#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:17:43 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303741 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719461.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_7719461
loop_
_publ_author_name
'Ma, Fang'
'Zhang, Lei'
'Yang, Chan'
'Huang, Zhen-Na'
'Huang, XiaoXiao'
'Sun, Hao-Ling'
_publ_section_title
;
 Effect of a bromo-substituent on the magnetization dynamics of dysprosium
 coordination polymers constructed using a hybrid-ligand concept.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15529
_journal_page_last               15536
_journal_paper_doi               10.1039/d5dt01924a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C25 H20 Cl Dy N5 O9, Cl O4, C H4 O'
_chemical_formula_sum            'C26 H24 Cl2 Dy N5 O14'
_chemical_formula_weight         863.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-07-19
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-08-11 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.623(5)
_cell_angle_beta                 104.315(4)
_cell_angle_gamma                97.684(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5480(5)
_cell_length_b                   11.2040(8)
_cell_length_c                   15.0999(7)
_cell_measurement_reflns_used    4728
_cell_measurement_temperature    124(30)
_cell_measurement_theta_max      27.5640
_cell_measurement_theta_min      3.8670
_cell_volume                     1582.08(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'Bourhis et al., 2015'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      124(30)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00 106.00   1.00   10.00    --   23.29  77.00  30.00  120
  2  ω     41.00  68.00   1.00   10.00    --   23.29  77.00 -30.00   27
  3  ω    -13.00 104.00   1.00   10.00    --   23.29  77.00 150.00  117
  4  ω    -21.00 106.00   1.00   10.00    --   23.29  77.00 -90.00  127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0268041000
_diffrn_orient_matrix_UB_12      -0.0078388000
_diffrn_orient_matrix_UB_13      0.0369440000
_diffrn_orient_matrix_UB_21      0.0641056000
_diffrn_orient_matrix_UB_22      0.0309508000
_diffrn_orient_matrix_UB_23      0.0361545000
_diffrn_orient_matrix_UB_31      -0.0166209000
_diffrn_orient_matrix_UB_32      0.0613843000
_diffrn_orient_matrix_UB_33      0.0092256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8974
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.177
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       needle
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.046
_refine_diff_density_max         2.704
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0534
_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)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4561
_reflns_number_total             5465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01924a2.cif
_cod_data_source_block           20170801a
_cod_depositor_comments
'Adding full bibliography for 7719461--7719462.cif.'
_cod_original_cell_volume        1582.08(16)
_cod_database_code               7719461
_shelx_shelxl_version_number     2018/3
_publ_section_exptl
;
Any special experimental details
;
_chemical_oxdiff_formula         'C10 H10 O10 N10 Dy2 Cl2'
_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   0.889
_shelx_estimated_absorpt_t_min   0.855
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C27-O11
 1.4 with sigma of 0.02
 H11a-H2_$1
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C27)
\\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2a), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
  C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24), C25(H25)
4.b Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c)
4.c Idealised tetrahedral OH refined as rotating group:
 O11(H11a)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2017-08-01
_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 3.029
_oxdiff_exptl_absorpt_empirical_full_min 0.567
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.82792(3) 0.85169(3) 0.44145(2) 0.01840(14) Uani 1 1 d . . . . .
Cl1 Cl 0.50897(18) 0.6523(2) 0.32447(14) 0.0340(5) Uani 1 1 d . . . . .
O1 O 0.9593(4) 0.7154(5) 0.4340(3) 0.0217(11) Uani 1 1 d . . . . .
O2 O 0.6722(4) 0.9103(5) 0.5326(3) 0.0192(11) Uani 1 1 d . . . . .
O4 O 0.7709(4) 0.7791(5) 0.2709(3) 0.0273(12) Uani 1 1 d . . . . .
O5 O 0.9775(4) 0.0300(4) -0.4170(3) 0.0176(10) Uani 1 1 d . U . . .
O3 O 0.2394(4) 0.9712(5) 0.5884(3) 0.0200(11) Uani 1 1 d . . . . .
O6 O 0.6426(4) 0.6574(5) 0.3817(3) 0.0282(12) Uani 1 1 d . . . . .
O7 O 0.5061(5) 0.7755(6) 0.3153(4) 0.0440(15) Uani 1 1 d . . . . .
O8 O 0.4757(7) 0.5494(7) 0.2300(4) 0.073(2) Uani 1 1 d . . . . .
O9 O 0.4178(6) 0.6253(9) 0.3738(6) 0.079(3) Uani 1 1 d . . . . .
N1 N 0.8480(5) 0.7800(6) 0.5857(4) 0.0210(13) Uani 1 1 d . . . . .
N2 N 0.7506(5) 0.8087(6) 0.6337(4) 0.0241(14) Uani 1 1 d . . . . .
H2 H 0.744985 0.783341 0.682060 0.029 Uiso 1 1 calc R U . . .
N3 N 0.3523(5) 0.9594(6) 0.6423(4) 0.0208(14) Uani 1 1 d . . . . .
N4 N 0.7639(5) 0.6763(6) 0.1919(4) 0.0234(14) Uani 1 1 d . . . . .
N5 N 0.9413(5) 0.0926(6) -0.3368(4) 0.0190(13) Uani 1 1 d . . . . .
C1 C 1.0468(7) 0.6784(7) 0.4927(5) 0.0223(16) Uani 1 1 d . . . . .
C2 C 1.1500(7) 0.6213(7) 0.4593(5) 0.0271(18) Uani 1 1 d . . . . .
H2A H 1.152113 0.606247 0.394000 0.033 Uiso 1 1 calc R U . . .
C3 C 1.2438(7) 0.5890(8) 0.5208(6) 0.0320(19) Uani 1 1 d . . . . .
H3 H 1.310819 0.552233 0.496994 0.038 Uiso 1 1 calc R U . . .
C4 C 1.2467(8) 0.6071(8) 0.6172(6) 0.035(2) Uani 1 1 d . . . . .
H4 H 1.316081 0.587190 0.659548 0.042 Uiso 1 1 calc R U . . .
C5 C 1.1438(7) 0.6556(8) 0.6495(6) 0.0315(19) Uani 1 1 d . . . . .
H5 H 1.140908 0.664757 0.713775 0.038 Uiso 1 1 calc R U . . .
C6 C 1.0451(7) 0.6910(7) 0.5893(5) 0.0240(17) Uani 1 1 d . . . . .
C7 C 0.9387(6) 0.7349(7) 0.6265(5) 0.0213(16) Uani 1 1 d . . . . .
H7 H 0.936807 0.729163 0.687575 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6691(6) 0.8748(7) 0.6031(5) 0.0208(16) Uani 1 1 d . . . . .
C9 C 0.5665(6) 0.9098(7) 0.6540(5) 0.0197(16) Uani 1 1 d . . . . .
C10 C 0.5876(7) 0.9297(8) 0.7540(5) 0.0267(18) Uani 1 1 d . . . . .
H10 H 0.667473 0.918038 0.792407 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4881(8) 0.9669(8) 0.7948(5) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.501180 0.984015 0.862865 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3722(7) 0.9793(8) 0.7389(5) 0.0288(18) Uani 1 1 d . . . . .
H12 H 0.304057 1.002132 0.767789 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4502(7) 0.9239(7) 0.5993(5) 0.0199(16) Uani 1 1 d . . . . .
H13 H 0.436158 0.909319 0.531534 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8336(7) 0.5864(8) 0.2021(5) 0.035(2) Uani 1 1 d . . . . .
H14 H 0.880244 0.590749 0.265947 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8358(8) 0.4885(8) 0.1184(5) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.883656 0.424366 0.125226 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7690(7) 0.4810(8) 0.0229(5) 0.0302(19) Uani 1 1 d . . . . .
C17 C 0.6928(9) 0.5715(8) 0.0188(5) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.639601 0.566291 -0.043793 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6926(8) 0.6683(8) 0.1028(5) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.641125 0.730506 0.097921 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7791(7) 0.3878(8) -0.0691(5) 0.033(2) Uani 1 1 d . . . . .
H19 H 0.721644 0.384794 -0.129614 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8614(7) 0.3074(8) -0.0752(5) 0.0302(19) Uani 1 1 d . . . . .
H20 H 0.910270 0.300808 -0.015791 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8818(7) 0.2278(8) -0.1683(5) 0.0271(18) Uani 1 1 d . . . . .
C22 C 0.8241(7) 0.2399(8) -0.2593(5) 0.0290(19) Uani 1 1 d . . . . .
H22 H 0.764074 0.295496 -0.262960 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8553(6) 0.1707(7) -0.3428(5) 0.0231(17) Uani 1 1 d . . . . .
H23 H 0.816384 0.178072 -0.404000 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9955(6) 0.0756(7) -0.2519(4) 0.0207(16) Uani 1 1 d . . . . .
H24 H 1.053082 0.017506 -0.250367 0.025 Uiso 1 1 calc R U . . .
C25 C 0.9660(7) 0.1434(7) -0.1682(5) 0.0278(18) Uani 1 1 d . . . . .
H25 H 1.004640 0.131980 -0.108609 0.033 Uiso 1 1 calc R U . . .
Cl2 Cl 0.7923(2) 0.0585(3) 0.05461(15) 0.0512(6) Uani 1 1 d . . . . .
O12 O 0.8289(10) 0.0186(11) -0.0285(6) 0.132(5) Uani 1 1 d . . . . .
O13 O 0.7195(17) -0.0382(14) 0.0641(10) 0.217(7) Uani 1 1 d . U . . .
O14 O 0.709(2) 0.137(2) 0.0462(14) 0.306(11) Uani 1 1 d . U . . .
O15 O 0.8868(11) 0.1080(16) 0.1393(7) 0.180(6) Uani 1 1 d . U . . .
O11 O 1.2664(8) 0.3132(8) 0.2368(5) 0.073(2) Uani 1 1 d D . . . .
H11A H 1.291559 0.384385 0.285934 0.109 Uiso 1 1 calc DR U . . .
C27 C 1.1710(17) 0.3237(18) 0.1604(12) 0.157(8) Uani 1 1 d D U . . .
H27A H 1.084033 0.266587 0.147446 0.236 Uiso 1 1 calc R U . . .
H27B H 1.198742 0.297866 0.100671 0.236 Uiso 1 1 calc R U . . .
H27C H 1.162614 0.414257 0.178865 0.236 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 134.12(17) . . ?
O1 Dy1 O4 87.25(17) . . ?
O1 Dy1 O5 78.45(16) . 2_765 ?
O1 Dy1 O5 97.40(16) . 1_566 ?
O1 Dy1 O3 151.51(16) . 2_676 ?
O1 Dy1 O6 85.41(17) . . ?
O1 Dy1 N1 70.94(17) . . ?
O2 Dy1 O5 135.97(15) . 2_765 ?
O2 Dy1 O6 72.98(15) . . ?
O2 Dy1 N1 64.51(17) . . ?
O4 Dy1 O2 123.93(15) . . ?
O4 Dy1 O5 138.27(16) . 1_566 ?
O4 Dy1 O5 77.19(15) . 2_765 ?
O4 Dy1 O3 77.95(17) . 2_676 ?
O4 Dy1 O6 76.01(16) . . ?
O4 Dy1 N1 144.35(19) . . ?
O5 Dy1 O2 80.99(14) 1_566 . ?
O5 Dy1 O5 63.44(16) 1_566 2_765 ?
O5 Dy1 O6 145.56(15) 1_566 . ?
O5 Dy1 N1 74.13(16) 1_566 . ?
O5 Dy1 N1 123.00(16) 2_765 . ?
O3 Dy1 O2 73.65(15) 2_676 . ?
O3 Dy1 O5 78.79(16) 2_676 1_566 ?
O3 Dy1 O5 74.62(15) 2_676 2_765 ?
O3 Dy1 O6 113.77(17) 2_676 . ?
O3 Dy1 N1 132.78(16) 2_676 . ?
O6 Dy1 O5 149.22(14) . 2_765 ?
O6 Dy1 N1 74.48(17) . . ?
O7 Cl1 O6 109.4(3) . . ?
O8 Cl1 O6 108.1(4) . . ?
O8 Cl1 O7 111.2(4) . . ?
O9 Cl1 O6 108.4(4) . . ?
O9 Cl1 O7 110.3(4) . . ?
O9 Cl1 O8 109.4(5) . . ?
C1 O1 Dy1 140.5(4) . . ?
C8 O2 Dy1 121.0(4) . . ?
N4 O4 Dy1 141.5(4) . . ?
Dy1 O5 Dy1 116.56(16) 1_544 2_765 ?
N5 O5 Dy1 123.0(3) . 1_544 ?
N5 O5 Dy1 117.2(3) . 2_765 ?
N3 O3 Dy1 132.8(4) . 2_676 ?
Cl1 O6 Dy1 121.5(3) . . ?
N2 N1 Dy1 114.1(4) . . ?
C7 N1 Dy1 129.9(4) . . ?
C7 N1 N2 115.6(5) . . ?
N1 N2 H2 121.6 . . ?
C8 N2 N1 116.9(6) . . ?
C8 N2 H2 121.6 . . ?
O3 N3 C12 120.6(5) . . ?
O3 N3 C13 119.6(5) . . ?
C12 N3 C13 119.9(6) . . ?
O4 N4 C14 120.1(6) . . ?
O4 N4 C18 118.4(6) . . ?
C18 N4 C14 121.4(6) . . ?
O5 N5 C24 118.1(5) . . ?
C23 N5 O5 119.8(5) . . ?
C23 N5 C24 122.2(5) . . ?
O1 C1 C2 120.1(6) . . ?
O1 C1 C6 123.2(6) . . ?
C6 C1 C2 116.7(7) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.1(7) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.6(8) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(7) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 121.5(7) . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 C7 117.9(6) . . ?
N1 C7 C6 126.3(6) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
O2 C8 N2 123.3(5) . . ?
O2 C8 C9 118.4(6) . . ?
N2 C8 C9 118.3(6) . . ?
C10 C9 C8 122.7(6) . . ?
C13 C9 C8 116.9(6) . . ?
C13 C9 C10 120.4(6) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.9(7) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(6) . . ?
C12 C11 H11 119.6 . . ?
N3 C12 H12 119.5 . . ?
C11 C12 N3 120.9(6) . . ?
C11 C12 H12 119.5 . . ?
N3 C13 H13 120.0 . . ?
C9 C13 N3 120.0(6) . . ?
C9 C13 H13 120.0 . . ?
N4 C14 H14 120.6 . . ?
N4 C14 C15 118.9(7) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(8) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C19 124.5(8) . . ?
C17 C16 C15 115.8(7) . . ?
C17 C16 C19 119.7(7) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(7) . . ?
C18 C17 H17 119.4 . . ?
N4 C18 C17 120.7(8) . . ?
N4 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C16 C19 H19 117.1 . . ?
C20 C19 C16 125.8(7) . . ?
C20 C19 H19 117.1 . . ?
C19 C20 H20 117.9 . . ?
C19 C20 C21 124.2(7) . . ?
C21 C20 H20 117.9 . . ?
C22 C21 C20 122.3(7) . . ?
C25 C21 C20 120.4(6) . . ?
C25 C21 C22 117.3(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.0 . . ?
N5 C23 C22 119.6(7) . . ?
N5 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N5 C24 H24 120.4 . . ?
N5 C24 C25 119.1(7) . . ?
C25 C24 H24 120.4 . . ?
C21 C25 H25 119.1 . . ?
C24 C25 C21 121.8(7) . . ?
C24 C25 H25 119.1 . . ?
O13 Cl2 O12 112.1(7) . . ?
O13 Cl2 O14 103.7(13) . . ?
O14 Cl2 O12 108.7(9) . . ?
O15 Cl2 O12 118.0(7) . . ?
O15 Cl2 O13 101.4(10) . . ?
O15 Cl2 O14 112.0(11) . . ?
C27 O11 H11A 109.5 . . ?
O11 C27 H27A 109.5 . . ?
O11 C27 H27B 109.5 . . ?
O11 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 O1 2.190(5) . ?
Dy1 O2 2.413(4) . ?
Dy1 O4 2.314(4) . ?
Dy1 O5 2.466(4) 2_765 ?
Dy1 O5 2.381(4) 1_566 ?
Dy1 O3 2.338(5) 2_676 ?
Dy1 O6 2.459(5) . ?
Dy1 N1 2.535(6) . ?
Cl1 O6 1.442(5) . ?
Cl1 O7 1.436(6) . ?
Cl1 O8 1.424(6) . ?
Cl1 O9 1.413(6) . ?
O1 C1 1.324(9) . ?
O2 C8 1.260(8) . ?
O4 N4 1.328(7) . ?
O5 N5 1.355(6) . ?
O3 N3 1.317(7) . ?
N1 N2 1.408(7) . ?
N1 C7 1.264(9) . ?
N2 H2 0.8800 . ?
N2 C8 1.306(9) . ?
N3 C12 1.356(8) . ?
N3 C13 1.383(8) . ?
N4 C14 1.351(10) . ?
N4 C18 1.335(9) . ?
N5 C23 1.349(9) . ?
N5 C24 1.355(8) . ?
C1 C2 1.445(9) . ?
C1 C6 1.422(9) . ?
C2 H2A 0.9500 . ?
C2 C3 1.356(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(11) . ?
C6 C7 1.446(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.496(8) . ?
C9 C10 1.404(9) . ?
C9 C13 1.361(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.356(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.375(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(10) . ?
C16 C17 1.384(11) . ?
C16 C19 1.470(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.329(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.475(9) . ?
C21 C22 1.419(10) . ?
C21 C25 1.381(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.372(9) . ?
C25 H25 0.9500 . ?
Cl2 O12 1.353(7) . ?
Cl2 O13 1.312(11) . ?
Cl2 O14 1.336(18) . ?
Cl2 O15 1.297(9) . ?
O11 H11A 0.8400 . ?
O11 C27 1.380(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 O1 C1 C2 -155.2(5) . . . . ?
Dy1 O1 C1 C6 25.2(11) . . . . ?
Dy1 O2 C8 N2 2.2(9) . . . . ?
Dy1 O2 C8 C9 -177.6(4) . . . . ?
Dy1 O4 N4 C14 -19.5(9) . . . . ?
Dy1 O4 N4 C18 164.0(5) . . . . ?
Dy1 O5 N5 C23 87.4(6) 2_765 . . . ?
Dy1 O5 N5 C23 -71.5(7) 1_544 . . . ?
Dy1 O5 N5 C24 109.4(5) 1_544 . . . ?
Dy1 O5 N5 C24 -91.6(6) 2_765 . . . ?
Dy1 O3 N3 C12 88.9(7) 2_676 . . . ?
Dy1 O3 N3 C13 -92.4(7) 2_676 . . . ?
Dy1 N1 N2 C8 -4.2(7) . . . . ?
Dy1 N1 C7 C6 -11.6(11) . . . . ?
O1 C1 C2 C3 176.8(7) . . . . ?
O1 C1 C6 C5 -177.1(7) . . . . ?
O1 C1 C6 C7 5.7(11) . . . . ?
O2 C8 C9 C10 -150.8(7) . . . . ?
O2 C8 C9 C13 28.3(10) . . . . ?
O4 N4 C14 C15 -173.2(6) . . . . ?
O4 N4 C18 C17 173.6(7) . . . . ?
O5 N5 C23 C22 -176.6(6) . . . . ?
O5 N5 C24 C25 176.6(6) . . . . ?
O3 N3 C12 C11 179.8(7) . . . . ?
O3 N3 C13 C9 -179.2(6) . . . . ?
O7 Cl1 O6 Dy1 -2.7(4) . . . . ?
O8 Cl1 O6 Dy1 118.5(4) . . . . ?
O9 Cl1 O6 Dy1 -123.0(5) . . . . ?
N1 N2 C8 O2 1.6(10) . . . . ?
N1 N2 C8 C9 -178.5(5) . . . . ?
N2 N1 C7 C6 176.3(6) . . . . ?
N2 C8 C9 C10 29.4(11) . . . . ?
N2 C8 C9 C13 -151.6(7) . . . . ?
N4 C14 C15 C16 0.9(12) . . . . ?
N5 C24 C25 C21 0.5(10) . . . . ?
C1 C2 C3 C4 0.5(12) . . . . ?
C1 C6 C7 N1 -8.7(12) . . . . ?
C2 C1 C6 C5 3.3(11) . . . . ?
C2 C1 C6 C7 -173.9(7) . . . . ?
C2 C3 C4 C5 2.9(12) . . . . ?
C3 C4 C5 C6 -3.1(12) . . . . ?
C4 C5 C6 C1 0.0(12) . . . . ?
C4 C5 C6 C7 177.3(7) . . . . ?
C5 C6 C7 N1 174.0(7) . . . . ?
C6 C1 C2 C3 -3.6(11) . . . . ?
C7 N1 N2 C8 169.1(6) . . . . ?
C8 C9 C10 C11 177.5(7) . . . . ?
C8 C9 C13 N3 -178.4(6) . . . . ?
C9 C10 C11 C12 2.2(13) . . . . ?
C10 C9 C13 N3 0.7(11) . . . . ?
C10 C11 C12 N3 -2.0(13) . . . . ?
C12 N3 C13 C9 -0.5(10) . . . . ?
C13 N3 C12 C11 1.1(11) . . . . ?
C13 C9 C10 C11 -1.6(12) . . . . ?
C14 N4 C18 C17 -2.9(12) . . . . ?
C14 C15 C16 C17 -4.9(12) . . . . ?
C14 C15 C16 C19 173.2(7) . . . . ?
C15 C16 C17 C18 5.2(12) . . . . ?
C15 C16 C19 C20 -7.0(13) . . . . ?
C16 C17 C18 N4 -1.5(13) . . . . ?
C16 C19 C20 C21 -171.6(7) . . . . ?
C17 C16 C19 C20 171.0(8) . . . . ?
C18 N4 C14 C15 3.2(11) . . . . ?
C19 C16 C17 C18 -172.9(8) . . . . ?
C19 C20 C21 C22 6.3(12) . . . . ?
C19 C20 C21 C25 -177.8(8) . . . . ?
C20 C21 C22 C23 174.7(7) . . . . ?
C20 C21 C25 C24 -174.8(7) . . . . ?
C21 C22 C23 N5 -0.4(11) . . . . ?
C22 C21 C25 C24 1.3(11) . . . . ?
C23 N5 C24 C25 -2.4(10) . . . . ?
C24 N5 C23 C22 2.4(10) . . . . ?
C25 C21 C22 C23 -1.3(11) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.480 0.706 0.881 34.3 9.7 ?
2 0.520 0.294 0.119 34.3 8.9 ?
3 0.500 0.500 0.500 14.0 0.0 ?
