#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:17:43 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303741 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719462.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_7719462
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         'C32 H28 Br Dy N6 O7, 2(Cl O4), 3(C H4 O)'
_chemical_formula_sum            'C35 H40 Br Cl2 Dy N6 O18'
_chemical_formula_weight         1146.04
_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   mixed
_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                105.931(5)
_cell_angle_beta                 95.444(4)
_cell_angle_gamma                107.157(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5744(6)
_cell_length_b                   13.3322(6)
_cell_length_c                   15.1448(9)
_cell_measurement_reflns_used    4698
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.0060
_cell_measurement_theta_min      3.3520
_cell_volume                     2107.6(2)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 113.00   1.00    2.50    --   23.29 -19.00 120.00  182
  2  ω     45.00 125.00   1.00    2.50    --   23.29-178.00 150.00   80
  3  ω     67.00  93.00   1.00    2.50    --   23.29-178.00-120.00   26
  4  ω     27.00  53.00   1.00    2.50    --   23.29 -99.00-150.00   26
  5  ω   -114.00 -68.00   1.00    2.50    --  -21.96-178.00-180.00   46
  6  ω     42.00  72.00   1.00    2.50    --   23.29 178.00  90.00   30
;
_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      -0.0625811000
_diffrn_orient_matrix_UB_12      -0.0344280000
_diffrn_orient_matrix_UB_13      -0.0100383000
_diffrn_orient_matrix_UB_21      0.0057128000
_diffrn_orient_matrix_UB_22      -0.0250492000
_diffrn_orient_matrix_UB_23      -0.0464197000
_diffrn_orient_matrix_UB_31      0.0179088000
_diffrn_orient_matrix_UB_32      -0.0404504000
_diffrn_orient_matrix_UB_33      0.0143807000
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14727
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.810
_diffrn_reflns_theta_min         3.218
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62749
_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 yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9508
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0524
_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)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7675
_reflns_number_total             9508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01924a2.cif
_cod_data_source_block           20170911c
_cod_depositor_comments
'Adding full bibliography for 7719461--7719462.cif.'
_cod_database_code               7719462
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C10 H10 O10 N10 Dy2 Cl2 Br2'
_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   0.867
_shelx_estimated_absorpt_t_min   0.758
_reflns_odcompleteness_completeness 99.81
_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
 O6-H6
 0.85 with sigma of 0.01
 C35-H6
 1.901942 with sigma of 0.02
 Dy1-H6
 2.883962 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C29(H29), C21(H21), C28(H28), C22(H22), C18(H18), C14(H14),
 C13(H13), C20(H20), C30(H30), C2(H2a), C15(H15), C31(H31), C25(H25), C5(H5),
 C17(H17), C23(H23), C26(H26), C3(H3), C12(H12), C10(H10), C19(H19), C11(H11)
4.b Idealised Me refined as rotating group:
 C35(H35a,H35b,H35c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C33(H33a,H33b,
 H33c)
4.c Idealised tetrahedral OH refined as rotating group:
 O18(H18a), O16(H16), O17(H17a)
;
_olex2_date_sample_data_collection 2017-09-11
_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 3.021
_oxdiff_exptl_absorpt_empirical_full_min 0.583
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 0.53693(2) 0.42825(2) 0.26338(2) 0.00858(8) Uani 1 1 d D . . . .
Br1 Br 1.09270(5) 0.72274(5) 0.70037(5) 0.02419(15) Uani 1 1 d . . . . .
Cl1 Cl 1.26236(12) 0.85070(10) -0.02349(10) 0.0143(3) Uani 1 1 d . . . . .
Cl2 Cl 0.15494(12) 0.76588(11) 0.34260(11) 0.0200(3) Uani 1 1 d . . . . .
O5 O 0.4990(3) -0.2332(3) 0.7711(3) 0.0113(8) Uani 1 1 d . U . . .
O1 O 0.6524(3) 0.4455(3) 0.3923(3) 0.0143(8) Uani 1 1 d . . . . .
O7 O 0.4317(3) 0.5584(3) 0.2837(3) 0.0122(8) Uani 1 1 d . U . . .
O2 O 0.5805(3) 0.5276(3) 0.1462(3) 0.0128(8) Uani 1 1 d . . . . .
O3 O 0.6168(3) 0.6594(3) -0.1309(3) 0.0119(8) Uani 1 1 d . . . . .
O4 O 0.3843(3) 0.3814(3) 0.3511(3) 0.0126(8) Uani 1 1 d . U . . .
O6 O 0.6879(3) 0.3774(3) 0.1835(3) 0.0170(9) Uani 1 1 d D . . . .
H6 H 0.688(3) 0.3113(14) 0.172(4) 0.026 Uiso 1 1 d D U . . .
N1 N 0.7061(4) 0.6169(3) 0.3198(3) 0.0094(9) Uani 1 1 d . . . . .
N2 N 0.7018(4) 0.6821(3) 0.2618(3) 0.0099(9) Uani 1 1 d . . . . .
H2 H 0.740973 0.753983 0.281316 0.012 Uiso 1 1 calc R U . . .
N4 N 0.3289(4) 0.5407(3) 0.2258(3) 0.0103(9) Uani 1 1 d . . . . .
O13 O 1.2738(4) 0.9649(3) 0.0193(3) 0.0210(10) Uani 1 1 d . . . . .
N6 N 0.4779(4) -0.1598(3) 0.7331(3) 0.0110(10) Uani 1 1 d . . . . .
N5 N 0.3779(4) 0.3067(4) 0.3961(3) 0.0115(10) Uani 1 1 d . . . . .
O14 O 1.3154(4) 0.8419(3) -0.1072(3) 0.0271(11) Uani 1 1 d . . . . .
O12 O 1.1348(4) 0.7838(3) -0.0486(3) 0.0276(11) Uani 1 1 d . . . . .
N3 N 0.6142(4) 0.7049(3) -0.0420(3) 0.0089(9) Uani 1 1 d . . . . .
O15 O 1.3257(4) 0.8142(3) 0.0400(3) 0.0292(11) Uani 1 1 d . . . . .
O9 O 0.0511(4) 0.6694(3) 0.2920(3) 0.0303(11) Uani 1 1 d . . . . .
O18 O 0.8531(4) 0.8968(3) 0.3079(4) 0.0382(13) Uani 1 1 d . . . . .
H18A H 0.892749 0.888509 0.264299 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7969(4) 0.6630(4) 0.3904(4) 0.0110(11) Uani 1 1 d . . . . .
H7 H 0.850452 0.734996 0.396702 0.013 Uiso 1 1 calc R U . . .
C29 C 0.3920(5) -0.1914(4) 0.6556(4) 0.0116(11) Uani 1 1 d . . . . .
H29 H 0.341447 -0.266926 0.629382 0.014 Uiso 1 1 calc R U . . .
O10 O 0.2586(4) 0.7344(4) 0.3690(4) 0.0335(12) Uani 1 1 d . . . . .
O16 O 1.1252(5) 1.0443(4) 0.1382(4) 0.0391(13) Uani 1 1 d . . . . .
H16 H 1.157279 1.010117 0.098102 0.059 Uiso 1 1 calc R U . . .
O8 O 0.1234(4) 0.8255(4) 0.4264(4) 0.0433(14) Uani 1 1 d . . . . .
C8 C 0.6357(5) 0.6299(4) 0.1762(4) 0.0114(11) Uani 1 1 d . . . . .
C21 C 0.4482(5) 0.3368(4) 0.4811(4) 0.0124(11) Uani 1 1 d . . . . .
H21 H 0.500228 0.411420 0.510077 0.015 Uiso 1 1 calc R U . . .
O11 O 0.1902(4) 0.8366(4) 0.2871(4) 0.0408(14) Uani 1 1 d . . . . .
C28 C 0.3768(5) -0.1157(4) 0.6140(4) 0.0144(12) Uani 1 1 d . . . . .
H28 H 0.314646 -0.139104 0.559799 0.017 Uiso 1 1 calc R U . . .
C22 C 0.4450(5) 0.2603(4) 0.5261(4) 0.0113(11) Uani 1 1 d . . . . .
H22 H 0.495924 0.282588 0.585849 0.014 Uiso 1 1 calc R U . . .
C18 C 0.2275(5) 0.4511(4) 0.2148(4) 0.0110(11) Uani 1 1 d . . . . .
H18 H 0.228038 0.404391 0.252125 0.013 Uiso 1 1 calc R U . . .
C14 C 0.3253(5) 0.6115(4) 0.1774(4) 0.0134(12) Uani 1 1 d . . . . .
H14 H 0.394490 0.676308 0.188637 0.016 Uiso 1 1 calc R U . . .
C13 C 0.6221(4) 0.6487(4) 0.0190(4) 0.0101(11) Uani 1 1 d . . . . .
H13 H 0.622536 0.574943 -0.003181 0.012 Uiso 1 1 calc R U . . .
C20 C 0.2999(4) 0.2022(4) 0.3554(4) 0.0123(11) Uani 1 1 d . . . . .
H20 H 0.249360 0.182683 0.295963 0.015 Uiso 1 1 calc R U . . .
C1 C 0.7517(5) 0.5055(4) 0.4572(4) 0.0124(12) Uani 1 1 d . . . . .
C27 C 0.4513(4) -0.0049(4) 0.6502(4) 0.0101(11) Uani 1 1 d . . . . .
C30 C 0.5493(5) -0.0517(4) 0.7731(4) 0.0165(12) Uani 1 1 d . . . . .
H30 H 0.608031 -0.029879 0.828968 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8233(5) 0.6142(4) 0.4599(4) 0.0131(11) Uani 1 1 d . . . . .
C2 C 0.7936(5) 0.4643(4) 0.5253(4) 0.0159(12) Uani 1 1 d . . . . .
H2A H 0.749882 0.390822 0.523101 0.019 Uiso 1 1 calc R U . . .
C15 C 0.2235(5) 0.5912(4) 0.1124(4) 0.0144(12) Uani 1 1 d . . . . .
H15 H 0.223147 0.641403 0.078474 0.017 Uiso 1 1 calc R U . . .
C9 C 0.6295(4) 0.6976(4) 0.1125(4) 0.0118(12) Uani 1 1 d . . . . .
C16 C 0.1203(4) 0.4973(4) 0.0958(4) 0.0101(11) Uani 1 1 d . . . . .
C31 C 0.5365(5) 0.0259(4) 0.7325(4) 0.0165(13) Uani 1 1 d . . . . .
H31 H 0.586335 0.101385 0.760952 0.020 Uiso 1 1 calc R U . . .
C25 C 0.3669(5) 0.0648(4) 0.5297(4) 0.0119(11) Uani 1 1 d . . . . .
H25 H 0.305569 -0.006022 0.501792 0.014 Uiso 1 1 calc R U . . .
C5 C 0.9255(5) 0.6767(5) 0.5326(4) 0.0162(12) Uani 1 1 d . . . . .
H5 H 0.971550 0.749967 0.535757 0.019 Uiso 1 1 calc R U . . .
C17 C 0.1252(5) 0.4286(4) 0.1498(4) 0.0131(12) Uani 1 1 d . . . . .
H17 H 0.055809 0.364719 0.141278 0.016 Uiso 1 1 calc R U . . .
C23 C 0.2931(5) 0.1234(4) 0.3998(4) 0.0140(12) Uani 1 1 d . . . . .
H23 H 0.236613 0.050324 0.371116 0.017 Uiso 1 1 calc R U . . .
C24 C 0.3686(4) 0.1502(4) 0.4862(4) 0.0102(11) Uani 1 1 d . . . . .
C26 C 0.4463(5) 0.0800(4) 0.6064(4) 0.0134(12) Uani 1 1 d . . . . .
H26 H 0.504700 0.152158 0.635250 0.016 Uiso 1 1 calc R U . . .
C35 C 0.7984(5) 0.4432(5) 0.1637(5) 0.0262(16) Uani 1 1 d D . . . .
H35A H 0.780481 0.452308 0.102405 0.039 Uiso 1 1 calc R U . . .
H35B H 0.860222 0.406332 0.163312 0.039 Uiso 1 1 calc R U . . .
H35C H 0.830131 0.516047 0.211931 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9597(5) 0.6334(5) 0.5995(4) 0.0147(12) Uani 1 1 d . . . . .
C3 C 0.8939(5) 0.5250(4) 0.5942(4) 0.0155(12) Uani 1 1 d . . . . .
H3 H 0.919259 0.493807 0.638681 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6085(5) 0.8083(4) -0.0122(4) 0.0125(11) Uani 1 1 d . . . . .
H12 H 0.599609 0.845679 -0.056171 0.015 Uiso 1 1 calc R U . . .
C10 C 0.6277(5) 0.8060(4) 0.1451(4) 0.0163(12) Uani 1 1 d . . . . .
H10 H 0.634700 0.841647 0.209960 0.020 Uiso 1 1 calc R U . . .
C19 C 0.0108(4) 0.4684(4) 0.0243(4) 0.0121(11) Uani 1 1 d . . . . .
H19 H -0.050027 0.397885 0.011808 0.014 Uiso 1 1 calc R U . . .
C11 C 0.6154(5) 0.8596(4) 0.0805(4) 0.0160(12) Uani 1 1 d . . . . .
H11 H 0.611642 0.932488 0.100659 0.019 Uiso 1 1 calc R U . . .
O17 O 0.9325(6) 0.8747(5) 0.1478(5) 0.0590(17) Uani 1 1 d . . . . .
H17A H 0.988992 0.926761 0.140900 0.089 Uiso 1 1 calc R U . . .
C32 C 1.0966(7) 1.1287(6) 0.1084(6) 0.046(2) Uani 1 1 d . . . . .
H32A H 1.066177 1.100935 0.040670 0.070 Uiso 1 1 calc R U . . .
H32B H 1.171014 1.193911 0.123845 0.070 Uiso 1 1 calc R U . . .
H32C H 1.033179 1.149058 0.140406 0.070 Uiso 1 1 calc R U . . .
C34 C 0.9563(7) 0.7752(7) 0.1140(7) 0.051(2) Uani 1 1 d . . . . .
H34A H 0.925516 0.743551 0.046265 0.077 Uiso 1 1 calc R U . . .
H34B H 0.914796 0.722839 0.144828 0.077 Uiso 1 1 calc R U . . .
H34C H 1.045300 0.789620 0.127104 0.077 Uiso 1 1 calc R U . . .
C33 C 0.9226(8) 0.9857(7) 0.3812(7) 0.073(3) Uani 1 1 d . . . . .
H33A H 0.915400 1.053352 0.371172 0.109 Uiso 1 1 calc R U . . .
H33B H 1.008982 0.989485 0.386858 0.109 Uiso 1 1 calc R U . . .
H33C H 0.893910 0.978756 0.438788 0.109 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'
Br Br -0.2901 2.4595 '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
O5 Dy1 O2 123.40(13) 2_656 . ?
O5 Dy1 N1 142.98(12) 2_656 . ?
O1 Dy1 O5 85.05(12) . 2_656 ?
O1 Dy1 O7 112.75(14) . . ?
O1 Dy1 O2 130.31(12) . . ?
O1 Dy1 O3 157.27(12) . 2_665 ?
O1 Dy1 O4 80.27(13) . . ?
O1 Dy1 O6 87.37(14) . . ?
O1 Dy1 N1 70.32(13) . . ?
O7 Dy1 O5 141.62(11) . 2_656 ?
O7 Dy1 O2 71.56(12) . . ?
O7 Dy1 O6 141.09(12) . . ?
O7 Dy1 N1 74.96(12) . . ?
O2 Dy1 N1 63.18(13) . . ?
O3 Dy1 O5 73.83(12) 2_665 2_656 ?
O3 Dy1 O7 80.71(12) 2_665 . ?
O3 Dy1 O2 70.36(12) 2_665 . ?
O3 Dy1 O4 87.46(13) 2_665 . ?
O3 Dy1 O6 92.88(14) 2_665 . ?
O3 Dy1 N1 132.23(12) 2_665 . ?
O4 Dy1 O5 79.20(12) . 2_656 ?
O4 Dy1 O7 71.33(11) . . ?
O4 Dy1 O2 139.20(11) . . ?
O4 Dy1 O6 147.16(11) . . ?
O4 Dy1 N1 121.16(14) . . ?
O6 Dy1 O5 69.45(11) . 2_656 ?
O6 Dy1 O2 70.17(11) . . ?
O6 Dy1 N1 81.86(13) . . ?
O13 Cl1 O14 108.4(2) . . ?
O12 Cl1 O13 109.5(2) . . ?
O12 Cl1 O14 109.3(3) . . ?
O15 Cl1 O13 110.0(3) . . ?
O15 Cl1 O14 109.9(3) . . ?
O15 Cl1 O12 109.6(2) . . ?
O9 Cl2 O10 110.3(3) . . ?
O9 Cl2 O8 109.1(3) . . ?
O10 Cl2 O8 108.6(3) . . ?
O11 Cl2 O9 111.0(3) . . ?
O11 Cl2 O10 108.3(3) . . ?
O11 Cl2 O8 109.4(3) . . ?
N6 O5 Dy1 141.8(3) . 2_656 ?
C1 O1 Dy1 147.5(3) . . ?
N4 O7 Dy1 121.9(3) . . ?
C8 O2 Dy1 117.8(3) . . ?
N3 O3 Dy1 132.3(3) . 2_665 ?
N5 O4 Dy1 123.2(3) . . ?
Dy1 O6 H6 118.7(14) . . ?
C35 O6 Dy1 131.2(3) . . ?
C35 O6 H6 109.1(14) . . ?
N2 N1 Dy1 113.8(3) . . ?
C7 N1 Dy1 132.3(3) . . ?
C7 N1 N2 113.8(4) . . ?
N1 N2 H2 121.7 . . ?
C8 N2 N1 116.5(4) . . ?
C8 N2 H2 121.7 . . ?
O7 N4 C18 120.1(4) . . ?
O7 N4 C14 119.8(4) . . ?
C14 N4 C18 120.1(4) . . ?
O5 N6 C29 121.3(4) . . ?
O5 N6 C30 118.0(4) . . ?
C29 N6 C30 120.7(4) . . ?
O4 N5 C21 119.9(4) . . ?
O4 N5 C20 119.3(4) . . ?
C21 N5 C20 120.8(4) . . ?
O3 N3 C13 119.3(4) . . ?
O3 N3 C12 120.1(4) . . ?
C12 N3 C13 120.6(5) . . ?
C33 O18 H18A 109.5 . . ?
N1 C7 H7 117.4 . . ?
N1 C7 C6 125.3(5) . . ?
C6 C7 H7 117.4 . . ?
N6 C29 H29 119.7 . . ?
N6 C29 C28 120.6(5) . . ?
C28 C29 H29 119.7 . . ?
C32 O16 H16 109.5 . . ?
O2 C8 N2 123.1(5) . . ?
O2 C8 C9 119.2(5) . . ?
N2 C8 C9 117.7(5) . . ?
N5 C21 H21 119.9 . . ?
N5 C21 C22 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C27 120.8(5) . . ?
C27 C28 H28 119.6 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C24 121.5(5) . . ?
C24 C22 H22 119.3 . . ?
N4 C18 H18 120.1 . . ?
N4 C18 C17 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
N4 C14 H14 119.5 . . ?
N4 C14 C15 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
N3 C13 H13 119.8 . . ?
N3 C13 C9 120.4(5) . . ?
C9 C13 H13 119.8 . . ?
N5 C20 H20 119.8 . . ?
N5 C20 C23 120.4(5) . . ?
C23 C20 H20 119.8 . . ?
O1 C1 C6 121.5(5) . . ?
O1 C1 C2 121.5(4) . . ?
C2 C1 C6 117.0(5) . . ?
C28 C27 C31 117.2(4) . . ?
C28 C27 C26 124.2(5) . . ?
C31 C27 C26 118.7(5) . . ?
N6 C30 H30 120.0 . . ?
N6 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C1 C6 C7 122.9(5) . . ?
C5 C6 C7 117.7(5) . . ?
C5 C6 C1 119.4(5) . . ?
C1 C2 H2A 118.6 . . ?
C3 C2 C1 122.8(5) . . ?
C3 C2 H2A 118.6 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C13 C9 C8 117.7(5) . . ?
C13 C9 C10 119.9(5) . . ?
C10 C9 C8 122.4(5) . . ?
C15 C16 C19 123.0(5) . . ?
C17 C16 C15 117.0(5) . . ?
C17 C16 C19 120.0(4) . . ?
C27 C31 H31 119.7 . . ?
C30 C31 C27 120.7(5) . . ?
C30 C31 H31 119.7 . . ?
C24 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C26 C25 C24 124.1(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C20 C23 H23 119.7 . . ?
C20 C23 C24 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C24 C25 123.2(5) . . ?
C22 C24 C23 116.5(4) . . ?
C23 C24 C25 120.2(5) . . ?
C27 C26 H26 117.0 . . ?
C25 C26 C27 125.9(5) . . ?
C25 C26 H26 117.0 . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C5 C4 Br1 119.8(4) . . ?
C5 C4 C3 119.8(5) . . ?
C3 C4 Br1 120.3(4) . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N3 C12 H12 119.6 . . ?
N3 C12 C11 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(6) . . ?
C11 C10 H10 120.9 . . ?
C16 C19 H19 117.0 . . ?
C19 C19 C16 125.9(6) 2_565 . ?
C19 C19 H19 117.0 2_565 . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C34 O17 H17A 109.5 . . ?
O16 C32 H32A 109.5 . . ?
O16 C32 H32B 109.5 . . ?
O16 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O17 C34 H34A 109.5 . . ?
O17 C34 H34B 109.5 . . ?
O17 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O18 C33 H33A 109.5 . . ?
O18 C33 H33B 109.5 . . ?
O18 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 O5 2.405(3) 2_656 ?
Dy1 O1 2.174(4) . ?
Dy1 O7 2.369(3) . ?
Dy1 O2 2.495(3) . ?
Dy1 O3 2.316(4) 2_665 ?
Dy1 O4 2.351(3) . ?
Dy1 O6 2.373(4) . ?
Dy1 N1 2.547(4) . ?
Br1 C4 1.896(6) . ?
Cl1 O13 1.443(4) . ?
Cl1 O14 1.451(4) . ?
Cl1 O12 1.432(4) . ?
Cl1 O15 1.425(4) . ?
Cl2 O9 1.435(4) . ?
Cl2 O10 1.440(4) . ?
Cl2 O8 1.443(5) . ?
Cl2 O11 1.427(4) . ?
O5 N6 1.332(5) . ?
O1 C1 1.319(6) . ?
O7 N4 1.329(5) . ?
O2 C8 1.251(6) . ?
O3 N3 1.324(6) . ?
O4 N5 1.342(5) . ?
O6 H6 0.849(9) . ?
O6 C35 1.431(6) . ?
N1 N2 1.402(5) . ?
N1 C7 1.292(7) . ?
N2 H2 0.8800 . ?
N2 C8 1.324(7) . ?
N4 C18 1.363(6) . ?
N4 C14 1.351(6) . ?
N6 C29 1.343(7) . ?
N6 C30 1.359(7) . ?
N5 C21 1.344(7) . ?
N5 C20 1.348(6) . ?
N3 C13 1.351(6) . ?
N3 C12 1.351(6) . ?
O18 H18A 0.8400 . ?
O18 C33 1.353(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.435(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.372(6) . ?
O16 H16 0.8400 . ?
O16 C32 1.432(7) . ?
C8 C9 1.501(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.393(7) . ?
C22 H22 0.9500 . ?
C22 C24 1.395(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.367(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(7) . ?
C13 H13 0.9500 . ?
C13 C9 1.370(8) . ?
C20 H20 0.9500 . ?
C20 C23 1.383(7) . ?
C1 C6 1.428(7) . ?
C1 C2 1.405(7) . ?
C27 C31 1.394(8) . ?
C27 C26 1.472(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(7) . ?
C6 C5 1.405(8) . ?
C2 H2A 0.9500 . ?
C2 C3 1.357(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(7) . ?
C9 C10 1.401(7) . ?
C16 C17 1.395(7) . ?
C16 C19 1.465(7) . ?
C31 H31 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.459(6) . ?
C25 C26 1.340(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(7) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.396(8) . ?
C26 H26 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C4 C3 1.397(7) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.366(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(7) . ?
C19 C19 1.321(9) 2_565 ?
C19 H19 0.9500 . ?
C11 H11 0.9500 . ?
O17 H17A 0.8400 . ?
O17 C34 1.403(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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 O5 N6 C29 16.5(7) 2_656 . . . ?
Dy1 O5 N6 C30 -160.8(4) 2_656 . . . ?
Dy1 O1 C1 C6 7.5(10) . . . . ?
Dy1 O1 C1 C2 -170.8(4) . . . . ?
Dy1 O7 N4 C18 60.0(6) . . . . ?
Dy1 O7 N4 C14 -119.6(4) . . . . ?
Dy1 O2 C8 N2 19.8(6) . . . . ?
Dy1 O2 C8 C9 -161.2(3) . . . . ?
Dy1 O3 N3 C13 101.8(4) 2_665 . . . ?
Dy1 O3 N3 C12 -80.7(5) 2_665 . . . ?
Dy1 O4 N5 C21 82.6(5) . . . . ?
Dy1 O4 N5 C20 -97.9(4) . . . . ?
Dy1 N1 N2 C8 -17.3(5) . . . . ?
Dy1 N1 C7 C6 -1.4(8) . . . . ?
Br1 C4 C3 C2 175.4(4) . . . . ?
O5 N6 C29 C28 -175.8(4) . . . . ?
O5 N6 C30 C31 175.5(5) . . . . ?
O1 C1 C6 C7 -3.5(8) . . . . ?
O1 C1 C6 C5 177.4(5) . . . . ?
O1 C1 C2 C3 -178.5(5) . . . . ?
O7 N4 C18 C17 -175.0(5) . . . . ?
O7 N4 C14 C15 175.5(5) . . . . ?
O2 C8 C9 C13 -32.6(7) . . . . ?
O2 C8 C9 C10 145.6(5) . . . . ?
O3 N3 C13 C9 174.8(4) . . . . ?
O3 N3 C12 C11 -174.9(5) . . . . ?
O4 N5 C21 C22 -178.0(4) . . . . ?
O4 N5 C20 C23 179.0(4) . . . . ?
N1 N2 C8 O2 -1.0(7) . . . . ?
N1 N2 C8 C9 -179.9(4) . . . . ?
N1 C7 C6 C1 1.5(9) . . . . ?
N1 C7 C6 C5 -179.3(5) . . . . ?
N2 N1 C7 C6 -179.4(5) . . . . ?
N2 C8 C9 C13 146.4(5) . . . . ?
N2 C8 C9 C10 -35.4(7) . . . . ?
N4 C18 C17 C16 -1.9(8) . . . . ?
N4 C14 C15 C16 0.9(9) . . . . ?
N6 C29 C28 C27 1.1(8) . . . . ?
N6 C30 C31 C27 -0.4(8) . . . . ?
N5 C21 C22 C24 -0.8(8) . . . . ?
N5 C20 C23 C24 -1.3(8) . . . . ?
N3 C13 C9 C8 178.9(4) . . . . ?
N3 C13 C9 C10 0.6(7) . . . . ?
N3 C12 C11 C10 -0.3(8) . . . . ?
C7 N1 N2 C8 161.1(5) . . . . ?
C7 C6 C5 C4 -177.1(5) . . . . ?
C29 N6 C30 C31 -1.9(8) . . . . ?
C29 C28 C27 C31 -3.3(8) . . . . ?
C29 C28 C27 C26 175.9(5) . . . . ?
C8 C9 C10 C11 -176.6(5) . . . . ?
C21 N5 C20 C23 -1.6(7) . . . . ?
C21 C22 C24 C25 176.8(5) . . . . ?
C21 C22 C24 C23 -2.0(7) . . . . ?
C28 C27 C31 C30 2.9(8) . . . . ?
C28 C27 C26 C25 3.6(9) . . . . ?
C18 N4 C14 C15 -4.2(8) . . . . ?
C14 N4 C18 C17 4.7(8) . . . . ?
C14 C15 C16 C17 1.8(8) . . . . ?
C14 C15 C16 C19 -177.2(5) . . . . ?
C13 N3 C12 C11 2.5(7) . . . . ?
C13 C9 C10 C11 1.5(8) . . . . ?
C20 N5 C21 C22 2.6(7) . . . . ?
C20 C23 C24 C22 3.0(7) . . . . ?
C20 C23 C24 C25 -175.9(5) . . . . ?
C1 C6 C5 C4 2.1(8) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C30 N6 C29 C28 1.5(8) . . . . ?
C6 C1 C2 C3 3.1(8) . . . . ?
C6 C5 C4 Br1 -176.7(4) . . . . ?
C6 C5 C4 C3 1.3(8) . . . . ?
C2 C1 C6 C7 174.9(5) . . . . ?
C2 C1 C6 C5 -4.2(8) . . . . ?
C15 C16 C17 C18 -1.3(8) . . . . ?
C15 C16 C19 C19 -8.7(11) . . . 2_565 ?
C9 C10 C11 C12 -1.7(8) . . . . ?
C31 C27 C26 C25 -177.2(5) . . . . ?
C5 C4 C3 C2 -2.5(8) . . . . ?
C17 C16 C19 C19 172.4(7) . . . 2_565 ?
C24 C25 C26 C27 -177.2(5) . . . . ?
C26 C27 C31 C30 -176.3(5) . . . . ?
C26 C25 C24 C22 -7.2(8) . . . . ?
C26 C25 C24 C23 171.5(5) . . . . ?
C12 N3 C13 C9 -2.7(7) . . . . ?
C19 C16 C17 C18 177.7(5) . . . . ?
