#------------------------------------------------------------------------------
#$Date: 2026-06-04 18:02:04 +0100 (Thu, 04 Jun 2026) $
#$Revision: 306217 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721094.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_7721094
loop_
_publ_author_name
'Panja, Anangamohan'
'Jana, Narayan Ch'
'Aravena, Daniel'
'Jagličić, Zvonko'
_publ_section_title
;
Tuning magnetic exchange and relaxation dynamics in dinuclear Dy(III)
single-molecule magnets via co-ligand modulation on a
hydrazone-based Schiff base platform.
;
_journal_issue 18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first 7329
_journal_page_last 7341
_journal_paper_doi 10.1039/d6dt00433d
_journal_volume 55
_journal_year 2026
_chemical_formula_moiety 'C46 H46 Dy2 N8 O18, 2(C H4 O)'
_chemical_formula_sum 'C48 H54 Dy2 N8 O20'
_chemical_formula_weight 1387.99
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_date 2026-03-23
_audit_creation_method
;
Olex2 1.5
(compiled 2026.03.20 svn.r2bc28608 for OlexSys, GUI svn.r7524)
;
_audit_update_record
;
2026-03-23 deposited with the CCDC. 2026-04-20 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 94.6700(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.77060(10)
_cell_length_b 24.2648(3)
_cell_length_c 11.30730(10)
_cell_measurement_reflns_used 12609
_cell_measurement_temperature 212(7)
_cell_measurement_theta_max 72.0900
_cell_measurement_theta_min 4.3080
_cell_volume 2671.85(5)
_computing_cell_refinement 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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 'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature 212.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type 'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -63.00 -16.00 0.50 0.11 -- 0.00 145.00-161.00 94
2 \w 97.00 159.00 0.50 0.57 -- 95.54 126.00 30.00 124
3 \w 32.00 113.00 0.50 0.57 -- 95.54-126.00 -46.00 162
4 \w 86.00 158.00 0.50 0.57 -- 95.54 145.00-161.00 144
5 \w 37.00 127.00 0.50 0.57 -- 95.54-145.00 145.00 180
6 \w -23.00 42.00 0.50 0.11 -- 0.00 77.00 60.00 130
7 \w -66.00 3.00 0.50 0.11 -- 0.00 -37.00-120.00 138
8 \w -23.00 42.00 0.50 0.11 -- 0.00 77.00-180.00 130
9 \w 31.00 100.00 0.50 0.57 -- 95.54 -45.00 -30.00 138
10 \w 31.00 100.00 0.50 0.57 -- 95.54 -45.00 -90.00 138
11 \w 33.00 113.00 0.50 0.57 -- 95.54-125.00-180.00 160
12 \w 103.00 160.00 0.50 0.57 -- 95.54 77.00 30.00 114
13 \w 83.00 158.00 0.50 0.57 -- 95.54 61.00 -60.00 150
14 \w 33.00 109.00 0.50 0.57 -- 95.54 -61.00 -90.00 152
15 \w 27.00 99.00 0.50 0.57 -- 95.54 -30.00 -30.00 144
16 \w 27.00 99.00 0.50 0.57 -- 95.54 -30.00 120.00 144
17 \w 27.00 107.00 0.50 0.57 -- 95.54 -94.00 -30.00 160
18 \w 103.00 160.00 0.50 0.57 -- 95.54 77.00 -60.00 114
19 \w -66.00 -14.00 0.50 0.11 -- 0.00 -37.00 0.00 104
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0432
_diffrn_reflns_av_unetI/netI 0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 29
_diffrn_reflns_limit_k_min -29
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 22539
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 72.535
_diffrn_reflns_theta_min 3.643
_exptl_absorpt_coefficient_mu 15.511
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.37347
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 1.725
_exptl_crystal_description block
_exptl_crystal_F_000 1380
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.611
_refine_diff_density_min -0.743
_refine_diff_density_rms 0.073
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.054
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 391
_refine_ls_number_reflns 5161
_refine_ls_number_restraints 47
_refine_ls_restrained_S_all 1.055
_refine_ls_R_factor_all 0.0314
_refine_ls_R_factor_gt 0.0280
_refine_ls_shift/su_max 0.005
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+1.1700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0695
_refine_ls_wR_factor_ref 0.0712
_reflns_Friedel_coverage 0.000
_reflns_number_gt 4693
_reflns_number_total 5161
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d6dt00433d2.cif
_cod_data_source_block complex-4_njap-269
_cod_database_code 7721094
_shelx_shelxl_version_number 2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max 0.306
_shelx_estimated_absorpt_t_min 0.147
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(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
O7-H7A = O7-H7B
0.86 with sigma of 0.02
H7A-H7B
1.36 with sigma of 0.04
Dy1-H7A \\sim Dy1-H7B
with sigma of 0.02
O8B-O9B \\sim O8A-O9A
with sigma of 0.004
N4-O8B \\sim N4-O8A \\sim N4-O9A \\sim N4-O9B
with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O9B) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O8B) \\sim Ueq, Uanis(O8A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23A) \\sim Ueq, Uanis(C23B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
Fixed Sof: H6B(0.15) H6A(0.85) O8B(0.5) O8A(0.5) O9A(0.5) O9B(0.5) C23B(0.15)
H23A(0.15) H23B(0.15) H23C(0.15) C23A(0.85) H23D(0.85) H23E(0.85) H23F(0.85)
5.a Aromatic/amide H refined with riding coordinates:
C9(H9), C5(H5), C21(H21), C20(H20), C15(H15), C22(H22), C18(H18), C14(H14),
C13(H13), C12(H12), C3(H3)
5.b Tetrahedral OH refined with riding coordinates:
O6(H6B), O6(H6A)
5.c Idealised Me refined as rotating group:
C7(H7C,H7D,H7E), C8(H8A,H8B,H8C), C24(H24A,H24B,H24C), C23B(H23A,H23B,H23C),
C23A(H23D,H23E,H23F)
5.d Idealised tetrahedral OH refined as rotating group:
O10(H10)
;
_shelx_res_file
;
TITL njap-269_rt_r_a.res in P2(1)/n
complex-4_njap-269.res
created by SHELXL-2018/3 at 18:24:17 on 23-Mar-2026
REM Old TITL NJAP-269_RT_R in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.096, Rweak 0.004, Alpha 0.063, Orientation as input
REM Formula found by SHELXT: C27 N3 O8 Dy
CELL 1.54184 9.7706 24.2648 11.3073 90 94.67 90
ZERR 2 0.0001 0.0003 0.0001 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Dy N O
UNIT 96 108 4 16 40
DFIX 0.86 O7 H7a O7 H7b
DANG 1.36 H7a H7b
SADI Dy1 H7a Dy1 H7b
ISOR 0.01 0.02 O9B O9A O8B O8A
SADI 0.004 O8B O9B O8A O9A
SADI 0.002 N4 O8B N4 O8A N4 O9A N4 O9B
ISOR 0.01 0.02 C23A C23B
L.S. 40
PLAN 2
SIZE 0.1 0.2 0.2
TEMP -61
CONF
FREE Dy1 C16
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT 0 1 1
OMIT 1 11 9
OMIT 2 1 11
OMIT 6 7 11
REM
REM
REM
WGHT 0.038100 1.170000
FVAR 0.07914
DY1 3 0.873501 0.556230 0.534472 11.00000 0.01754 0.02924 =
0.02807 -0.00155 0.00008 0.00324
O3 5 0.697266 0.602486 0.604838 11.00000 0.01750 0.04119 =
0.04111 -0.00984 0.00112 0.00316
O1 5 0.914485 0.488129 0.398666 11.00000 0.02180 0.03389 =
0.02354 -0.00389 -0.00085 0.00614
O4 5 0.837304 0.616312 0.365598 11.00000 0.02718 0.05011 =
0.04241 0.01408 -0.00014 -0.00232
O2 5 1.069575 0.451101 0.241099 11.00000 0.02450 0.05443 =
0.03064 -0.00680 0.00296 0.00831
N2 4 0.530006 0.565295 0.473017 11.00000 0.01676 0.03207 =
0.03765 -0.00133 0.00334 0.00267
O5 5 1.056102 0.595870 0.389975 11.00000 0.03588 0.04492 =
0.04400 0.00582 -0.00253 0.01043
O6 5 0.970462 0.640969 0.606987 11.00000 0.02118 0.03758 =
0.06319 -0.01284 -0.00025 0.00064
PART 2
AFIX 83
H6B 2 1.055411 0.640633 0.607024 10.15000 -1.50000
AFIX 83
PART 1
H6A 2 1.055265 0.643637 0.617577 10.85000 -1.50000
AFIX 0
PART 0
N1 4 0.643851 0.540020 0.425359 11.00000 0.01918 0.03167 =
0.02994 0.00058 0.00264 0.00208
O7 5 0.747565 0.480239 0.625712 11.00000 0.03042 0.03385 =
0.03829 0.00202 0.00061 0.00038
H7A 2 0.793751 0.449657 0.631909 11.00000 -1.50000
H7B 2 0.675111 0.468925 0.590023 11.00000 -1.50000
C9 1 0.614605 0.513657 0.328895 11.00000 0.02013 0.03732 =
0.03518 -0.00066 -0.00173 0.00161
AFIX 43
H9 2 0.521290 0.511503 0.301571 11.00000 -1.20000
AFIX 0
C16 1 0.958397 0.619775 0.333047 11.00000 0.02984 0.03282 =
0.03678 -0.00090 -0.00188 0.00125
C6 1 0.711787 0.486670 0.257330 11.00000 0.02597 0.03611 =
0.02838 -0.00069 -0.00225 0.00515
C17 1 0.980100 0.653213 0.225878 11.00000 0.03148 0.03395 =
0.03812 -0.00201 0.00392 -0.00199
C10 1 0.572717 0.596785 0.562641 11.00000 0.01885 0.02955 =
0.03665 0.00377 0.00249 0.00171
C1 1 0.852598 0.478027 0.290894 11.00000 0.02642 0.02834 =
0.02329 -0.00004 -0.00087 0.00168
C2 1 0.931781 0.455608 0.203331 11.00000 0.02946 0.03613 =
0.03099 -0.00300 0.00051 0.00485
O10 5 0.618449 0.692798 0.337361 11.00000 0.05591 0.05854 =
0.08036 -0.01139 0.00393 0.01261
AFIX 147
H10 2 0.686689 0.672362 0.345468 11.00000 -1.50000
AFIX 0
C19 1 0.891198 0.699665 0.051514 11.00000 0.05634 0.04910 =
0.03407 0.00422 -0.00176 0.00500
N3 4 0.238092 0.658531 0.640809 11.00000 0.02361 0.05285 =
0.07150 -0.02184 0.00374 0.00636
C11 1 0.469148 0.629659 0.622593 11.00000 0.02059 0.03213 =
0.03699 0.00006 0.00386 0.00097
C4 1 0.734718 0.445297 0.062786 11.00000 0.04504 0.06037 =
0.03515 -0.01401 -0.00947 0.01097
C5 1 0.656901 0.469318 0.145165 11.00000 0.03111 0.05108 =
0.03939 -0.00660 -0.01024 0.00963
AFIX 43
H5 2 0.562450 0.474294 0.125100 11.00000 -1.20000
AFIX 0
C21 1 1.128973 0.704051 0.106821 11.00000 0.05464 0.05945 =
0.06736 0.01375 0.01683 -0.01312
AFIX 43
H21 2 1.217607 0.716307 0.093247 11.00000 -1.20000
AFIX 0
C20 1 1.019423 0.718703 0.028998 11.00000 0.07773 0.04979 =
0.04956 0.01467 0.01973 -0.00357
AFIX 43
H20 2 1.031629 0.740969 -0.037356 11.00000 -1.20000
AFIX 0
C15 1 0.510912 0.660789 0.720392 11.00000 0.02302 0.05169 =
0.04990 -0.01196 -0.00224 0.00400
AFIX 43
H15 2 0.604033 0.661471 0.748782 11.00000 -1.20000
AFIX 0
C22 1 1.110600 0.671662 0.204393 11.00000 0.03414 0.04814 =
0.05488 0.00586 0.00365 -0.00413
AFIX 43
H22 2 1.186562 0.661994 0.256649 11.00000 -1.20000
AFIX 0
C18 1 0.868601 0.667518 0.148200 11.00000 0.03512 0.05220 =
0.03477 0.00238 0.00140 0.00020
AFIX 43
H18 2 0.779621 0.655520 0.161321 11.00000 -1.20000
AFIX 0
C7 1 1.160858 0.434828 0.154892 11.00000 0.03828 0.09740 =
0.03796 -0.00820 0.00935 0.01912
AFIX 137
H7C 2 1.254926 0.437369 0.189188 11.00000 -1.50000
H7D 2 1.148468 0.458940 0.086434 11.00000 -1.50000
H7E 2 1.141125 0.397133 0.130552 11.00000 -1.50000
AFIX 0
C8 1 0.670667 0.425583 -0.055601 11.00000 0.06505 0.10644 =
0.05116 -0.03938 -0.02418 0.02671
AFIX 137
H8A 2 0.669034 0.385616 -0.056675 11.00000 -1.50000
H8B 2 0.724201 0.438905 -0.118289 11.00000 -1.50000
H8C 2 0.577584 0.439554 -0.067957 11.00000 -1.50000
AFIX 0
C14 1 0.415850 0.691121 0.777041 11.00000 0.03796 0.06046 =
0.05548 -0.02561 0.00041 0.00523
AFIX 43
H14 2 0.443850 0.713359 0.842667 11.00000 -1.20000
AFIX 0
C24 1 0.514851 0.666802 0.266587 11.00000 0.05195 0.06494 =
0.07344 0.00970 -0.00385 0.00324
AFIX 137
H24A 2 0.529147 0.672777 0.183670 11.00000 -1.50000
H24B 2 0.426577 0.681897 0.283402 11.00000 -1.50000
H24C 2 0.516513 0.627586 0.283287 11.00000 -1.50000
AFIX 0
C13 1 0.280934 0.688264 0.736222 11.00000 0.02989 0.05578 =
0.06253 -0.02388 0.00740 0.00924
AFIX 43
H13 2 0.215891 0.707837 0.776466 11.00000 -1.20000
AFIX 0
C12 1 0.330621 0.630041 0.585394 11.00000 0.02022 0.04652 =
0.05854 -0.01889 0.00065 0.00230
AFIX 43
H12 2 0.300386 0.609297 0.518066 11.00000 -1.20000
AFIX 0
C3 1 0.875777 0.439534 0.093732 11.00000 0.04346 0.05600 =
0.02963 -0.01102 -0.00376 0.01418
AFIX 43
H3 2 0.932551 0.424490 0.038751 11.00000 -1.20000
AFIX 0
PART 2
O8B 5 0.666264 0.688534 -0.017898 10.50000 0.07005 0.12760 =
0.05891 0.00959 -0.02918 0.02135
PART 1
O8A 5 0.655885 0.710050 0.004453 10.50000 0.06399 0.11004 =
0.06796 0.01077 -0.01380 0.02189
O9A 5 0.796298 0.734025 -0.125719 10.50000 0.10473 0.10694 =
0.04537 0.02947 -0.01005 0.00769
PART 2
O9B 5 0.783262 0.750741 -0.104349 10.50000 0.15645 0.10241 =
0.06183 0.03675 0.00826 0.05382
PART 0
N4 4 0.771525 0.714918 -0.029250 11.00000 0.08035 0.08844 =
0.04184 0.01314 -0.00997 0.01380
PART 2
C23B 1 0.929857 0.683543 0.684900 10.15000 0.05378 0.05962 =
0.05752 -0.01654 0.00394 -0.00314
AFIX 137
H23A 2 0.976171 0.678227 0.763245 10.15000 -1.50000
H23B 2 0.831290 0.681994 0.689885 10.15000 -1.50000
H23C 2 0.954651 0.719198 0.654257 10.15000 -1.50000
AFIX 0
PART 1
C23A 1 0.912172 0.693537 0.602753 10.85000 0.03717 0.03422 =
0.11125 -0.00952 -0.00003 0.00176
AFIX 137
H23D 2 0.812972 0.690408 0.599666 10.85000 -1.50000
H23E 2 0.937954 0.712688 0.532613 10.85000 -1.50000
H23F 2 0.945091 0.714039 0.673037 10.85000 -1.50000
AFIX 0
HKLF 4
REM njap-269_rt_r_a.res in P2(1)/n
REM wR2 = 0.0712, GooF = S = 1.054, Restrained GooF = 1.055 for all data
REM R1 = 0.0280 for 4693 Fo > 4sig(Fo) and 0.0314 for all 5161 data
REM 391 parameters refined using 47 restraints
END
WGHT 0.0381 1.1699
REM Highest difference peak 0.611, deepest hole -0.743, 1-sigma level 0.073
Q1 1 1.0934 0.4428 0.3508 11.00000 0.05 0.61
Q2 1 0.8398 0.5563 0.4229 11.00000 0.05 0.61
;
_shelx_res_checksum 12678
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Dy1 Dy 0.87350(2) 0.55623(2) 0.53447(2) 0.02504(7) Uani 1 1 d D . . . .
O3 O 0.69727(19) 0.60249(9) 0.60484(19) 0.0333(5) Uani 1 1 d . . . . .
O1 O 0.91448(18) 0.48813(8) 0.39867(16) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.8373(2) 0.61631(10) 0.3656(2) 0.0401(5) Uani 1 1 d . . . . .
O2 O 1.0696(2) 0.45110(9) 0.24110(19) 0.0365(5) Uani 1 1 d . . . . .
N2 N 0.5300(2) 0.56530(10) 0.4730(2) 0.0288(5) Uani 1 1 d . . . . .
O5 O 1.0561(2) 0.59587(10) 0.3900(2) 0.0419(5) Uani 1 1 d . . . . .
O6 O 0.9705(2) 0.64097(9) 0.6070(2) 0.0409(5) Uani 1 1 d . . . . .
H6B H 1.055411 0.640633 0.607024 0.061 Uiso 0.15 1 calc R U P A 2
H6A H 1.055265 0.643637 0.617577 0.061 Uiso 0.85 1 calc R U P B 1
N1 N 0.6439(2) 0.54002(10) 0.4254(2) 0.0269(5) Uani 1 1 d . . . . .
O7 O 0.7476(2) 0.48024(9) 0.62571(19) 0.0343(5) Uani 1 1 d D . . . .
H7A H 0.794(3) 0.4497(9) 0.632(4) 0.051 Uiso 1 1 d D U . . .
H7B H 0.675(2) 0.4689(14) 0.590(3) 0.051 Uiso 1 1 d D U . . .
C9 C 0.6146(3) 0.51366(13) 0.3289(3) 0.0311(6) Uani 1 1 d . . . . .
H9 H 0.521290 0.511503 0.301571 0.037 Uiso 1 1 calc R U . . .
C16 C 0.9584(3) 0.61977(13) 0.3330(3) 0.0334(6) Uani 1 1 d . . . . .
C6 C 0.7118(3) 0.48667(13) 0.2573(3) 0.0304(6) Uani 1 1 d . . . . .
C17 C 0.9801(3) 0.65321(13) 0.2259(3) 0.0345(7) Uani 1 1 d . . . . .
C10 C 0.5727(3) 0.59678(12) 0.5626(3) 0.0283(6) Uani 1 1 d . . . . .
C1 C 0.8526(3) 0.47803(12) 0.2909(2) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.9318(3) 0.45561(13) 0.2033(3) 0.0323(6) Uani 1 1 d . . . . .
O10 O 0.6184(3) 0.69280(13) 0.3374(3) 0.0650(8) Uani 1 1 d . . . . .
H10 H 0.686689 0.672362 0.345468 0.098 Uiso 1 1 calc R U . . .
C19 C 0.8912(4) 0.69967(16) 0.0515(3) 0.0468(8) Uani 1 1 d . . . . .
N3 N 0.2381(3) 0.65853(13) 0.6408(3) 0.0493(8) Uani 1 1 d . . . . .
C11 C 0.4691(3) 0.62966(12) 0.6226(3) 0.0298(6) Uani 1 1 d . . . . .
C4 C 0.7347(4) 0.44530(16) 0.0628(3) 0.0475(9) Uani 1 1 d . . . . .
C5 C 0.6569(3) 0.46932(15) 0.1452(3) 0.0412(7) Uani 1 1 d . . . . .
H5 H 0.562450 0.474294 0.125100 0.049 Uiso 1 1 calc R U . . .
C21 C 1.1290(5) 0.70405(18) 0.1068(4) 0.0598(11) Uani 1 1 d . . . . .
H21 H 1.217607 0.716307 0.093247 0.072 Uiso 1 1 calc R U . . .
C20 C 1.0194(5) 0.71870(17) 0.0290(4) 0.0582(10) Uani 1 1 d . . . . .
H20 H 1.031629 0.740969 -0.037356 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5109(3) 0.66079(15) 0.7204(3) 0.0418(8) Uani 1 1 d . . . . .
H15 H 0.604033 0.661471 0.748782 0.050 Uiso 1 1 calc R U . . .
C22 C 1.1106(4) 0.67166(16) 0.2044(3) 0.0457(8) Uani 1 1 d . . . . .
H22 H 1.186562 0.661994 0.256649 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8686(3) 0.66752(15) 0.1482(3) 0.0408(7) Uani 1 1 d . . . . .
H18 H 0.779621 0.655520 0.161321 0.049 Uiso 1 1 calc R U . . .
C7 C 1.1609(4) 0.4348(2) 0.1549(3) 0.0575(11) Uani 1 1 d . . . . .
H7C H 1.254926 0.437369 0.189188 0.086 Uiso 1 1 calc R U . . .
H7D H 1.148468 0.458940 0.086434 0.086 Uiso 1 1 calc R U . . .
H7E H 1.141125 0.397133 0.130552 0.086 Uiso 1 1 calc R U . . .
C8 C 0.6707(5) 0.4256(3) -0.0556(4) 0.0758(15) Uani 1 1 d . . . . .
H8A H 0.669034 0.385616 -0.056675 0.114 Uiso 1 1 calc R U . . .
H8B H 0.724201 0.438905 -0.118289 0.114 Uiso 1 1 calc R U . . .
H8C H 0.577584 0.439554 -0.067957 0.114 Uiso 1 1 calc R U . . .
C14 C 0.4158(4) 0.69112(17) 0.7770(4) 0.0515(9) Uani 1 1 d . . . . .
H14 H 0.443850 0.713359 0.842667 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5149(4) 0.6668(2) 0.2666(4) 0.0639(11) Uani 1 1 d . . . . .
H24A H 0.529147 0.672777 0.183670 0.096 Uiso 1 1 calc R U . . .
H24B H 0.426577 0.681897 0.283402 0.096 Uiso 1 1 calc R U . . .
H24C H 0.516513 0.627586 0.283287 0.096 Uiso 1 1 calc R U . . .
C13 C 0.2809(3) 0.68826(16) 0.7362(3) 0.0492(9) Uani 1 1 d . . . . .
H13 H 0.215891 0.707837 0.776466 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3306(3) 0.63004(15) 0.5854(3) 0.0419(8) Uani 1 1 d . . . . .
H12 H 0.300386 0.609297 0.518066 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8758(4) 0.43953(15) 0.0937(3) 0.0434(8) Uani 1 1 d . . . . .
H3 H 0.932551 0.424490 0.038751 0.052 Uiso 1 1 calc R U . . .
O8B O 0.6663(8) 0.6885(5) -0.0179(12) 0.087(4) Uani 0.5 1 d D U P C 2
O8A O 0.6559(8) 0.7101(5) 0.0045(13) 0.082(4) Uani 0.5 1 d D U P C 1
O9A O 0.7963(13) 0.7340(6) -0.1257(8) 0.087(4) Uani 0.5 1 d D U P C 1
O9B O 0.7833(17) 0.7507(6) -0.1043(10) 0.107(6) Uani 0.5 1 d D U P C 2
N4 N 0.7715(4) 0.71492(18) -0.0292(3) 0.0710(11) Uani 1 1 d D . . . .
C23B C 0.930(3) 0.6835(13) 0.685(3) 0.057(7) Uani 0.15 1 d . U P D 2
H23A H 0.976171 0.678227 0.763245 0.086 Uiso 0.15 1 calc R U P D 2
H23B H 0.831290 0.681994 0.689885 0.086 Uiso 0.15 1 calc R U P D 2
H23C H 0.954651 0.719198 0.654257 0.086 Uiso 0.15 1 calc R U P D 2
C23A C 0.9122(5) 0.69354(19) 0.6028(7) 0.0612(14) Uani 0.85 1 d . U P D 1
H23D H 0.812972 0.690408 0.599666 0.092 Uiso 0.85 1 calc R U P D 1
H23E H 0.937954 0.712688 0.532613 0.092 Uiso 0.85 1 calc R U P D 1
H23F H 0.945091 0.714039 0.673037 0.092 Uiso 0.85 1 calc R U P D 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy1 0.01754(9) 0.02924(10) 0.02807(10) -0.00155(6) 0.00008(6) 0.00324(6)
O3 0.0175(9) 0.0412(12) 0.0411(12) -0.0098(9) 0.0011(8) 0.0032(8)
O1 0.0218(9) 0.0339(10) 0.0235(9) -0.0039(8) -0.0008(7) 0.0061(8)
O4 0.0272(11) 0.0501(14) 0.0424(13) 0.0141(10) -0.0001(9) -0.0023(10)
O2 0.0245(10) 0.0544(14) 0.0306(11) -0.0068(9) 0.0030(9) 0.0083(9)
N2 0.0168(11) 0.0321(12) 0.0377(14) -0.0013(10) 0.0033(9) 0.0027(9)
O5 0.0359(12) 0.0449(13) 0.0440(13) 0.0058(10) -0.0025(10) 0.0104(10)
O6 0.0212(10) 0.0376(12) 0.0632(15) -0.0128(10) -0.0003(10) 0.0006(9)
N1 0.0192(11) 0.0317(12) 0.0299(12) 0.0006(10) 0.0026(9) 0.0021(9)
O7 0.0304(11) 0.0338(11) 0.0383(12) 0.0020(9) 0.0006(9) 0.0004(9)
C9 0.0201(13) 0.0373(16) 0.0352(16) -0.0007(12) -0.0017(11) 0.0016(11)
C16 0.0298(15) 0.0328(15) 0.0368(16) -0.0009(12) -0.0019(12) 0.0013(12)
C6 0.0260(14) 0.0361(15) 0.0284(14) -0.0007(12) -0.0023(11) 0.0052(12)
C17 0.0315(15) 0.0339(15) 0.0381(17) -0.0020(13) 0.0039(13) -0.0020(12)
C10 0.0189(12) 0.0296(14) 0.0366(16) 0.0038(12) 0.0025(11) 0.0017(11)
C1 0.0264(13) 0.0283(14) 0.0233(13) 0.0000(11) -0.0009(10) 0.0017(11)
C2 0.0295(15) 0.0361(16) 0.0310(16) -0.0030(12) 0.0005(12) 0.0049(12)
O10 0.0559(17) 0.0585(18) 0.080(2) -0.0114(15) 0.0039(15) 0.0126(14)
C19 0.056(2) 0.049(2) 0.0341(18) 0.0042(15) -0.0018(16) 0.0050(16)
N3 0.0236(13) 0.0528(18) 0.072(2) -0.0218(15) 0.0037(13) 0.0064(12)
C11 0.0206(13) 0.0321(14) 0.0370(16) 0.0001(12) 0.0039(11) 0.0010(11)
C4 0.045(2) 0.060(2) 0.0352(19) -0.0140(15) -0.0095(15) 0.0110(16)
C5 0.0311(16) 0.051(2) 0.0394(18) -0.0066(15) -0.0102(13) 0.0096(14)
C21 0.055(2) 0.059(2) 0.067(3) 0.014(2) 0.017(2) -0.013(2)
C20 0.078(3) 0.050(2) 0.050(2) 0.0147(18) 0.020(2) -0.004(2)
C15 0.0230(14) 0.052(2) 0.050(2) -0.0120(15) -0.0022(13) 0.0040(13)
C22 0.0341(17) 0.048(2) 0.055(2) 0.0059(16) 0.0036(15) -0.0041(15)
C18 0.0351(16) 0.052(2) 0.0348(17) 0.0024(14) 0.0014(13) 0.0002(15)
C7 0.038(2) 0.097(3) 0.038(2) -0.008(2) 0.0093(16) 0.019(2)
C8 0.065(3) 0.106(4) 0.051(3) -0.039(3) -0.024(2) 0.027(3)
C14 0.0380(18) 0.060(2) 0.055(2) -0.0256(18) 0.0004(16) 0.0052(17)
C24 0.052(2) 0.065(3) 0.073(3) 0.010(2) -0.004(2) 0.003(2)
C13 0.0299(16) 0.056(2) 0.063(2) -0.0239(18) 0.0074(15) 0.0092(15)
C12 0.0202(14) 0.0465(19) 0.059(2) -0.0189(16) 0.0006(14) 0.0023(13)
C3 0.0435(19) 0.056(2) 0.0296(17) -0.0110(14) -0.0038(14) 0.0142(16)
O8B 0.070(6) 0.128(10) 0.059(6) 0.010(6) -0.029(4) 0.021(5)
O8A 0.064(5) 0.110(8) 0.068(7) 0.011(6) -0.014(4) 0.022(5)
O9A 0.105(7) 0.107(9) 0.045(5) 0.029(6) -0.010(4) 0.008(7)
O9B 0.156(10) 0.102(9) 0.062(7) 0.037(6) 0.008(6) 0.054(7)
N4 0.080(3) 0.088(3) 0.042(2) 0.0131(19) -0.0100(19) 0.014(2)
C23B 0.054(13) 0.060(14) 0.058(13) -0.017(12) 0.004(12) -0.003(11)
C23A 0.037(2) 0.034(2) 0.111(5) -0.010(3) 0.000(3) 0.0018(18)
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 163.16(6) . 3_766 ?
O3 Dy1 O1 140.23(7) . . ?
O3 Dy1 O1 140.92(7) . 3_766 ?
O3 Dy1 O4 84.91(8) . . ?
O3 Dy1 O2 78.18(7) . 3_766 ?
O3 Dy1 O5 126.81(7) . . ?
O3 Dy1 O6 75.07(7) . . ?
O3 Dy1 N1 64.67(8) . . ?
O3 Dy1 O7 78.74(7) . . ?
O1 Dy1 Dy1 36.97(4) . 3_766 ?
O1 Dy1 Dy1 35.40(4) 3_766 3_766 ?
O1 Dy1 O1 72.38(7) . 3_766 ?
O1 Dy1 O4 85.88(8) . . ?
O1 Dy1 O4 126.08(7) 3_766 . ?
O1 Dy1 O2 62.90(6) 3_766 3_766 ?
O1 Dy1 O2 124.98(7) . 3_766 ?
O1 Dy1 O5 72.14(7) . . ?
O1 Dy1 O5 75.76(6) 3_766 . ?
O1 Dy1 O6 139.46(7) . . ?
O1 Dy1 N1 75.94(7) . . ?
O1 Dy1 N1 143.20(7) 3_766 . ?
O1 Dy1 O7 88.87(7) 3_766 . ?
O1 Dy1 O7 82.18(7) . . ?
O4 Dy1 Dy1 109.15(6) . 3_766 ?
O4 Dy1 O2 146.64(8) . 3_766 ?
O4 Dy1 O5 50.49(7) . . ?
O4 Dy1 N1 68.65(8) . . ?
O4 Dy1 O7 137.13(7) . . ?
O2 Dy1 Dy1 93.49(5) 3_766 3_766 ?
O2 Dy1 O5 121.68(7) 3_766 . ?
O5 Dy1 Dy1 70.02(5) . 3_766 ?
O6 Dy1 Dy1 116.29(5) . 3_766 ?
O6 Dy1 O1 88.27(7) . 3_766 ?
O6 Dy1 O4 77.21(8) . . ?
O6 Dy1 O2 70.76(8) . 3_766 ?
O6 Dy1 O5 68.65(8) . . ?
O6 Dy1 N1 128.40(8) . . ?
O6 Dy1 O7 133.93(8) . . ?
N1 Dy1 Dy1 110.96(6) . 3_766 ?
N1 Dy1 O2 126.28(7) . 3_766 ?
N1 Dy1 O5 111.64(7) . . ?
O7 Dy1 Dy1 84.54(5) . 3_766 ?
O7 Dy1 O2 67.17(7) . 3_766 ?
O7 Dy1 O5 153.01(7) . . ?
O7 Dy1 N1 68.52(8) . . ?
C10 O3 Dy1 123.08(18) . . ?
Dy1 O1 Dy1 107.62(7) . 3_766 ?
C1 O1 Dy1 130.22(16) . . ?
C1 O1 Dy1 121.26(16) . 3_766 ?
C16 O4 Dy1 100.95(18) . . ?
C2 O2 Dy1 116.04(17) . 3_766 ?
C2 O2 C7 117.2(3) . . ?
C7 O2 Dy1 124.0(2) . 3_766 ?
C10 N2 N1 109.7(2) . . ?
C16 O5 Dy1 87.84(18) . . ?
Dy1 O6 H6B 111.2 . . ?
Dy1 O6 H6A 118.8 . . ?
C23B O6 Dy1 135.3(12) . . ?
C23B O6 H6B 109.5 . . ?
C23A O6 Dy1 128.9(3) . . ?
C23A O6 H6A 109.5 . . ?
N2 N1 Dy1 116.45(17) . . ?
C9 N1 Dy1 129.01(19) . . ?
C9 N1 N2 114.5(2) . . ?
Dy1 O7 H7A 113(2) . . ?
Dy1 O7 H7B 118(2) . . ?
H7A O7 H7B 100(3) . . ?
N1 C9 H9 116.9 . . ?
N1 C9 C6 126.2(3) . . ?
C6 C9 H9 116.9 . . ?
O4 C16 C17 118.0(3) . . ?
O5 C16 O4 120.7(3) . . ?
O5 C16 C17 121.3(3) . . ?
C1 C6 C9 125.7(3) . . ?
C5 C6 C9 114.9(3) . . ?
C5 C6 C1 119.4(3) . . ?
C22 C17 C16 120.7(3) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 C22 119.5(3) . . ?
O3 C10 N2 125.8(3) . . ?
O3 C10 C11 115.6(3) . . ?
N2 C10 C11 118.5(2) . . ?
O1 C1 C6 125.1(2) . . ?
O1 C1 C2 118.4(2) . . ?
C6 C1 C2 116.4(3) . . ?
O2 C2 C1 112.9(3) . . ?
C3 C2 O2 124.3(3) . . ?
C3 C2 C1 122.8(3) . . ?
C24 O10 H10 109.5 . . ?
C20 C19 N4 119.3(3) . . ?
C18 C19 C20 123.0(4) . . ?
C18 C19 N4 117.7(3) . . ?
C12 N3 C13 118.6(3) . . ?
C15 C11 C10 119.4(3) . . ?
C15 C11 C12 117.4(3) . . ?
C12 C11 C10 123.2(3) . . ?
C5 C4 C8 121.5(4) . . ?
C5 C4 C3 117.3(3) . . ?
C3 C4 C8 121.2(3) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 C6 123.2(3) . . ?
C4 C5 H5 118.4 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 117.8(3) . . ?
C21 C20 H20 121.1 . . ?
C11 C15 H15 120.0 . . ?
C11 C15 C14 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 H18 120.8 . . ?
O2 C7 H7C 109.5 . . ?
O2 C7 H7D 109.5 . . ?
O2 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.5 . . ?
O10 C24 H24A 109.5 . . ?
O10 C24 H24B 109.5 . . ?
O10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C13 C14 122.1(3) . . ?
N3 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
N3 C12 C11 123.0(3) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O8B N4 C19 115.7(7) . . ?
O8B N4 O9B 124.6(6) . . ?
O8A N4 C19 119.2(8) . . ?
O8A N4 O9A 124.4(5) . . ?
O9A N4 C19 116.3(7) . . ?
O9B N4 C19 119.6(9) . . ?
O6 C23B H23A 109.5 . . ?
O6 C23B H23B 109.5 . . ?
O6 C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
O6 C23A H23D 109.5 . . ?
O6 C23A H23E 109.5 . . ?
O6 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 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 3.8050(3) 3_766 ?
Dy1 O3 2.2541(19) . ?
Dy1 O1 2.4013(18) 3_766 ?
Dy1 O1 2.3128(18) . ?
Dy1 O4 2.406(2) . ?
Dy1 O2 2.560(2) 3_766 ?
Dy1 O5 2.693(2) . ?
Dy1 O6 2.381(2) . ?
Dy1 N1 2.502(2) . ?
Dy1 O7 2.487(2) . ?
O3 C10 1.278(3) . ?
O1 C1 1.338(3) . ?
O4 C16 1.270(4) . ?
O2 C2 1.383(4) . ?
O2 C7 1.429(4) . ?
N2 N1 1.415(3) . ?
N2 C10 1.310(4) . ?
O5 C16 1.250(4) . ?
O6 H6B 0.8300 . ?
O6 H6A 0.8300 . ?
O6 C23B 1.43(3) . ?
O6 C23A 1.396(5) . ?
N1 C9 1.277(4) . ?
O7 H7A 0.868(18) . ?
O7 H7B 0.832(18) . ?
C9 H9 0.9400 . ?
C9 C6 1.453(4) . ?
C16 C17 1.488(4) . ?
C6 C1 1.413(4) . ?
C6 C5 1.401(4) . ?
C17 C22 1.391(4) . ?
C17 C18 1.387(5) . ?
C10 C11 1.494(4) . ?
C1 C2 1.414(4) . ?
C2 C3 1.370(5) . ?
O10 H10 0.8300 . ?
O10 C24 1.390(5) . ?
C19 C20 1.378(6) . ?
C19 C18 1.375(5) . ?
C19 N4 1.471(5) . ?
N3 C13 1.336(5) . ?
N3 C12 1.334(4) . ?
C11 C15 1.374(4) . ?
C11 C12 1.384(4) . ?
C4 C5 1.379(5) . ?
C4 C8 1.509(5) . ?
C4 C3 1.401(5) . ?
C5 H5 0.9400 . ?
C21 H21 0.9400 . ?
C21 C20 1.376(6) . ?
C21 C22 1.378(5) . ?
C20 H20 0.9400 . ?
C15 H15 0.9400 . ?
C15 C14 1.383(5) . ?
C22 H22 0.9400 . ?
C18 H18 0.9400 . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C7 H7E 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C14 H14 0.9400 . ?
C14 C13 1.363(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C13 H13 0.9400 . ?
C12 H12 0.9400 . ?
C3 H3 0.9400 . ?
O8B N4 1.227(4) . ?
O8A N4 1.227(4) . ?
O9A N4 1.227(4) . ?
O9B N4 1.227(4) . ?
C23B H23A 0.9700 . ?
C23B H23B 0.9700 . ?
C23B H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A H23E 0.9700 . ?
C23A H23F 0.9700 . ?
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 C10 N2 -1.8(4) . . . . ?
Dy1 O3 C10 C11 178.41(18) . . . . ?
Dy1 O1 C1 C6 158.1(2) 3_766 . . . ?
Dy1 O1 C1 C6 -34.2(4) . . . . ?
Dy1 O1 C1 C2 -20.1(3) 3_766 . . . ?
Dy1 O1 C1 C2 147.5(2) . . . . ?
Dy1 O4 C16 O5 -1.8(3) . . . . ?
Dy1 O4 C16 C17 178.4(2) . . . . ?
Dy1 O2 C2 C1 24.9(3) 3_766 . . . ?
Dy1 O2 C2 C3 -154.2(3) 3_766 . . . ?
Dy1 O5 C16 O4 1.6(3) . . . . ?
Dy1 O5 C16 C17 -178.7(3) . . . . ?
Dy1 N1 C9 C6 -0.8(5) . . . . ?
O3 C10 C11 C15 -3.4(4) . . . . ?
O3 C10 C11 C12 177.4(3) . . . . ?
O1 C1 C2 O2 -4.7(4) . . . . ?
O1 C1 C2 C3 174.4(3) . . . . ?
O4 C16 C17 C22 161.7(3) . . . . ?
O4 C16 C17 C18 -16.5(5) . . . . ?
O2 C2 C3 C4 179.7(3) . . . . ?
N2 N1 C9 C6 176.1(3) . . . . ?
N2 C10 C11 C15 176.8(3) . . . . ?
N2 C10 C11 C12 -2.4(4) . . . . ?
O5 C16 C17 C22 -18.1(5) . . . . ?
O5 C16 C17 C18 163.8(3) . . . . ?
N1 N2 C10 O3 -2.7(4) . . . . ?
N1 N2 C10 C11 177.1(2) . . . . ?
N1 C9 C6 C1 9.9(5) . . . . ?
N1 C9 C6 C5 -168.9(3) . . . . ?
C9 C6 C1 O1 7.6(5) . . . . ?
C9 C6 C1 C2 -174.1(3) . . . . ?
C9 C6 C5 C4 176.9(3) . . . . ?
C16 C17 C22 C21 -178.0(3) . . . . ?
C16 C17 C18 C19 178.3(3) . . . . ?
C6 C1 C2 O2 176.8(3) . . . . ?
C6 C1 C2 C3 -4.1(5) . . . . ?
C10 N2 N1 Dy1 5.3(3) . . . . ?
C10 N2 N1 C9 -172.1(3) . . . . ?
C10 C11 C15 C14 -179.6(3) . . . . ?
C10 C11 C12 N3 178.5(3) . . . . ?
C1 C6 C5 C4 -2.0(5) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C11 C15 C14 C13 1.8(6) . . . . ?
C5 C6 C1 O1 -173.7(3) . . . . ?
C5 C6 C1 C2 4.6(4) . . . . ?
C5 C4 C3 C2 2.2(6) . . . . ?
C20 C19 C18 C17 -0.6(6) . . . . ?
C20 C19 N4 O8B 166.5(8) . . . . ?
C20 C19 N4 O8A -162.1(8) . . . . ?
C20 C19 N4 O9A 15.0(11) . . . . ?
C20 C19 N4 O9B -11.1(11) . . . . ?
C20 C21 C22 C17 -0.1(6) . . . . ?
C15 C11 C12 N3 -0.7(5) . . . . ?
C15 C14 C13 N3 -2.3(7) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
C22 C21 C20 C19 -0.4(7) . . . . ?
C18 C17 C22 C21 0.2(6) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C18 C19 N4 O8B -14.7(9) . . . . ?
C18 C19 N4 O8A 16.7(10) . . . . ?
C18 C19 N4 O9A -166.2(10) . . . . ?
C18 C19 N4 O9B 167.7(10) . . . . ?
C7 O2 C2 C1 -173.0(3) . . . . ?
C7 O2 C2 C3 7.9(5) . . . . ?
C8 C4 C5 C6 178.1(4) . . . . ?
C8 C4 C3 C2 -177.4(4) . . . . ?
C13 N3 C12 C11 0.3(6) . . . . ?
C12 N3 C13 C14 1.2(6) . . . . ?
C12 C11 C15 C14 -0.4(5) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
N4 C19 C20 C21 179.5(4) . . . . ?
N4 C19 C18 C17 -179.4(3) . . . . ?