#------------------------------------------------------------------------------
#$Date: 2021-09-01 02:02:28 +0300 (Wed, 01 Sep 2021) $
#$Revision: 268337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708160.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_7708160
loop_
_publ_author_name
'Ye, Hua-Jian'
'Zhang, Tian'
'Huang, Shu-Yuan'
'Liu, Xiao-Ling'
'Chen, Wen-Bin'
'Zhang, Yi-Quan'
'Tang, Jinkui'
'Dong, Wen'
_publ_section_title
;
 Syntheses, structural modulation and slow magnetic relaxation of
 three dysprosium(III) complexes with mononuclear, dinuclear and
 one-dimensional structures
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02532E
_journal_year                    2021
_chemical_formula_moiety         'C16 H16 Dy N6 O8, 2(C3 H7 N O)'
_chemical_formula_sum            'C22 H30 Dy N8 O10'
_chemical_formula_weight         729.04
_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
_audit_creation_date             2021-08-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-08-26 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                112.6490(10)
_cell_angle_beta                 100.3860(10)
_cell_angle_gamma                98.7410(10)
_cell_formula_units_Z            2
_cell_length_a                   10.56300(10)
_cell_length_b                   11.32340(10)
_cell_length_c                   12.71470(10)
_cell_measurement_reflns_used    14818
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9100
_cell_measurement_theta_min      3.8920
_cell_volume                     1338.83(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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      100.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    127.00 174.00   0.50    0.12    --  106.06  36.00  38.00   94
  2  ω     94.00 123.00   0.50    0.12    --  106.06  36.00  38.00   58
  3  ω     31.00 115.00   0.50    0.05    --   46.00  36.00  38.00  168
  4  ω    138.00 164.00   0.50    0.12    --  106.06  30.00-180.00   52
  5  ω     92.00 134.00   0.50    0.12    --  106.06  30.00-180.00   84
  6  ω     36.00  85.00   0.50    0.05    --   46.00-125.00  60.00   98
  7  ω     35.00 112.00   0.50    0.12    --  106.06-125.00 150.00  154
  8  ω     34.00  80.00   0.50    0.12    --  106.06-125.00 120.00   92
  9  ω     36.00  62.00   0.50    0.12    --  106.06 -94.00 150.00   52
 10  ω     45.00 101.00   0.50    0.12    --  106.06 -94.00   0.00  112
 11  ω     42.00  92.00   0.50    0.12    --  106.06 -94.00  60.00  100
 12  ω     63.00  89.00   0.50    0.12    --  106.06 -94.00 -30.00   52
 13  ω     52.00  78.00   0.50    0.12    --  106.06 -94.00 -90.00   52
 14  ω     37.00 112.00   0.50    0.12    --  106.06-125.00-150.00  150
 15  ω     49.00  86.00   0.50    0.12    --  106.06 -94.00-180.00   74
 16  ω     35.00  73.00   0.50    0.12    --  106.06 -61.00-120.00   76
 17  ω     37.00  71.00   0.50    0.12    --  106.06 -61.00 -90.00   68
 18  ω     41.00  71.00   0.50    0.12    --  106.06 -61.00 -60.00   60
 19  ω     42.00  73.00   0.50    0.12    --  106.06 -61.00  60.00   62
 20  ω     19.00  68.00   0.50    0.05    --   46.00 -77.00-120.00   98
 21  ω    -22.00  43.00   0.50    0.05    --   46.00 -36.00-118.00  130
 22  ω    -20.00  13.00   0.50    0.05    --   46.00 -77.00-120.00   66
 23  ω    -24.00  44.00   0.50    0.05    --   46.00 -37.00 120.00  136
 24  ω   -108.00 -30.00   0.50    0.12    -- -102.00 110.00 -37.74  156
 25  ω    -69.00 -44.00   0.50    0.12    -- -102.00 125.00  90.00   50
 26  ω   -120.00 -38.00   0.50    0.12    -- -102.00 137.00  -2.92  164
 27  ω    -59.00 -29.00   0.50    0.12    -- -102.00 125.00-120.00   60
 28  ω   -108.00 -68.00   0.50    0.12    -- -102.00 125.00-120.00   80
 29  ω   -108.00 -60.00   0.50    0.12    -- -102.00 110.00-141.11   96
 30  ω    -69.00 -30.00   0.50    0.12    -- -102.00  61.00 -90.00   78
 31  ω    -69.00 -29.00   0.50    0.12    -- -102.00  61.00-120.00   80
 32  ω   -175.00 -87.00   0.50    0.12    -- -102.00 -36.00-118.00  176
 33  ω   -173.00-101.00   0.50    0.12    -- -102.00 -30.00-180.00  144
 34  ω   -119.00 -60.00   0.50    0.05    --  -46.00 -36.00-118.00  118
 35  ω   -174.00 -87.00   0.50    0.12    -- -102.00 -30.00 -30.00  174
 36  ω   -175.00-140.00   0.50    0.12    -- -102.00 -30.00 120.00   70
 37  ω   -128.00 -86.00   0.50    0.12    -- -102.00 -30.00 120.00   84
 38  ω    -12.00  14.00   0.50    0.05    --  -46.00  36.00  38.00   52
 39  ω   -114.00 -89.00   0.50    0.05    --  -46.00-125.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17175
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.674
_diffrn_reflns_theta_min         3.903
_exptl_absorpt_coefficient_mu    15.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0288
_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)+(0.0491P)²+0.3538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5222
_reflns_number_total             5387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02532e2.cif
_cod_data_source_block           exp_756
_cod_original_cell_volume        1338.83(2)
_cod_database_code               7708160
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O10-C22
 1.25 with sigma of 0.01
 O9-C22
 1.25 with sigma of 0.01
 C22-N8
 1.32 with sigma of 0.01
 O8-C18 \\sim O8A-C18A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.04
 N7-C17 \\sim N7A-C17A
 with sigma of 0.02
 N7-C18 \\sim N7A-C18A
 with sigma of 0.02
 N7-C19 \\sim N7A-C19A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 O8-N7 \\sim O8A-N7A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C18A) = Uanis(C17)
Uanis(C19A) = Uanis(C19)
Uanis(C18) = Uanis(C17A)
Uanis(N7A) = Uanis(N7)
Uanis(O8A) = Uanis(O8)
4. Others
 Sof(N7A)=Sof(O8A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(O8)=Sof(N7)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Fixed Sof: H22(0.5) H22A(0.5) O9(0.6) O10(0.4)
5.a Rotating group:
 O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C4(H4), C5(H5A), C9(H9), C12(H12), C13(H13), C14(H14), C18(H18),
 C22(H22), C22(H22A), C18A(H18A)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C17A(H17D,H17E,H17F),
 C19A(H19D,H19E,H19F)
5.d Idealised tetrahedral OH refined as rotating group:
 O11(H11)
;
_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
;
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 0.57825(2) 0.57569(2) 0.66514(2) 0.00841(7) Uani 1 1 d . . . . .
O11 O 0.0598(2) 0.6651(2) 0.74399(17) 0.0161(4) Uani 1 1 d . . . . .
H11 H 0.097673 0.631455 0.785315 0.024 Uiso 1 1 calc R U . . .
O2 O 0.2202(2) 0.5568(2) 0.81210(17) 0.0159(4) Uani 1 1 d . . . . .
O3 O 0.37065(19) 0.51421(19) 0.52157(16) 0.0107(4) Uani 1 1 d . . . . .
O4 O 0.4999(2) 0.34654(19) 0.59518(16) 0.0117(4) Uani 1 1 d . . . . .
O5 O 0.4344(2) 0.25187(19) 0.39669(17) 0.0129(4) Uani 1 1 d . . . . .
O6 O 0.6054(2) 0.7801(2) 0.84241(18) 0.0178(4) Uani 1 1 d . . . . .
O1 O 0.4048(2) 0.5501(2) 0.75246(17) 0.0133(4) Uani 1 1 d . . . . .
O7 O 0.8007(2) 0.7082(2) 0.72001(18) 0.0153(4) Uani 1 1 d . . . . .
H7A H 0.855655 0.662359 0.727045 0.023 Uiso 1 1 d R U . . .
H7B H 0.816474 0.770102 0.788758 0.023 Uiso 1 1 d R U . . .
N1 N 0.2404(2) 0.5566(2) 0.3461(2) 0.0110(4) Uani 1 1 d . . . . .
N2 N 0.1871(2) 0.5896(2) 0.2665(2) 0.0134(5) Uani 1 1 d . . . . .
N3 N 0.3326(2) 0.4704(2) 0.1614(2) 0.0124(5) Uani 1 1 d . . . . .
N4 N 0.2092(3) 0.5764(2) 0.0806(2) 0.0152(5) Uani 1 1 d . . . . .
N5 N 0.2843(3) 0.5166(2) 0.0098(2) 0.0141(5) Uani 1 1 d . . . . .
H5 H 0.285344 0.518766 -0.058478 0.017 Uiso 1 1 calc R U . . .
N6 N 0.6418(3) 1.0005(2) 0.9553(2) 0.0177(5) Uani 1 1 d . . . . .
C1 C 0.2891(3) 0.5655(3) 0.7408(2) 0.0124(5) Uani 1 1 d . . . . .
C2 C 0.2246(3) 0.5956(3) 0.6431(2) 0.0117(5) Uani 1 1 d . . . . .
C3 C 0.1115(3) 0.6470(3) 0.6513(2) 0.0122(5) Uani 1 1 d . . . . .
C4 C 0.0467(3) 0.6798(3) 0.5630(3) 0.0157(6) Uani 1 1 d . . . . .
H4 H -0.025572 0.720106 0.572927 0.019 Uiso 1 1 calc R U . . .
C5 C 0.0897(3) 0.6527(3) 0.4627(2) 0.0143(5) Uani 1 1 d . . . . .
H5A H 0.046165 0.673542 0.402263 0.017 Uiso 1 1 calc R U . . .
C6 C 0.1976(3) 0.5943(3) 0.4481(2) 0.0125(5) Uani 1 1 d . . . . .
C7 C 0.2704(3) 0.5669(2) 0.5385(2) 0.0099(5) Uani 1 1 d . . . . .
C8 C 0.2424(3) 0.5452(3) 0.1705(2) 0.0126(5) Uani 1 1 d . . . . .
C9 C 0.3564(3) 0.4539(3) 0.0581(2) 0.0139(5) Uani 1 1 d . . . . .
H9 H 0.415474 0.405091 0.023761 0.017 Uiso 1 1 calc R U . . .
C10 C 0.4718(3) 0.2497(3) 0.4960(2) 0.0121(5) Uani 1 1 d . . . . .
C11 C 0.4851(3) 0.1194(3) 0.4976(2) 0.0124(5) Uani 1 1 d . . . . .
C12 C 0.4205(3) 0.0003(3) 0.4005(2) 0.0150(5) Uani 1 1 d . . . . .
H12 H 0.365891 0.000494 0.332449 0.018 Uiso 1 1 calc R U . . .
C13 C 0.4356(3) -0.1185(3) 0.4025(2) 0.0153(6) Uani 1 1 d . . . . .
H13 H 0.391747 -0.199279 0.335837 0.018 Uiso 1 1 calc R U . . .
C14 C 0.5960(3) 0.8925(3) 0.8550(3) 0.0159(6) Uani 1 1 d . . . . .
H14 H 0.552478 0.901618 0.787358 0.019 Uiso 1 1 calc R U . . .
C15 C 0.6349(4) 1.1305(3) 0.9601(3) 0.0222(6) Uani 1 1 d . . . . .
H15A H 0.724771 1.183990 0.978151 0.033 Uiso 1 1 calc R U . . .
H15B H 0.592113 1.174348 1.021662 0.033 Uiso 1 1 calc R U . . .
H15C H 0.583099 1.120236 0.883562 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7127(4) 0.9954(3) 1.0624(3) 0.0245(7) Uani 1 1 d . . . . .
H16A H 0.690762 0.904697 1.054765 0.037 Uiso 1 1 calc R U . . .
H16B H 0.686403 1.053669 1.130206 0.037 Uiso 1 1 calc R U . . .
H16C H 0.808454 1.024269 1.074094 0.037 Uiso 1 1 calc R U . . .
O8 O 0.4091(3) 0.2289(3) 0.8335(2) 0.0263(6) Uani 0.910(6) 1 d D . P A 1
N7 N 0.2589(4) 0.1521(4) 0.6541(4) 0.0169(9) Uani 0.910(6) 1 d D . P A 1
C17 C 0.1898(12) 0.1831(6) 0.5624(8) 0.0245(9) Uani 0.910(6) 1 d D . P A 1
H17A H 0.094295 0.162675 0.555274 0.037 Uiso 0.910(6) 1 calc R U P A 1
H17B H 0.206940 0.130434 0.487081 0.037 Uiso 0.910(6) 1 calc R U P A 1
H17C H 0.221624 0.277100 0.582852 0.037 Uiso 0.910(6) 1 calc R U P A 1
C18 C 0.3475(4) 0.2464(6) 0.7509(5) 0.0178(10) Uani 0.910(6) 1 d D . P A 1
H18 H 0.364005 0.333596 0.756117 0.021 Uiso 0.910(6) 1 calc R U P A 1
C19 C 0.2308(10) 0.0151(6) 0.6362(9) 0.0269(17) Uani 0.910(6) 1 d D . P A 1
H19A H 0.139362 -0.012246 0.639154 0.040 Uiso 0.910(6) 1 calc R U P A 1
H19B H 0.292214 0.005547 0.698447 0.040 Uiso 0.910(6) 1 calc R U P A 1
H19C H 0.241744 -0.040509 0.559034 0.040 Uiso 0.910(6) 1 calc R U P A 1
N8 N 0.0185(3) -0.1575(3) 0.1257(2) 0.0219(5) Uani 1 1 d D . . . .
C20 C -0.0073(5) -0.2191(4) 0.2024(4) 0.0382(9) Uani 1 1 d . . . . .
H20A H -0.103248 -0.245470 0.191202 0.057 Uiso 1 1 calc R U . . .
H20B H 0.034849 -0.156576 0.284693 0.057 Uiso 1 1 calc R U . . .
H20C H 0.029064 -0.297252 0.183447 0.057 Uiso 1 1 calc R U . . .
C21 C -0.0239(4) -0.2382(4) 0.0001(3) 0.0314(8) Uani 1 1 d . . . . .
H21A H 0.003642 -0.321041 -0.017587 0.047 Uiso 1 1 calc R U . . .
H21B H 0.016606 -0.190926 -0.040637 0.047 Uiso 1 1 calc R U . . .
H21C H -0.120776 -0.257266 -0.026938 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0744(4) -0.0310(3) 0.1684(3) 0.0300(8) Uani 1 1 d D . . . .
H22 H 0.080746 0.000263 0.109643 0.036 Uiso 0.5 1 calc R U P B 1
H22A H 0.099367 0.012149 0.252202 0.036 Uiso 0.5 1 calc R U P C 2
O9 O 0.1183(5) 0.0514(4) 0.2663(3) 0.0314(9) Uani 0.6 1 d D . P D 1
O10 O 0.0989(6) 0.0377(5) 0.1237(5) 0.0242(12) Uani 0.4 1 d D . P D 2
N7A N 0.281(5) 0.141(5) 0.643(4) 0.0169(9) Uani 0.090(6) 1 d D . P A 2
O8A O 0.118(3) 0.101(3) 0.476(2) 0.0263(6) Uani 0.090(6) 1 d D . P A 2
C18A C 0.200(13) 0.176(5) 0.572(8) 0.0245(9) Uani 0.090(6) 1 d D . P A 2
H18A H 0.206364 0.267887 0.596598 0.029 Uiso 0.090(6) 1 calc R U P A 2
C17A C 0.374(6) 0.238(7) 0.753(5) 0.0178(10) Uani 0.090(6) 1 d D . P A 2
H17D H 0.448388 0.283689 0.735255 0.027 Uiso 0.090(6) 1 calc R U P A 2
H17E H 0.407258 0.194103 0.800832 0.027 Uiso 0.090(6) 1 calc R U P A 2
H17F H 0.328578 0.302947 0.796375 0.027 Uiso 0.090(6) 1 calc R U P A 2
C19A C 0.246(13) 0.007(6) 0.633(10) 0.0269(17) Uani 0.090(6) 1 d D . P A 2
H19D H 0.186267 -0.050872 0.555150 0.040 Uiso 0.090(6) 1 calc R U P A 2
H19E H 0.202112 0.006038 0.694437 0.040 Uiso 0.090(6) 1 calc R U P A 2
H19F H 0.326959 -0.024858 0.643164 0.040 Uiso 0.090(6) 1 calc R U P A 2
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'
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'
O O 0.0492 0.0322 '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
O3 Dy1 Dy1 37.62(5) 2_666 2_666 ?
O3 Dy1 Dy1 37.59(4) . 2_666 ?
O3 Dy1 O3 75.22(7) 2_666 . ?
O3 Dy1 O6 113.31(7) . . ?
O3 Dy1 O6 144.39(7) 2_666 . ?
O3 Dy1 O7 80.93(7) 2_666 . ?
O3 Dy1 O7 140.24(7) . . ?
O3 Dy1 N1 126.63(7) . 2_666 ?
O3 Dy1 N1 64.00(7) 2_666 2_666 ?
O3 Dy1 N3 136.91(7) . 2_666 ?
O3 Dy1 N3 124.80(7) 2_666 2_666 ?
O4 Dy1 Dy1 70.26(5) . 2_666 ?
O4 Dy1 O3 73.41(7) . . ?
O4 Dy1 O3 75.55(7) . 2_666 ?
O4 Dy1 O5 140.57(6) . 2_666 ?
O4 Dy1 O6 139.80(7) . . ?
O4 Dy1 O7 130.25(7) . . ?
O4 Dy1 N1 64.48(7) . 2_666 ?
O4 Dy1 N3 76.02(7) . 2_666 ?
O5 Dy1 Dy1 71.05(5) 2_666 2_666 ?
O5 Dy1 O3 71.48(7) 2_666 . ?
O5 Dy1 O3 78.66(7) 2_666 2_666 ?
O5 Dy1 O6 72.41(7) 2_666 . ?
O5 Dy1 O7 72.96(7) 2_666 . ?
O5 Dy1 N1 127.29(7) 2_666 2_666 ?
O5 Dy1 N3 143.33(7) 2_666 2_666 ?
O6 Dy1 Dy1 139.72(5) . 2_666 ?
O6 Dy1 N1 119.95(7) . 2_666 ?
O6 Dy1 N3 73.92(7) . 2_666 ?
O1 Dy1 Dy1 106.18(5) . 2_666 ?
O1 Dy1 O3 70.95(7) . . ?
O1 Dy1 O3 140.21(7) . 2_666 ?
O1 Dy1 O4 75.22(7) . . ?
O1 Dy1 O5 108.93(7) . 2_666 ?
O1 Dy1 O6 70.66(7) . . ?
O1 Dy1 O7 138.87(7) . . ?
O1 Dy1 N1 123.66(7) . 2_666 ?
O1 Dy1 N3 72.39(7) . 2_666 ?
O7 Dy1 Dy1 112.70(5) . 2_666 ?
O7 Dy1 O6 71.18(7) . . ?
O7 Dy1 N1 65.84(7) . 2_666 ?
O7 Dy1 N3 82.85(7) . 2_666 ?
N1 Dy1 Dy1 95.75(5) 2_666 2_666 ?
N3 Dy1 Dy1 145.20(5) 2_666 2_666 ?
N3 Dy1 N1 61.18(7) 2_666 2_666 ?
C3 O11 H11 109.5 . . ?
Dy1 O3 Dy1 104.78(7) 2_666 . ?
C7 O3 Dy1 125.53(16) . . ?
C7 O3 Dy1 124.03(16) . 2_666 ?
C10 O4 Dy1 134.95(17) . . ?
C10 O5 Dy1 133.74(18) . 2_666 ?
C14 O6 Dy1 131.90(18) . . ?
C1 O1 Dy1 136.35(17) . . ?
Dy1 O7 H7A 109.4 . . ?
Dy1 O7 H7B 109.4 . . ?
H7A O7 H7B 104.5 . . ?
N2 N1 Dy1 126.23(18) . 2_666 ?
N2 N1 C6 117.2(2) . . ?
C6 N1 Dy1 116.57(17) . 2_666 ?
N1 N2 C8 109.8(2) . . ?
C8 N3 Dy1 118.24(17) . 2_666 ?
C9 N3 Dy1 138.41(19) . 2_666 ?
C9 N3 C8 102.9(2) . . ?
C8 N4 N5 101.6(2) . . ?
N4 N5 H5 124.6 . . ?
C9 N5 N4 110.8(2) . . ?
C9 N5 H5 124.6 . . ?
C14 N6 C15 121.4(3) . . ?
C14 N6 C16 120.8(3) . . ?
C16 N6 C15 117.6(3) . . ?
O2 C1 C2 116.6(2) . . ?
O1 C1 O2 122.0(2) . . ?
O1 C1 C2 121.4(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 C7 119.4(2) . . ?
C7 C2 C1 121.5(2) . . ?
O11 C3 C2 120.8(2) . . ?
O11 C3 C4 117.2(2) . . ?
C2 C3 C4 122.0(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5A 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5A 119.6 . . ?
N1 C6 C5 123.7(2) . . ?
N1 C6 C7 114.5(2) . . ?
C5 C6 C7 121.8(2) . . ?
O3 C7 C2 123.4(2) . . ?
O3 C7 C6 119.7(2) . . ?
C6 C7 C2 116.9(2) . . ?
N3 C8 N2 124.4(2) . . ?
N4 C8 N2 120.5(3) . . ?
N4 C8 N3 115.1(2) . . ?
N3 C9 N5 109.5(3) . . ?
N3 C9 H9 125.2 . . ?
N5 C9 H9 125.2 . . ?
O4 C10 O5 126.2(3) . . ?
O4 C10 C11 116.0(2) . . ?
O5 C10 C11 117.8(2) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 C13 119.6(3) . 2_656 ?
C13 C11 C10 119.3(3) 2_656 . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C13 H13 120.0 2_656 . ?
C12 C13 C11 120.1(3) . 2_656 ?
C12 C13 H13 120.0 . . ?
O6 C14 N6 125.2(3) . . ?
O6 C14 H14 117.4 . . ?
N6 C14 H14 117.4 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N7 C19 117.6(4) . . ?
C18 N7 C17 121.0(4) . . ?
C18 N7 C19 121.4(4) . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 N7 125.2(5) . . ?
O8 C18 H18 117.4 . . ?
N7 C18 H18 117.4 . . ?
N7 C19 H19A 109.5 . . ?
N7 C19 H19B 109.5 . . ?
N7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 N8 C21 117.9(3) . . ?
C22 N8 C20 121.1(3) . . ?
C22 N8 C21 121.0(3) . . ?
N8 C20 H20A 109.5 . . ?
N8 C20 H20B 109.5 . . ?
N8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 H22 113.9 . . ?
N8 C22 H22A 113.8 . . ?
O9 C22 N8 132.1(4) . . ?
O9 C22 H22 113.9 . . ?
O10 C22 N8 132.3(4) . . ?
O10 C22 H22A 113.8 . . ?
C18A N7A C17A 122(3) . . ?
C18A N7A C19A 118(3) . . ?
C17A N7A C19A 116(3) . . ?
N7A C18A H18A 116.5 . . ?
O8A C18A N7A 127(4) . . ?
O8A C18A H18A 116.5 . . ?
N7A C17A H17D 109.5 . . ?
N7A C17A H17E 109.5 . . ?
N7A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N7A C19A H19D 109.5 . . ?
N7A C19A H19E 109.5 . . ?
N7A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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 Dy1 3.7944(3) 2_666 ?
Dy1 O3 2.3958(19) . ?
Dy1 O3 2.3939(18) 2_666 ?
Dy1 O4 2.3480(19) . ?
Dy1 O5 2.3817(19) 2_666 ?
Dy1 O6 2.463(2) . ?
Dy1 O1 2.344(2) . ?
Dy1 O7 2.406(2) . ?
Dy1 N1 2.596(2) 2_666 ?
Dy1 N3 2.513(2) 2_666 ?
O11 H11 0.8400 . ?
O11 C3 1.345(3) . ?
O2 C1 1.283(3) . ?
O3 C7 1.303(3) . ?
O4 C10 1.258(3) . ?
O5 C10 1.264(3) . ?
O6 C14 1.241(4) . ?
O1 C1 1.251(4) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8506 . ?
N1 N2 1.277(3) . ?
N1 C6 1.383(4) . ?
N2 C8 1.399(4) . ?
N3 C8 1.359(4) . ?
N3 C9 1.329(4) . ?
N4 N5 1.360(4) . ?
N4 C8 1.326(4) . ?
N5 H5 0.8800 . ?
N5 C9 1.338(4) . ?
N6 C14 1.324(4) . ?
N6 C15 1.463(4) . ?
N6 C16 1.457(4) . ?
C1 C2 1.488(4) . ?
C2 C3 1.409(4) . ?
C2 C7 1.434(4) . ?
C3 C4 1.410(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.408(4) . ?
C6 C7 1.428(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.511(4) . ?
C11 C12 1.394(4) . ?
C11 C13 1.394(4) 2_656 ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O8 C18 1.234(6) . ?
N7 C17 1.450(6) . ?
N7 C18 1.341(5) . ?
N7 C19 1.453(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N8 C20 1.440(5) . ?
N8 C21 1.442(4) . ?
N8 C22 1.313(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 H22A 0.9500 . ?
C22 O9 1.184(5) . ?
C22 O10 1.152(6) . ?
N7A C18A 1.35(2) . ?
N7A C17A 1.45(2) . ?
N7A C19A 1.461(19) . ?
O8A C18A 1.24(2) . ?
C18A H18A 0.9500 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 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 O3 C7 C2 -43.9(3) . . . . ?
Dy1 O3 C7 C2 166.75(19) 2_666 . . . ?
Dy1 O3 C7 C6 -10.9(3) 2_666 . . . ?
Dy1 O3 C7 C6 138.4(2) . . . . ?
Dy1 O4 C10 O5 -27.0(5) . . . . ?
Dy1 O4 C10 C11 152.80(19) . . . . ?
Dy1 O5 C10 O4 9.2(5) 2_666 . . . ?
Dy1 O5 C10 C11 -170.67(18) 2_666 . . . ?
Dy1 O6 C14 N6 -163.8(2) . . . . ?
Dy1 O1 C1 O2 -172.17(19) . . . . ?
Dy1 O1 C1 C2 7.6(4) . . . . ?
Dy1 N1 N2 C8 -0.8(3) 2_666 . . . ?
Dy1 N1 C6 C5 -172.3(2) 2_666 . . . ?
Dy1 N1 C6 C7 6.5(3) 2_666 . . . ?
Dy1 N3 C8 N2 -5.5(4) 2_666 . . . ?
Dy1 N3 C8 N4 173.74(19) 2_666 . . . ?
Dy1 N3 C9 N5 -171.6(2) 2_666 . . . ?
O11 C3 C4 C5 -174.7(3) . . . . ?
O2 C1 C2 C3 16.9(4) . . . . ?
O2 C1 C2 C7 -159.7(3) . . . . ?
O4 C10 C11 C12 160.2(3) . . . . ?
O4 C10 C11 C13 -20.5(4) . . . 2_656 ?
O5 C10 C11 C12 -19.9(4) . . . . ?
O5 C10 C11 C13 159.3(3) . . . 2_656 ?
O1 C1 C2 C3 -162.9(3) . . . . ?
O1 C1 C2 C7 20.6(4) . . . . ?
N1 N2 C8 N3 4.1(4) . . . . ?
N1 N2 C8 N4 -175.1(3) . . . . ?
N1 C6 C7 O3 2.0(4) . . . . ?
N1 C6 C7 C2 -175.8(2) . . . . ?
N2 N1 C6 C5 7.5(4) . . . . ?
N2 N1 C6 C7 -173.7(2) . . . . ?
N4 N5 C9 N3 -0.4(3) . . . . ?
N5 N4 C8 N2 179.3(3) . . . . ?
N5 N4 C8 N3 0.0(3) . . . . ?
C1 C2 C3 O11 -2.0(4) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C1 C2 C7 O3 -0.5(4) . . . . ?
C1 C2 C7 C6 177.2(2) . . . . ?
C2 C3 C4 C5 4.4(4) . . . . ?
C3 C2 C7 O3 -177.1(2) . . . . ?
C3 C2 C7 C6 0.7(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 N1 175.7(3) . . . . ?
C4 C5 C6 C7 -3.1(4) . . . . ?
C5 C6 C7 O3 -179.2(3) . . . . ?
C5 C6 C7 C2 3.0(4) . . . . ?
C6 N1 N2 C8 179.4(2) . . . . ?
C7 C2 C3 O11 174.6(2) . . . . ?
C7 C2 C3 C4 -4.4(4) . . . . ?
C8 N3 C9 N5 0.4(3) . . . . ?
C8 N4 N5 C9 0.2(3) . . . . ?
C9 N3 C8 N2 -179.5(3) . . . . ?
C9 N3 C8 N4 -0.3(3) . . . . ?
C10 C11 C12 C13 178.9(3) . . . . ?
C11 C12 C13 C11 0.4(5) . . . 2_656 ?
C13 C11 C12 C13 -0.4(5) 2_656 . . . ?
C15 N6 C14 O6 175.5(3) . . . . ?
C16 N6 C14 O6 1.5(5) . . . . ?
C17 N7 C18 O8 179.0(9) . . . . ?
C19 N7 C18 O8 -2.3(8) . . . . ?
C20 N8 C22 O9 4.3(7) . . . . ?
C20 N8 C22 O10 -176.7(6) . . . . ?
C21 N8 C22 O9 -178.2(5) . . . . ?
C21 N8 C22 O10 0.8(8) . . . . ?
C17A N7A C18A O8A -180(13) . . . . ?
C19A N7A C18A O8A -21(22) . . . . ?
