . U P A 1
H25 H 0.616792 0.856320 0.495435 0.123 Uiso 0.805(14) 1 calc R U P A 1
C24 C 0.654(3) 0.7849(8) 0.5732(8) 0.092(7) Uani 0.805(14) 1 d . . P A 1
H24 H 0.646938 0.819698 0.609756 0.111 Uiso 0.805(14) 1 calc R U P A 1
C18 C 0.7885(15) 0.8426(6) 0.7424(7) 0.077(4) Uani 1 1 d . . . . .
H18 H 0.694340 0.853905 0.724700 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5887(13) 0.4959(6) 0.6617(6) 0.058(3) Uani 1 1 d . . . . .
H23 H 0.681301 0.488442 0.682894 0.069 Uiso 1 1 calc R U . . .
C8 C 0.6977(18) 0.7362(7) 0.9100(7) 0.096(5) Uani 1 1 d D . . . .
H8A H 0.784458 0.717470 0.885086 0.143 Uiso 1 1 d R U . . .
H8B H 0.729388 0.762640 0.951586 0.143 Uiso 1 1 d R U . . .
H8C H 0.643288 0.768150 0.878836 0.143 Uiso 1 1 d R U . . .
C22 C 0.5201(17) 0.4362(6) 0.6356(7) 0.071(4) Uani 1 1 d . . . . .
H22 H 0.561784 0.389174 0.638523 0.085 Uiso 1 1 calc R U . . .
C1 C 0.6161(14) 0.6030(6) 0.8851(5) 0.057(3) Uani 1 1 d . . . . .
C4 C 0.8955(19) 0.6071(11) 0.9219(8) 0.120(7) Uani 1 1 d . . . . .
H4A H 0.936081 0.622951 0.876935 0.181 Uiso 1 1 calc R U . . .
H4B H 0.970216 0.580578 0.948225 0.181 Uiso 1 1 calc R U . . .
H4C H 0.864178 0.649493 0.948906 0.181 Uiso 1 1 calc R U . . .
C14 C 0.9659(14) 0.7618(6) 0.7733(6) 0.063(3) Uani 1 1 d . . . . .
H14 H 1.001956 0.713575 0.775321 0.076 Uiso 1 1 calc R U . . .
C15 C 1.0525(16) 0.8170(8) 0.7991(7) 0.083(4) Uani 1 1 d . . . . .
H15 H 1.143730 0.806485 0.820506 0.100 Uiso 1 1 calc R U . . .
C9 C 0.445(2) 0.7113(8) 0.9217(8) 0.105(6) Uani 1 1 d . . . . .
H9A H 0.441579 0.756574 0.948502 0.158 Uiso 1 1 calc R U . . .
H9B H 0.367582 0.678758 0.938106 0.158 Uiso 1 1 calc R U . . .
H9C H 0.430454 0.721813 0.871879 0.158 Uiso 1 1 calc R U . . .
C21 C 0.3860(18) 0.4484(7) 0.6045(7) 0.082(4) Uani 1 1 d . . . . .
H21 H 0.332756 0.409148 0.584859 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5959(17) 0.6744(7) 0.9323(6) 0.077(4) Uani 1 1 d D . . . .
C10 C 0.4680(18) 0.5541(6) 0.8826(6) 0.081(5) Uani 1 1 d D . . . .
C20 C 0.3308(17) 0.5165(8) 0.6021(7) 0.089(5) Uani 1 1 d . . . . .
H20 H 0.239963 0.525841 0.579846 0.107 Uiso 1 1 calc R U . . .
C17 C 0.8777(19) 0.8974(7) 0.7648(9) 0.100(6) Uani 1 1 d . . . . .
H17 H 0.845787 0.946086 0.759501 0.120 Uiso 1 1 calc R U . . .
C7 C 0.613(2) 0.6632(8) 1.0132(5) 0.101(6) Uani 1 1 d . . . . .
H7A H 0.715139 0.651303 1.023928 0.151 Uiso 1 1 calc R U . . .
H7B H 0.549889 0.623558 1.028549 0.151 Uiso 1 1 calc R U . . .
H7C H 0.585877 0.707891 1.037652 0.151 Uiso 1 1 calc R U . . .
C2 C 0.7624(19) 0.5568(7) 0.9086(6) 0.082(4) Uani 1 1 d D . . . .
C3 C 0.744(2) 0.5081(8) 0.9744(7) 0.109(6) Uani 1 1 d . . . . .
H3A H 0.708697 0.537568 1.013645 0.163 Uiso 1 1 calc R U . . .
H3B H 0.838381 0.486563 0.986727 0.163 Uiso 1 1 calc R U . . .
H3C H 0.673475 0.469585 0.964420 0.163 Uiso 1 1 calc R U . . .
C11 C 0.4949(19) 0.4772(6) 0.8503(7) 0.105(6) Uani 1 1 d D U . . .
H11A H 0.477723 0.479001 0.799655 0.157 Uiso 1 1 calc R U . . .
H11B H 0.427830 0.442304 0.871745 0.157 Uiso 1 1 calc R U . . .
H11C H 0.595828 0.462338 0.859299 0.157 Uiso 1 1 calc R U . . .
C5 C 0.815(2) 0.5058(7) 0.8501(7) 0.108(5) Uani 1 1 d D U . . .
H5A H 0.744071 0.503341 0.810555 0.162 Uiso 1 1 d R U . . .
H5B H 0.826601 0.457711 0.869835 0.162 Uiso 1 1 d R U . . .
H5C H 0.907421 0.524151 0.832455 0.162 Uiso 1 1 d R U . . .
C16 C 1.0065(19) 0.8852(8) 0.7936(10) 0.106(6) Uani 1 1 d . . . . .
H16 H 1.064989 0.924193 0.809968 0.127 Uiso 1 1 calc R U . . .
C13 C 0.394(2) 0.5392(9) 0.9548(7) 0.121(8) Uani 1 1 d . . . . .
H13A H 0.465540 0.516789 0.986506 0.182 Uiso 1 1 calc R U . . .
H13B H 0.311395 0.506405 0.948337 0.182 Uiso 1 1 calc R U . . .
H13C H 0.360265 0.584963 0.974992 0.182 Uiso 1 1 calc R U . . .
C12 C 0.3503(18) 0.5889(9) 0.8335(7) 0.105(5) Uani 1 1 d . . . . .
H12A H 0.299096 0.627521 0.858811 0.157 Uiso 1 1 calc R U . . .
H12B H 0.280126 0.551755 0.819059 0.157 Uiso 1 1 calc R U . . .
H12C H 0.398108 0.609277 0.792025 0.157 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
Dy1 I2 3.0694(9) . ?
Dy1 I1 3.0325(9) . ?
Dy1 O1 2.017(6) . ?
Dy1 N2 2.513(9) . ?
Dy1 N1 2.508(9) . ?
Dy1 N3 2.596(7) . ?
O1 C1 1.415(11) . ?
N2 C19 1.316(15) . ?
N2 C23 1.334(12) . ?
N1 C18 1.340(14) . ?
N1 C14 1.359(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.357(17) . ?
N3 C28A 1.3900 . ?
N3 C24A 1.3900 . ?
N3 C28 1.273(15) . ?
N3 C24 1.367(16) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C26 1.3900 . ?
C26 H26A 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25A 1.3900 . ?
C26 C27 1.31(2) . ?
C26 C25 1.37(2) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.399(19) . ?
C27 H27 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.36(2) . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.369(17) . ?
C23 H23 0.9500 . ?
C23 C22 1.362(16) . ?
C8 H8A 0.9885 . ?
C8 H8B 0.9760 . ?
C8 H8C 0.9752 . ?
C8 C6 1.533(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(19) . ?
C1 C6 1.607(15) . ?
C1 C10 1.630(18) . ?
C1 C2 1.650(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C2 1.55(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.331(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C6 1.55(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.355(18) . ?
C6 C7 1.565(15) . ?
C10 C11 1.566(11) . ?
C10 C13 1.559(16) . ?
C10 C12 1.57(2) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.32(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 C3 1.553(17) . ?
C2 C5 1.537(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 H5A 0.9957 . ?
C5 H5B 0.9708 . ?
C5 H5C 0.9731 . ?
C16 H16 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Dy1 I2 159.23(3) . . ?
O1 Dy1 I2 103.8(2) . . ?
O1 Dy1 I1 96.8(2) . . ?
O1 Dy1 N2 94.1(3) . . ?
O1 Dy1 N1 99.8(3) . . ?
O1 Dy1 N3 173.3(4) . . ?
N2 Dy1 I2 86.7(2) . . ?
N2 Dy1 I1 94.1(2) . . ?
N2 Dy1 N3 81.2(3) . . ?
N1 Dy1 I2 85.2(2) . . ?
N1 Dy1 I1 89.2(2) . . ?
N1 Dy1 N2 165.2(3) . . ?
N1 Dy1 N3 85.3(3) . . ?
N3 Dy1 I2 80.9(2) . . ?
N3 Dy1 I1 78.8(2) . . ?
C1 O1 Dy1 176.3(7) . . ?
C19 N2 Dy1 123.0(7) . . ?
C19 N2 C23 114.6(10) . . ?
C23 N2 Dy1 122.2(8) . . ?
C18 N1 Dy1 124.8(9) . . ?
C18 N1 C14 115.5(10) . . ?
C14 N1 Dy1 119.1(7) . . ?
N2 C19 H19 117.6 . . ?
N2 C19 C20 124.8(12) . . ?
C20 C19 H19 117.6 . . ?
C28A N3 Dy1 123.8(7) . . ?
C28A N3 C24A 120.0 . . ?
C24A N3 Dy1 116.2(7) . . ?
C28 N3 Dy1 122.6(8) . . ?
C28 N3 C24 114.4(11) . . ?
C24 N3 Dy1 123.0(8) . . ?
N3 C28A H28A 120.0 . . ?
C27A C28A N3 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C28A C27A C26 120.0 . . ?
C26 C27A H27A 120.0 . . ?
C27A C26 H26A 120.0 . . ?
C25A C26 C27A 120.0 . . ?
C25A C26 H26A 120.0 . . ?
C27 C26 H26 120.8 . . ?
C27 C26 C25 118.4(11) . . ?
C25 C26 H26 120.8 . . ?
C26 C25A H25A 120.0 . . ?
C26 C25A C24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
N3 C24A H24A 120.0 . . ?
C25A C24A N3 120.0 . . ?
C25A C24A H24A 120.0 . . ?
N3 C28 H28 116.5 . . ?
N3 C28 C27 126.9(14) . . ?
C27 C28 H28 116.5 . . ?
C26 C27 C28 117.8(14) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.1(14) . . ?
C24 C25 H25 120.0 . . ?
N3 C24 H24 119.0 . . ?
C25 C24 N3 122.0(15) . . ?
C25 C24 H24 119.0 . . ?
N1 C18 H18 119.4 . . ?
N1 C18 C17 121.2(13) . . ?
C17 C18 H18 119.4 . . ?
N2 C23 H23 116.8 . . ?
N2 C23 C22 126.3(12) . . ?
C22 C23 H23 116.8 . . ?
H8A C8 H8B 109.1 . . ?
H8A C8 H8C 109.2 . . ?
H8B C8 H8C 110.2 . . ?
C6 C8 H8A 111.3 . . ?
C6 C8 H8B 109.1 . . ?
C6 C8 H8C 108.0 . . ?
C23 C22 H22 122.1 . . ?
C23 C22 C21 115.8(12) . . ?
C21 C22 H22 122.1 . . ?
O1 C1 C6 106.5(8) . . ?
O1 C1 C10 107.0(9) . . ?
O1 C1 C2 105.9(9) . . ?
C6 C1 C10 112.0(10) . . ?
C6 C1 C2 111.4(10) . . ?
C10 C1 C2 113.4(10) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
N1 C14 H14 118.5 . . ?
N1 C14 C15 123.1(12) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(16) . . ?
C16 C15 H15 120.4 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(13) . . ?
C20 C21 H21 120.1 . . ?
C8 C6 C1 112.6(10) . . ?
C8 C6 C9 100.3(12) . . ?
C8 C6 C7 108.0(11) . . ?
C9 C6 C1 112.9(11) . . ?
C9 C6 C7 106.1(12) . . ?
C7 C6 C1 115.7(10) . . ?
C11 C10 C1 112.5(12) . . ?
C13 C10 C1 115.6(11) . . ?
C13 C10 C11 104.8(11) . . ?
C13 C10 C12 107.7(13) . . ?
C12 C10 C1 111.3(10) . . ?
C12 C10 C11 104.1(12) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(14) . . ?
C21 C20 H20 120.7 . . ?
C18 C17 H17 118.8 . . ?
C16 C17 C18 122.5(14) . . ?
C16 C17 H17 118.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C2 C1 111.9(11) . . ?
C3 C2 C1 115.5(13) . . ?
C3 C2 C4 107.4(13) . . ?
C5 C2 C1 111.9(11) . . ?
C5 C2 C4 103.8(14) . . ?
C5 C2 C3 105.6(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C5 H5A 112.1 . . ?
C2 C5 H5B 108.2 . . ?
C2 C5 H5C 108.1 . . ?
H5A C5 H5B 108.9 . . ?
H5A C5 H5C 108.7 . . ?
H5B C5 H5C 110.8 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(15) . . ?
C17 C16 H16 120.7 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N2 C19 C20 -178.0(12) . . . . ?
Dy1 N2 C23 C22 175.8(10) . . . . ?
Dy1 N1 C18 C17 173.1(11) . . . . ?
Dy1 N1 C14 C15 -170.3(10) . . . . ?
Dy1 N3 C28A C27A 178.9(6) . . . . ?
Dy1 N3 C24A C25A -179.0(6) . . . . ?
Dy1 N3 C28 C27 172.8(18) . . . . ?
Dy1 N3 C24 C25 -172.8(18) . . . . ?
O1 C1 C6 C8 -36.8(15) . . . . ?
O1 C1 C6 C9 75.9(12) . . . . ?
O1 C1 C6 C7 -161.7(12) . . . . ?
O1 C1 C10 C11 75.5(13) . . . . ?
O1 C1 C10 C13 -164.2(12) . . . . ?
O1 C1 C10 C12 -40.9(13) . . . . ?
O1 C1 C2 C4 72.0(12) . . . . ?
O1 C1 C2 C3 -164.8(11) . . . . ?
O1 C1 C2 C5 -44.0(14) . . . . ?
N2 C19 C20 C21 4(2) . . . . ?
N2 C23 C22 C21 0(2) . . . . ?
N1 C18 C17 C16 -4(3) . . . . ?
N1 C14 C15 C16 -3(2) . . . . ?
C19 N2 C23 C22 1.5(19) . . . . ?
N3 C28A C27A C26 0.0 . . . . ?
N3 C28 C27 C26 6(4) . . . . ?
C28A N3 C24A C25A 0.0 . . . . ?
C28A C27A C26 C25A 0.0 . . . . ?
C27A C26 C25A C24A 0.0 . . . . ?
C26 C25A C24A N3 0.0 . . . . ?
C26 C25 C24 N3 -6(4) . . . . ?
C24A N3 C28A C27A 0.0 . . . . ?
C28 N3 C24 C25 6(3) . . . . ?
C27 C26 C25 C24 5(4) . . . . ?
C25 C26 C27 C28 -5(4) . . . . ?
C24 N3 C28 C27 -6(3) . . . . ?
C18 N1 C14 C15 1.3(17) . . . . ?
C18 C17 C16 C15 2(3) . . . . ?
C23 N2 C19 C20 -4(2) . . . . ?
C23 C22 C21 C20 0(2) . . . . ?
C22 C21 C20 C19 -2(2) . . . . ?
C14 N1 C18 C17 2.0(19) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C6 C1 C10 C11 -168.1(10) . . . . ?
C6 C1 C10 C13 -47.8(15) . . . . ?
C6 C1 C10 C12 75.5(12) . . . . ?
C6 C1 C2 C4 -43.5(13) . . . . ?
C6 C1 C2 C3 79.8(14) . . . . ?
C6 C1 C2 C5 -159.5(11) . . . . ?
C10 C1 C6 C8 -153.5(11) . . . . ?
C10 C1 C6 C9 -40.7(13) . . . . ?
C10 C1 C6 C7 81.7(15) . . . . ?
C10 C1 C2 C4 -170.9(10) . . . . ?
C10 C1 C2 C3 -47.7(15) . . . . ?
C10 C1 C2 C5 73.1(14) . . . . ?
C2 C1 C6 C8 78.3(14) . . . . ?
C2 C1 C6 C9 -168.9(10) . . . . ?
C2 C1 C6 C7 -46.5(15) . . . . ?
C2 C1 C10 C11 -40.9(13) . . . . ?
C2 C1 C10 C13 79.4(14) . . . . ?
C2 C1 C10 C12 -157.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
