#------------------------------------------------------------------------------
#$Date: 2026-04-04 21:24:20 +0200 (Sat 04 de Apr de 2026) $
#$Revision: 305267 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720804.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_7720804
loop_
_publ_author_name
'González, Jonay'
'Fagundes, Vinicius K.'
'Hay, Moya A.'
'Dallerba, Elena'
'Massi, Massimiliano'
'Hall, Christopher R.'
'Giansiracusa, Marcus J.'
'Boskovic, Colette'
_publ_section_title
;
 Correlating luminescence and single-molecule magnetism for two series of
 heteroleptic lanthanoid complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1792
_journal_page_last               1805
_journal_paper_doi               10.1039/d5dt02364e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C18 H18 Cl3 Dy N4'
_chemical_formula_sum            'C18 H18 Cl3 Dy N4'
_chemical_formula_weight         559.21
_chemical_name_systematic        MH3-017-DyCl
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-01-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-12-04 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.4710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.60610(10)
_cell_length_b                   16.21160(10)
_cell_length_c                   14.63640(10)
_cell_measurement_reflns_used    22971
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4510
_cell_measurement_theta_min      2.7460
_cell_volume                     1977.27(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -16.00   0.50    0.06    --  -47.56 125.00-150.00  140
  2  ω    -85.00 -19.00   0.50    0.25    --  -91.75 125.00-120.00  132
  3  ω   -119.00 -35.00   0.50    0.06    --  -47.56 -45.00   1.70  168
  4  ω   -119.00 -34.00   0.50    0.06    --  -47.56 -44.00  51.01  170
  5  ω   -119.00 -35.00   0.50    0.06    --  -47.56 -45.00 151.59  168
  6  ω   -121.00 -51.00   0.50    0.06    --  -47.56 -37.00  90.00  140
  7  ω   -119.00 -34.00   0.50    0.06    --  -47.56 -44.00 -81.26  170
  8  ω   -119.00 -34.00   0.50    0.06    --  -47.56 -44.00-158.94  170
  9  ω   -165.00 -79.00   0.50    0.25    --  -91.75 -35.00-132.10  172
 10  ω   -163.00 -91.00   0.50    0.25    --  -91.75 -49.00-146.28  144
 11  ω   -163.00-103.00   0.50    0.25    --  -91.75 -57.00 -90.00  120
 12  ω   -163.00 -95.00   0.50    0.25    --  -91.75 -51.00  15.70  136
 13  ω   -163.00-110.00   0.50    0.25    --  -91.75 -77.00 120.00  106
 14  ω   -163.00-106.00   0.50    0.25    --  -91.75 -99.00   0.00  114
 15  ω   -163.00 -94.00   0.50    0.25    --  -91.75-125.00 -60.00  138
 16  ω   -163.00-106.00   0.50    0.25    --  -91.75 -99.00  30.00  114
 17  ω    -72.00 -19.00   0.50    0.25    --  -91.75  57.00-120.00  106
 18  ω    -72.00 -19.00   0.50    0.25    --  -91.75  57.00   0.00  106
 19  ω    -72.00 -19.00   0.50    0.25    --  -91.75  57.00  60.00  106
 20  ω    -72.00 -19.00   0.50    0.25    --  -91.75  57.00 120.00  106
 21  ω    -44.00 -18.00   0.50    0.25    --  -91.75  37.00 150.00   52
 22  ω   -114.00 -19.00   0.50    0.25    --  -91.75  77.00  60.00  190
 23  ω    -44.00 -18.00   0.50    0.25    --  -91.75  37.00   0.00   52
 24  ω    -44.00 -18.00   0.50    0.25    --  -91.75  37.00 -30.00   52
 25  ω    -44.00 -18.00   0.50    0.25    --  -91.75  37.00-150.00   52
 26  ω    -44.00 -18.00   0.50    0.25    --  -91.75  37.00-180.00   52
 27  ω    -62.00  25.00   0.50    0.06    --  -47.56  57.00-150.00  174
 28  ω    -21.00  28.00   0.50    0.06    --  -47.56  19.00-180.00   98
 29  ω    -21.00  28.00   0.50    0.06    --  -47.56  19.00 -60.00   98
 30  ω    -21.00  28.00   0.50    0.06    --  -47.56  19.00 -30.00   98
 31  ω    -21.00  28.00   0.50    0.06    --  -47.56  19.00  90.00   98
 32  ω    -26.00  34.00   0.50    0.06    --   47.56 -37.00  60.00  120
 33  ω     35.00 112.00   0.50    0.25    --  108.00-125.00 150.00  154
 34  ω     35.00 108.00   0.50    0.25    --  108.00-108.00 153.16  146
 35  ω     35.00 106.00   0.50    0.25    --  108.00 -99.00  90.00  142
 36  ω     35.00 106.00   0.50    0.25    --  108.00 -99.00   0.00  142
 37  ω     35.00 106.00   0.50    0.25    --  108.00 -99.00 -30.00  142
 38  ω     35.00 106.00   0.50    0.25    --  108.00 -99.00 -90.00  142
 39  ω     35.00 106.00   0.50    0.25    --  108.00 -99.00-120.00  142
 40  ω     35.00 106.00   0.50    0.25    --  108.00 -99.00-180.00  142
 41  ω     35.00 106.00   0.50    0.25    --  108.00 -99.00-150.00  142
 42  ω     36.00  62.00   0.50    0.25    --  108.00 -57.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0373319000
_diffrn_orient_matrix_UB_12      0.0904525000
_diffrn_orient_matrix_UB_13      -0.0297586000
_diffrn_orient_matrix_UB_21      0.0437729000
_diffrn_orient_matrix_UB_22      0.0262446000
_diffrn_orient_matrix_UB_23      0.1044740000
_diffrn_orient_matrix_UB_31      0.1757307000
_diffrn_orient_matrix_UB_32      0.0126900000
_diffrn_orient_matrix_UB_33      -0.0037029000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.976
_diffrn_reflns_theta_min         4.143
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    24.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/Diisopropylether'
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0329
_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)+(0.0471P)²+4.3872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3839
_reflns_number_total             4023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02364e2.cif
_cod_data_source_block           mh3_017dyclredabs
_cod_original_cell_volume        1977.26(3)
_cod_database_code               7720804
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         DyC20H20N6Cl6
_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.
;
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C1(H1A,H1B), C7(H7A,H7B)
1.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C10(H10), C3(H3), C4(H4), C12(H12), C16(H16), C6(H6), C18(H18),
 C9(H9), C11(H11), C5(H5), C17(H17)
;
_olex2_submission_original_sample_id MH3-017-DyCl
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.936
_oxdiff_exptl_absorpt_empirical_full_min 0.430
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_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
Dy5 Dy 0.77971(2) 0.14817(2) 0.24306(2) 0.01124(10) Uani 1 1 d . . . . .
Cl2 Cl 0.86123(10) -0.00830(5) 0.26135(6) 0.01628(19) Uani 1 1 d . . . . .
N2 N 0.8315(4) 0.1179(2) 0.0838(2) 0.0153(6) Uani 1 1 d . . . . .
N3 N 1.0429(4) 0.1606(2) 0.3668(2) 0.0138(6) Uani 1 1 d . . . . .
C2 C 0.9717(5) 0.1406(2) 0.0671(3) 0.0142(8) Uani 1 1 d . . . . .
C14 C 0.7743(4) 0.3460(2) 0.1697(3) 0.0138(8) Uani 1 1 d . . . . .
N4 N 0.7035(4) 0.2973(2) 0.2210(2) 0.0140(6) Uani 1 1 d . . . . .
C15 C 0.7250(5) 0.4269(2) 0.1472(3) 0.0192(8) Uani 1 1 d . . . . .
H15 H 0.778512 0.460156 0.111140 0.023 Uiso 1 1 calc R U . . .
C10 C 1.3385(5) 0.1702(3) 0.4978(3) 0.0196(8) Uani 1 1 d . . . . .
H10 H 1.439918 0.173283 0.542094 0.024 Uiso 1 1 calc R U . . .
C3 C 1.0184(5) 0.1191(3) -0.0141(3) 0.0184(8) Uani 1 1 d . . . . .
H3 H 1.118469 0.136964 -0.023407 0.022 Uiso 1 1 calc R U . . .
C13 C 0.9058(4) 0.3075(2) 0.1327(3) 0.0125(7) Uani 1 1 d . . . . .
H13A H 0.859543 0.284855 0.068921 0.015 Uiso 1 1 calc R U . . .
H13B H 0.984988 0.350407 0.127405 0.015 Uiso 1 1 calc R U . . .
N1 N 0.9880(3) 0.24058(19) 0.1958(2) 0.0112(6) Uani 1 1 d . . . . .
C4 C 0.9152(5) 0.0709(3) -0.0810(3) 0.0218(8) Uani 1 1 d . . . . .
H4 H 0.943278 0.055369 -0.137382 0.026 Uiso 1 1 calc R U . . .
C12 C 1.0810(5) 0.1085(3) 0.4408(3) 0.0177(8) Uani 1 1 d . . . . .
H12 H 1.004713 0.067976 0.447274 0.021 Uiso 1 1 calc R U . . .
C1 C 1.0822(4) 0.1894(2) 0.1449(3) 0.0140(7) Uani 1 1 d . . . . .
H1A H 1.151809 0.151027 0.189793 0.017 Uiso 1 1 calc R U . . .
H1B H 1.151846 0.225388 0.117630 0.017 Uiso 1 1 calc R U . . .
C7 C 1.0996(4) 0.2782(2) 0.2796(3) 0.0144(7) Uani 1 1 d . . . . .
H7A H 1.045882 0.325411 0.301697 0.017 Uiso 1 1 calc R U . . .
H7B H 1.195260 0.299466 0.261174 0.017 Uiso 1 1 calc R U . . .
C16 C 0.5975(5) 0.4585(3) 0.1779(3) 0.0214(8) Uani 1 1 d . . . . .
H16 H 0.561698 0.513464 0.163207 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7336(5) 0.0706(3) 0.0172(3) 0.0198(8) Uani 1 1 d . . . . .
H6 H 0.633811 0.053459 0.027551 0.024 Uiso 1 1 calc R U . . .
C18 C 0.5797(5) 0.3286(3) 0.2514(3) 0.0197(8) Uani 1 1 d . . . . .
H18 H 0.529477 0.294571 0.288543 0.024 Uiso 1 1 calc R U . . .
C8 C 1.1517(4) 0.2179(2) 0.3584(3) 0.0141(7) Uani 1 1 d . . . . .
C9 C 1.3005(4) 0.2240(3) 0.4225(3) 0.0195(8) Uani 1 1 d . . . . .
H9 H 1.375243 0.264857 0.414681 0.023 Uiso 1 1 calc R U . . .
Cl3 Cl 0.67938(11) 0.15164(6) 0.39742(7) 0.0222(2) Uani 1 1 d . . . . .
C11 C 1.2267(4) 0.1113(3) 0.5080(3) 0.0183(8) Uani 1 1 d . . . . .
H11 H 1.249377 0.073961 0.559644 0.022 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48078(10) 0.13077(6) 0.14774(7) 0.0216(2) Uani 1 1 d . . . . .
C5 C 0.7718(5) 0.0460(3) -0.0647(3) 0.0208(8) Uani 1 1 d . . . . .
H5 H 0.700099 0.012335 -0.109231 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5231(5) 0.4078(3) 0.2309(3) 0.0209(8) Uani 1 1 d . . . . .
H17 H 0.434676 0.427465 0.252576 0.025 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 -5 0.1191
1 5 8 0.0114
0 -5 -8 0.0358
1 -9 4 0.0056
-6 1 1 0.1380
0 9 -5 0.0535
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
N2 Dy5 Cl2 78.63(8) . . ?
N2 Dy5 N3 110.06(11) . . ?
N2 Dy5 N1 64.39(10) . . ?
N2 Dy5 Cl3 166.86(8) . . ?
N2 Dy5 Cl1 82.17(7) . . ?
N3 Dy5 Cl2 80.51(7) . . ?
N3 Dy5 N1 65.48(10) . . ?
N3 Dy5 Cl3 79.02(8) . . ?
N3 Dy5 Cl1 167.17(8) . . ?
N4 Dy5 Cl2 178.37(8) . . ?
N4 Dy5 N2 99.74(10) . . ?
N4 Dy5 N3 100.05(10) . . ?
N4 Dy5 N1 65.11(10) . . ?
N4 Dy5 Cl3 87.59(8) . . ?
N4 Dy5 Cl1 81.05(7) . . ?
N1 Dy5 Cl2 113.91(7) . . ?
N1 Dy5 Cl3 128.75(7) . . ?
N1 Dy5 Cl1 125.48(7) . . ?
Cl3 Dy5 Cl2 94.02(3) . . ?
Cl3 Dy5 Cl1 88.28(3) . . ?
Cl1 Dy5 Cl2 98.75(3) . . ?
C2 N2 Dy5 119.3(3) . . ?
C2 N2 C6 116.8(3) . . ?
C6 N2 Dy5 123.5(3) . . ?
C12 N3 Dy5 121.4(2) . . ?
C8 N3 Dy5 120.5(2) . . ?
C8 N3 C12 118.1(3) . . ?
N2 C2 C3 123.5(4) . . ?
N2 C2 C1 115.5(3) . . ?
C3 C2 C1 120.9(4) . . ?
N4 C14 C15 122.3(4) . . ?
N4 C14 C13 116.5(3) . . ?
C15 C14 C13 121.1(4) . . ?
C14 N4 Dy5 120.1(2) . . ?
C14 N4 C18 118.1(3) . . ?
C18 N4 Dy5 121.5(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C13 C14 111.3(3) . . ?
N1 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C13 N1 Dy5 109.8(2) . . ?
C13 N1 C7 108.8(3) . . ?
C1 N1 Dy5 108.4(2) . . ?
C1 N1 C13 109.4(3) . . ?
C1 N1 C7 108.8(3) . . ?
C7 N1 Dy5 111.7(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
N3 C12 H12 118.5 . . ?
N3 C12 C11 123.0(4) . . ?
C11 C12 H12 118.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 C2 110.6(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
N1 C7 C8 112.1(3) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.4(4) . . ?
C17 C16 H16 120.8 . . ?
N2 C6 H6 118.4 . . ?
N2 C6 C5 123.3(4) . . ?
C5 C6 H6 118.4 . . ?
N4 C18 H18 118.6 . . ?
N4 C18 C17 122.8(4) . . ?
C17 C18 H18 118.6 . . ?
N3 C8 C7 116.2(3) . . ?
N3 C8 C9 122.1(4) . . ?
C9 C8 C7 121.6(3) . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 H11 120.9 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
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
Dy5 Cl2 2.6277(9) . ?
Dy5 N2 2.528(3) . ?
Dy5 N3 2.530(3) . ?
Dy5 N4 2.505(3) . ?
Dy5 N1 2.560(3) . ?
Dy5 Cl3 2.6130(10) . ?
Dy5 Cl1 2.6173(9) . ?
N2 C2 1.341(5) . ?
N2 C6 1.356(5) . ?
N3 C12 1.348(5) . ?
N3 C8 1.347(5) . ?
C2 C3 1.390(6) . ?
C2 C1 1.511(5) . ?
C14 N4 1.338(5) . ?
C14 C15 1.392(5) . ?
C14 C13 1.506(5) . ?
N4 C18 1.352(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(6) . ?
C10 C11 1.390(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N1 1.485(4) . ?
N1 C1 1.484(4) . ?
N1 C7 1.486(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.493(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(6) . ?
C8 C9 1.389(5) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C17 H17 0.9500 . ?
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
Dy5 N2 C2 C3 172.9(3) . . . . ?
Dy5 N2 C2 C1 -4.8(4) . . . . ?
Dy5 N2 C6 C5 -171.9(3) . . . . ?
Dy5 N3 C12 C11 177.4(3) . . . . ?
Dy5 N3 C8 C7 6.9(4) . . . . ?
Dy5 N3 C8 C9 -177.0(3) . . . . ?
Dy5 N4 C18 C17 -172.3(3) . . . . ?
Dy5 N1 C1 C2 50.6(3) . . . . ?
Dy5 N1 C7 C8 42.5(3) . . . . ?
N2 C2 C3 C4 -0.6(6) . . . . ?
N2 C2 C1 N1 -31.7(5) . . . . ?
N2 C6 C5 C4 -0.6(6) . . . . ?
N3 C12 C11 C10 -0.6(6) . . . . ?
N3 C8 C9 C10 -0.3(6) . . . . ?
C2 N2 C6 C5 -0.3(6) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C14 N4 C18 C17 0.7(6) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C14 C13 N1 Dy5 45.2(3) . . . . ?
C14 C13 N1 C1 164.0(3) . . . . ?
C14 C13 N1 C7 -77.3(3) . . . . ?
N4 C14 C15 C16 -0.6(6) . . . . ?
N4 C14 C13 N1 -28.9(4) . . . . ?
N4 C18 C17 C16 -1.0(6) . . . . ?
C15 C14 N4 Dy5 173.3(3) . . . . ?
C15 C14 N4 C18 0.2(6) . . . . ?
C15 C14 C13 N1 154.1(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C3 C2 C1 N1 150.6(3) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C13 C14 N4 Dy5 -3.7(4) . . . . ?
C13 C14 N4 C18 -176.8(3) . . . . ?
C13 C14 C15 C16 176.2(4) . . . . ?
C13 N1 C1 C2 -69.1(4) . . . . ?
C13 N1 C7 C8 163.8(3) . . . . ?
N1 C7 C8 N3 -33.4(4) . . . . ?
N1 C7 C8 C9 150.4(4) . . . . ?
C12 N3 C8 C7 -175.5(3) . . . . ?
C12 N3 C8 C9 0.6(6) . . . . ?
C1 C2 C3 C4 176.9(4) . . . . ?
C1 N1 C7 C8 -77.1(4) . . . . ?
C7 N1 C1 C2 172.2(3) . . . . ?
C7 C8 C9 C10 175.6(4) . . . . ?
C6 N2 C2 C3 0.9(6) . . . . ?
C6 N2 C2 C1 -176.7(3) . . . . ?
C8 N3 C12 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C11 C10 C9 C8 -0.4(6) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.2446 -0.5163 -5.3694 -0.0827 -0.3449 0.9350
0.6605 5.3133 7.5835 0.2303 0.9606 0.1554
-0.0388 -5.2139 -7.9732 -0.2329 -0.9715 -0.0435
0.6936 -9.0757 4.2205 -0.9724 0.2331 -0.0089
-6.4169 1.1180 0.6145 0.3224 -0.1873 -1.1157
0.2909 9.1670 -4.6179 0.9557 -0.2291 0.1846
