#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:02:43 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717076
loop_
_publ_author_name
'Peng, Xiao-Han'
'Shang, Tao'
'Zheng, Jieyu'
'Liu, Ming'
'Zheng, Qi'
'Guo, Fu-Sheng'
_publ_section_title
;
 Enhancing the magnetic properties of Dy(III) single-molecule magnets in
 octahedral coordination symmetry by tuning the equatorial ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16709
_journal_page_last               16715
_journal_paper_doi               10.1039/d4dt02482f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H42 Dy I2 N3 O'
_chemical_formula_sum            'C28 H42 Dy I2 N3 O'
_chemical_formula_weight         852.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-08-12 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1597(6)
_cell_length_b                   18.4547(12)
_cell_length_c                   19.0883(10)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.434
_cell_measurement_theta_min      2.402
_cell_volume                     3226.7(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      150
_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_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
_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_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.756
_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
_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_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_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0368
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02482f1.cif
_cod_data_source_block           '[dy(tritox)py3i2]'
_cod_depositor_comments
'Adding full bibliography for 7717075--7717076.cif.'
_cod_database_code               7717076
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.816
_shelx_estimated_absorpt_t_min   0.727
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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'
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_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_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) . . . . ?
