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#$Date: 2025-04-05 05:35:02 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/99/7249971.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_7249971
loop_
_publ_author_name
'Kopotkov, Vyacheslav A.'
'Zorina, Leokadiya V.'
'Simonov, Sergey V.'
'Korchagin, Denis V.'
'Zhidkov, Mikhail V.'
'Dmitriev, Alexei I.'
'Mahmoudi, Ghodrat'
'Yagubskii, Eduard B.'
_publ_section_title
;
 Mononuclear complexes of dysprosium(iii) with 2,6-diacetylpyridine
 bis(isonicotinoylhydrazone): synthesis, crystal structure, and magnetic
 properties
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2012
_journal_page_last               2024
_journal_paper_doi               10.1039/D5CE00066A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C57 H84 Dy N7 O4 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C59 H84 Dy F6 N7 O10 P2 S2'
_chemical_formula_weight         1453.89
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-24 deposited with the CCDC.	2025-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.328(2)
_cell_angle_beta                 98.490(2)
_cell_angle_gamma                98.959(2)
_cell_formula_units_Z            4
_cell_length_a                   12.8264(3)
_cell_length_b                   23.1597(7)
_cell_length_c                   25.9044(6)
_cell_measurement_reflns_used    25201
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.0730
_cell_measurement_theta_min      2.0520
_cell_volume                     7055.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'EXPO (STOE, 1999)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       diffractometer
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26316
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.681
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.918
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       prism
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.363
_refine_diff_density_min         -1.920
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1863
_refine_ls_number_reflns         26316
_refine_ls_number_restraints     1350
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+77.9940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19820
_reflns_number_total             26316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00066a2.cif
_cod_data_source_block           Dypyr3
_cod_depositor_comments
'Adding full bibliography for 7249970--7249973.cif.'
_cod_database_code               7249971
_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_min   0.577
_shelx_estimated_absorpt_t_max   0.790
_oxdiff_exptl_absorpt_empirical_full_min 0.874
_oxdiff_exptl_absorpt_empirical_full_max 1.114
_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 0.42436(2) 0.08582(2) 0.24480(2) 0.02050(8) Uani 1 1 d . . . . .
P1 P 0.57842(15) -0.02332(9) 0.17129(7) 0.0284(4) Uani 1 1 d . . . . .
P2 P 0.30036(14) 0.21422(8) 0.32040(7) 0.0247(4) Uani 1 1 d . . . . .
O1 O 0.4555(4) 0.1315(2) 0.17979(17) 0.0263(10) Uani 1 1 d . . . . .
O2 O 0.5814(3) 0.12996(19) 0.30898(17) 0.0188(9) Uani 1 1 d . U . . .
O3 O 0.5037(4) 0.0102(2) 0.20353(18) 0.0266(10) Uani 1 1 d . . . . .
O4 O 0.3503(3) 0.16041(19) 0.29262(17) 0.0212(9) Uani 1 1 d . . . . .
N1 N 0.2889(4) 0.0796(2) 0.1209(2) 0.0186(11) Uani 1 1 d . . . . .
N2 N 0.2770(4) 0.0537(2) 0.1628(2) 0.0179(10) Uani 1 1 d . . . . .
N3 N 0.2687(4) 0.0104(2) 0.24405(19) 0.0174(10) Uani 1 1 d . . . . .
N4 N 0.4412(4) 0.0495(2) 0.3247(2) 0.0198(11) Uani 1 1 d . . . . .
N5 N 0.5371(4) 0.0732(2) 0.3648(2) 0.0198(11) Uani 1 1 d . . . . .
N6 N 0.4547(5) 0.2157(3) 0.0267(2) 0.0307(13) Uani 1 1 d . . . . .
H6 H 0.469262 0.236923 0.004850 0.037 Uiso 1 1 calc R U . . .
N7 N 0.9033(4) 0.2096(3) 0.4620(2) 0.0284(13) Uani 1 1 d . . . . .
C1 C 0.3361(5) 0.1405(3) 0.0463(3) 0.0265(14) Uani 1 1 d . . . . .
H1 H 0.270114 0.110558 0.035834 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3613(6) 0.1743(3) 0.0129(3) 0.0293(15) Uani 1 1 d . . . . .
H2 H 0.311585 0.168002 -0.020370 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5263(6) 0.2254(3) 0.0733(3) 0.0320(16) Uani 1 1 d . . . . .
H3 H 0.592831 0.254617 0.082204 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5045(6) 0.1934(3) 0.1086(3) 0.0280(15) Uani 1 1 d . . . . .
H4 H 0.555570 0.200689 0.141743 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4082(5) 0.1506(3) 0.0956(3) 0.0211(13) Uani 1 1 d . . . . .
C6 C 0.3847(5) 0.1179(3) 0.1354(3) 0.0193(13) Uani 1 1 d . . . . .
C7 C 0.0953(5) -0.0025(4) 0.1062(3) 0.0319(17) Uani 1 1 d . . . . .
H7A H 0.069384 -0.047784 0.092333 0.048 Uiso 1 1 calc R U . . .
H7B H 0.120709 0.010621 0.076947 0.048 Uiso 1 1 calc R U . . .
H7C H 0.036251 0.017698 0.117066 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1868(5) 0.0161(3) 0.1560(2) 0.0181(12) Uani 1 1 d . . . . .
C9 C 0.1779(5) -0.0084(3) 0.2020(2) 0.0197(13) Uani 1 1 d . . . . .
C10 C 0.0841(5) -0.0460(3) 0.2037(3) 0.0247(14) Uani 1 1 d . . . . .
H10 H 0.022469 -0.058185 0.174231 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0816(5) -0.0653(3) 0.2488(3) 0.0309(16) Uani 1 1 d . . . . .
H11 H 0.017393 -0.090309 0.251039 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1729(5) -0.0482(3) 0.2909(3) 0.0281(15) Uani 1 1 d . . . . .
H12 H 0.172579 -0.061889 0.321799 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2646(5) -0.0109(3) 0.2869(2) 0.0203(13) Uani 1 1 d . . . . .
C14 C 0.3657(5) 0.0099(3) 0.3307(3) 0.0240(14) Uani 1 1 d . . . . .
C15 C 0.3744(7) -0.0160(4) 0.3770(3) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.316947 -0.006815 0.397327 0.062 Uiso 1 1 calc R U . . .
H15B H 0.444818 0.002952 0.402344 0.062 Uiso 1 1 calc R U . . .
H15C H 0.367189 -0.061250 0.361460 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6006(5) 0.1138(3) 0.3512(2) 0.0186(12) Uani 1 1 d . . . . .
C17 C 0.7069(5) 0.1459(3) 0.3908(2) 0.0202(13) Uani 1 1 d . . . . .
C18 C 0.7676(5) 0.1952(3) 0.3833(3) 0.0293(15) Uani 1 1 d . . . . .
H18 H 0.743017 0.208079 0.353102 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8654(6) 0.2266(4) 0.4197(3) 0.0330(16) Uani 1 1 d . . . . .
H19 H 0.906319 0.261272 0.414296 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8441(7) 0.1616(5) 0.4693(3) 0.050(2) Uani 1 1 d . . . . .
H20 H 0.870607 0.149635 0.499688 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7464(6) 0.1284(4) 0.4352(3) 0.0392(19) Uani 1 1 d . . . . .
H21 H 0.706683 0.094203 0.441900 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6807(6) 0.0341(4) 0.1621(3) 0.0384(18) Uani 1 1 d . U . . .
H22 H 0.639995 0.059397 0.145037 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7528(7) 0.0810(4) 0.2170(4) 0.055(2) Uani 1 1 d . U . . .
H23A H 0.706732 0.099060 0.242492 0.066 Uiso 1 1 calc R U . . .
H23B H 0.798149 0.058974 0.235090 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8252(8) 0.1331(5) 0.2064(5) 0.067(3) Uani 1 1 d . U . . .
H24A H 0.872494 0.161471 0.242026 0.080 Uiso 1 1 calc R U . . .
H24B H 0.779789 0.157498 0.191520 0.080 Uiso 1 1 calc R U . . .
C25 C 0.8948(7) 0.1074(5) 0.1653(4) 0.065(3) Uani 1 1 d . U . . .
H25A H 0.936543 0.142094 0.157245 0.078 Uiso 1 1 calc R U . . .
H25B H 0.946682 0.087607 0.182177 0.078 Uiso 1 1 calc R U . . .
C26 C 0.8266(7) 0.0601(5) 0.1116(4) 0.055(2) Uani 1 1 d . U . . .
H26A H 0.874589 0.042032 0.087256 0.066 Uiso 1 1 calc R U . . .
H26B H 0.782178 0.081407 0.092133 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7527(6) 0.0078(4) 0.1210(3) 0.0435(18) Uani 1 1 d . U . . .
H27A H 0.796907 -0.016894 0.136139 0.052 Uiso 1 1 calc R U . . .
H27B H 0.706197 -0.020195 0.085027 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5011(5) -0.0730(3) 0.1032(3) 0.0256(13) Uani 1 1 d . U . . .
H28 H 0.547773 -0.099154 0.083164 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4639(6) -0.0327(3) 0.0695(3) 0.0302(15) Uani 1 1 d . U . . .
H29A H 0.425894 -0.002849 0.091483 0.036 Uiso 1 1 calc R U . . .
H29B H 0.527910 -0.008528 0.062750 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3888(6) -0.0723(4) 0.0138(3) 0.0370(16) Uani 1 1 d . U . . .
H30A H 0.363452 -0.044609 -0.005341 0.044 Uiso 1 1 calc R U . . .
H30B H 0.429339 -0.098707 -0.009969 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2922(6) -0.1134(4) 0.0211(3) 0.0430(18) Uani 1 1 d . U . . .
H31A H 0.247106 -0.087166 0.041400 0.052 Uiso 1 1 calc R U . . .
H31B H 0.247762 -0.140151 -0.015888 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3287(6) -0.1538(4) 0.0530(3) 0.0411(18) Uani 1 1 d . U . . .
H32A H 0.366913 -0.183169 0.030483 0.049 Uiso 1 1 calc R U . . .
H32B H 0.264547 -0.178707 0.059001 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4031(6) -0.1158(3) 0.1090(3) 0.0344(16) Uani 1 1 d . U . . .
H33A H 0.428246 -0.144473 0.127034 0.041 Uiso 1 1 calc R U . . .
H33B H 0.362173 -0.090304 0.133220 0.041 Uiso 1 1 calc R U . . .
C34 C 0.6423(9) -0.0678(5) 0.2092(4) 0.060(2) Uani 1 1 d . U . . .
H34 H 0.710364 -0.036466 0.230318 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6879(10) -0.1188(5) 0.1778(4) 0.066(2) Uani 1 1 d . U . . .
H35A H 0.740677 -0.102028 0.158998 0.079 Uiso 1 1 calc R U . . .
H35B H 0.629175 -0.149973 0.148552 0.079 Uiso 1 1 calc R U . . .
C36 C 0.7429(10) -0.1509(5) 0.2127(4) 0.066(2) Uani 1 1 d . U . . .
H36A H 0.754017 -0.190647 0.187673 0.080 Uiso 1 1 calc R U . . .
H36B H 0.814916 -0.124499 0.232724 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6843(12) -0.1639(7) 0.2528(6) 0.092(3) Uani 1 1 d . U . . .
H37A H 0.729120 -0.180951 0.276476 0.111 Uiso 1 1 calc R U . . .
H37B H 0.617573 -0.195980 0.232916 0.111 Uiso 1 1 calc R U . . .
C38 C 0.6539(11) -0.1046(6) 0.2905(5) 0.080(3) Uani 1 1 d . U . . .
H38A H 0.607250 -0.116211 0.314437 0.096 Uiso 1 1 calc R U . . .
H38B H 0.720194 -0.074978 0.314831 0.096 Uiso 1 1 calc R U . . .
C39 C 0.5945(11) -0.0734(6) 0.2549(5) 0.081(3) Uani 1 1 d . U . . .
H39A H 0.519299 -0.097604 0.239888 0.097 Uiso 1 1 calc R U . . .
H39B H 0.591674 -0.031246 0.279134 0.097 Uiso 1 1 calc R U . . .
C40 C 0.1946(6) 0.1878(3) 0.3523(3) 0.0348(16) Uani 1 1 d . U . . .
H40 H 0.163037 0.224051 0.370301 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1044(6) 0.1373(4) 0.3084(3) 0.0386(17) Uani 1 1 d . U . . .
H41A H 0.072064 0.154867 0.281213 0.046 Uiso 1 1 calc R U . . .
H41B H 0.135830 0.102657 0.288015 0.046 Uiso 1 1 calc R U . . .
C42 C 0.0168(7) 0.1120(4) 0.3337(4) 0.049(2) Uani 1 1 d . U . . .
H42A H -0.021493 0.145227 0.349376 0.059 Uiso 1 1 calc R U . . .
H42B H -0.036166 0.077475 0.304074 0.059 Uiso 1 1 calc R U . . .
C43 C 0.0602(7) 0.0885(4) 0.3789(4) 0.0479(19) Uani 1 1 d . U . . .
H43A H 0.088237 0.050865 0.362336 0.057 Uiso 1 1 calc R U . . .
H43B H 0.001007 0.076637 0.396647 0.057 Uiso 1 1 calc R U . . .
C44 C 0.1498(8) 0.1377(4) 0.4227(4) 0.051(2) Uani 1 1 d . U . . .
H44A H 0.181360 0.119592 0.449692 0.061 Uiso 1 1 calc R U . . .
H44B H 0.119278 0.172613 0.443245 0.061 Uiso 1 1 calc R U . . .
C45 C 0.2384(7) 0.1624(4) 0.3970(3) 0.0440(19) Uani 1 1 d . U . . .
H45A H 0.274580 0.128431 0.380263 0.053 Uiso 1 1 calc R U . . .
H45B H 0.293088 0.195937 0.426604 0.053 Uiso 1 1 calc R U . . .
C46 C 0.4071(7) 0.2765(3) 0.3720(3) 0.0371(16) Uani 1 1 d . U . . .
H46 H 0.444256 0.299294 0.350563 0.045 Uiso 1 1 calc R U . . .
C47 C 0.4935(7) 0.2513(4) 0.4001(4) 0.049(2) Uani 1 1 d . U . . .
H47A H 0.522123 0.222320 0.371366 0.058 Uiso 1 1 calc R U . . .
H47B H 0.461325 0.227835 0.421970 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5864(8) 0.3053(4) 0.4387(4) 0.055(2) Uani 1 1 d . U . . .
H48A H 0.639385 0.288464 0.458392 0.065 Uiso 1 1 calc R U . . .
H48B H 0.623685 0.325509 0.415998 0.065 Uiso 1 1 calc R U . . .
C49 C 0.5454(9) 0.3539(4) 0.4814(4) 0.060(2) Uani 1 1 d . U . . .
H49A H 0.515753 0.335022 0.506976 0.072 Uiso 1 1 calc R U . . .
H49B H 0.606272 0.389067 0.503622 0.072 Uiso 1 1 calc R U . . .
C50 C 0.4583(8) 0.3779(4) 0.4527(4) 0.055(2) Uani 1 1 d . U . . .
H50A H 0.490606 0.400854 0.430541 0.067 Uiso 1 1 calc R U . . .
H50B H 0.430600 0.407445 0.481378 0.067 Uiso 1 1 calc R U . . .
C51 C 0.3640(8) 0.3257(4) 0.4146(4) 0.048(2) Uani 1 1 d . U . . .
H51A H 0.312635 0.343242 0.394676 0.057 Uiso 1 1 calc R U . . .
H51B H 0.325313 0.305831 0.437071 0.057 Uiso 1 1 calc R U . . .
C52 C 0.240(2) 0.2393(11) 0.2613(7) 0.031(3) Uani 0.538(4) 1 d . U P A 1
H52 H 0.194701 0.199812 0.232860 0.038 Uiso 0.538(4) 1 calc R U P A 1
C53 C 0.3266(11) 0.2597(7) 0.2328(6) 0.034(2) Uani 0.538(4) 1 d . U P A 1
H53A H 0.371201 0.228049 0.224057 0.041 Uiso 0.538(4) 1 calc R U P A 1
H53B H 0.374313 0.299555 0.257998 0.041 Uiso 0.538(4) 1 calc R U P A 1
C54 C 0.2739(14) 0.2680(8) 0.1780(6) 0.036(3) Uani 0.538(4) 1 d . U P A 1
H54A H 0.330977 0.284777 0.161420 0.044 Uiso 0.538(4) 1 calc R U P A 1
H54B H 0.233617 0.227095 0.150950 0.044 Uiso 0.538(4) 1 calc R U P A 1
C55 C 0.1969(12) 0.3127(7) 0.1901(6) 0.038(2) Uani 0.538(4) 1 d . U P A 1
H55A H 0.238620 0.354724 0.214236 0.045 Uiso 0.538(4) 1 calc R U P A 1
H55B H 0.161209 0.315856 0.154783 0.045 Uiso 0.538(4) 1 calc R U P A 1
C56 C 0.1122(12) 0.2906(7) 0.2184(6) 0.038(2) Uani 0.538(4) 1 d . U P A 1
H56A H 0.066602 0.250238 0.192795 0.046 Uiso 0.538(4) 1 calc R U P A 1
H56B H 0.065250 0.320990 0.226547 0.046 Uiso 0.538(4) 1 calc R U P A 1
C57 C 0.1618(12) 0.2827(7) 0.2723(6) 0.035(3) Uani 0.538(4) 1 d . U P A 1
H57A H 0.200532 0.323768 0.299680 0.042 Uiso 0.538(4) 1 calc R U P A 1
H57B H 0.103916 0.265305 0.288073 0.042 Uiso 0.538(4) 1 calc R U P A 1
C52A C 0.240(3) 0.2469(13) 0.2751(8) 0.030(3) Uani 0.462(4) 1 d . U P A 2
H52A H 0.173214 0.258905 0.286360 0.037 Uiso 0.462(4) 1 calc R U P A 2
C53A C 0.2111(13) 0.1979(7) 0.2163(6) 0.030(2) Uani 0.462(4) 1 d . U P A 2
H53C H 0.277736 0.185749 0.205844 0.035 Uiso 0.462(4) 1 calc R U P A 2
H53D H 0.162647 0.160389 0.216661 0.035 Uiso 0.462(4) 1 calc R U P A 2
C54A C 0.1556(14) 0.2210(8) 0.1725(7) 0.037(3) Uani 0.462(4) 1 d . U P A 2
H54C H 0.140284 0.188033 0.135403 0.045 Uiso 0.462(4) 1 calc R U P A 2
H54D H 0.086117 0.230400 0.181073 0.045 Uiso 0.462(4) 1 calc R U P A 2
C55A C 0.2272(17) 0.2791(10) 0.1714(8) 0.040(3) Uani 0.462(4) 1 d . U P A 2
H55C H 0.187857 0.295325 0.145067 0.048 Uiso 0.462(4) 1 calc R U P A 2
H55D H 0.292323 0.268198 0.157900 0.048 Uiso 0.462(4) 1 calc R U P A 2
C56A C 0.2616(14) 0.3298(8) 0.2286(7) 0.037(2) Uani 0.462(4) 1 d . U P A 2
H56C H 0.197271 0.344139 0.240399 0.045 Uiso 0.462(4) 1 calc R U P A 2
H56D H 0.311375 0.365803 0.226479 0.045 Uiso 0.462(4) 1 calc R U P A 2
C57A C 0.3184(14) 0.3060(8) 0.2725(7) 0.036(3) Uani 0.462(4) 1 d . U P A 2
H57C H 0.337460 0.339364 0.309487 0.043 Uiso 0.462(4) 1 calc R U P A 2
H57D H 0.385884 0.294546 0.262525 0.043 Uiso 0.462(4) 1 calc R U P A 2
Dy2 Dy 0.42979(3) 0.59592(2) 0.25724(2) 0.02960(10) Uani 1 1 d . . . . .
P3 P 0.57362(17) 0.48198(11) 0.18097(8) 0.0411(5) Uani 1 1 d . . . . .
P4 P 0.30100(16) 0.72230(9) 0.33142(8) 0.0349(5) Uani 1 1 d . . . . .
O5 O 0.4657(4) 0.6408(3) 0.1935(2) 0.0479(17) Uani 1 1 d . . . . .
O6 O 0.5869(4) 0.6404(2) 0.32168(17) 0.0273(11) Uani 1 1 d . . . . .
O7 O 0.5013(4) 0.5174(3) 0.2137(2) 0.0450(15) Uani 1 1 d . . . . .
O8 O 0.3519(4) 0.6690(2) 0.30415(18) 0.0315(11) Uani 1 1 d . . . . .
N8 N 0.2992(4) 0.5908(3) 0.1336(2) 0.0259(12) Uani 1 1 d . . . . .
N9 N 0.2835(4) 0.5661(3) 0.1752(2) 0.0261(12) Uani 1 1 d . . . . .
N10 N 0.2757(4) 0.5211(2) 0.2551(2) 0.0206(11) Uani 1 1 d . . . . .
N11 N 0.4438(4) 0.5615(3) 0.3381(2) 0.0226(11) Uani 1 1 d . . . . .
N12 N 0.5402(4) 0.5850(3) 0.3790(2) 0.0236(12) Uani 1 1 d . . . . .
N13 N 0.4874(5) 0.7186(3) 0.0369(3) 0.0368(15) Uani 1 1 d . . . . .
N14 N 0.9039(4) 0.7211(3) 0.4754(2) 0.0288(13) Uani 1 1 d . . . . .
H14 H 0.965591 0.741932 0.498437 0.035 Uiso 1 1 calc R U . . .
C61 C 0.3537(6) 0.6537(4) 0.0608(3) 0.0361(18) Uani 1 1 d . . . . .
H61 H 0.282229 0.629579 0.052050 0.043 Uiso 1 1 calc R U . . .
C62 C 0.3874(7) 0.6846(4) 0.0265(3) 0.0408(19) Uani 1 1 d . . . . .
H62 H 0.337564 0.681691 -0.005766 0.049 Uiso 1 1 calc R U . . .
C63 C 0.5586(7) 0.7214(4) 0.0815(3) 0.040(2) Uani 1 1 d . . . . .
H63 H 0.630919 0.743519 0.088031 0.048 Uiso 1 1 calc R U . . .
C64 C 0.5290(7) 0.6928(4) 0.1180(3) 0.042(2) Uani 1 1 d . . . . .
H64 H 0.579905 0.696871 0.150235 0.050 Uiso 1 1 calc R U . . .
C65 C 0.4250(6) 0.6582(3) 0.1077(3) 0.0304(16) Uani 1 1 d . . . . .
C66 C 0.3948(6) 0.6279(4) 0.1483(3) 0.0325(17) Uani 1 1 d . . . . .
C67 C 0.1068(6) 0.5047(4) 0.1164(3) 0.0346(17) Uani 1 1 d . . . . .
H67A H 0.089383 0.459074 0.101432 0.052 Uiso 1 1 calc R U . . .
H67B H 0.130884 0.520813 0.088409 0.052 Uiso 1 1 calc R U . . .
H67C H 0.042521 0.519872 0.125937 0.052 Uiso 1 1 calc R U . . .
C68 C 0.1949(5) 0.5267(3) 0.1675(2) 0.0220(13) Uani 1 1 d . . . . .
C69 C 0.1843(5) 0.5029(3) 0.2139(2) 0.0216(13) Uani 1 1 d . . . . .
C70 C 0.0891(5) 0.4659(3) 0.2147(3) 0.0244(14) Uani 1 1 d . . . . .
H70 H 0.028460 0.453845 0.184796 0.029 Uiso 1 1 calc R U . . .
C71 C 0.0840(5) 0.4469(3) 0.2602(3) 0.0250(14) Uani 1 1 d . . . . .
H71 H 0.018965 0.422476 0.262106 0.030 Uiso 1 1 calc R U . . .
C72 C 0.1750(5) 0.4640(3) 0.3030(2) 0.0233(14) Uani 1 1 d . . . . .
H72 H 0.173469 0.450538 0.334028 0.028 Uiso 1 1 calc R U . . .
C73 C 0.2677(5) 0.5010(3) 0.2994(2) 0.0186(12) Uani 1 1 d . . . . .
C74 C 0.3685(5) 0.5215(3) 0.3437(2) 0.0214(13) Uani 1 1 d . . . . .
C75 C 0.3752(6) 0.4969(4) 0.3910(3) 0.0358(18) Uani 1 1 d . . . . .
H75A H 0.367448 0.451611 0.376399 0.054 Uiso 1 1 calc R U . . .
H75B H 0.317165 0.506978 0.410737 0.054 Uiso 1 1 calc R U . . .
H75C H 0.445176 0.516062 0.416703 0.054 Uiso 1 1 calc R U . . .
C76 C 0.6051(5) 0.6250(3) 0.3653(2) 0.0234(14) Uani 1 1 d . . . . .
C77 C 0.7092(5) 0.6572(3) 0.4045(2) 0.0223(13) Uani 1 1 d . . . . .
C78 C 0.7749(6) 0.7033(3) 0.3936(3) 0.0334(16) Uani 1 1 d . . . . .
H78 H 0.753476 0.713635 0.361545 0.040 Uiso 1 1 calc R U . . .
C79 C 0.8729(6) 0.7343(4) 0.4303(3) 0.0349(17) Uani 1 1 d . . . . .
H79 H 0.918585 0.765759 0.422741 0.042 Uiso 1 1 calc R U . . .
C80 C 0.8426(6) 0.6765(4) 0.4862(3) 0.043(2) Uani 1 1 d . . . . .
H80 H 0.866521 0.667085 0.518514 0.051 Uiso 1 1 calc R U . . .
C81 C 0.7445(6) 0.6434(4) 0.4514(3) 0.0374(18) Uani 1 1 d . . . . .
H81 H 0.701786 0.611400 0.459657 0.045 Uiso 1 1 calc R U . . .
C82 C 0.6762(7) 0.5373(4) 0.1692(3) 0.048(2) Uani 1 1 d . U . . .
H82 H 0.636133 0.560010 0.148735 0.058 Uiso 1 1 calc R U . . .
C83 C 0.7475(8) 0.5880(5) 0.2226(4) 0.071(3) Uani 1 1 d . U . . .
H83A H 0.700912 0.607913 0.246826 0.085 Uiso 1 1 calc R U . . .
H83B H 0.793392 0.568433 0.243232 0.085 Uiso 1 1 calc R U . . .
C84 C 0.8192(9) 0.6375(6) 0.2079(5) 0.084(3) Uani 1 1 d . U . . .
H84A H 0.865925 0.668617 0.242480 0.101 Uiso 1 1 calc R U . . .
H84B H 0.773179 0.659399 0.190072 0.101 Uiso 1 1 calc R U . . .
C85 C 0.8907(9) 0.6080(6) 0.1682(5) 0.078(3) Uani 1 1 d . U . . .
H85A H 0.930800 0.640362 0.156650 0.094 Uiso 1 1 calc R U . . .
H85B H 0.943965 0.591310 0.187843 0.094 Uiso 1 1 calc R U . . .
C86 C 0.8213(7) 0.5554(5) 0.1166(4) 0.052(2) Uani 1 1 d . U . . .
H86A H 0.775611 0.573375 0.094183 0.063 Uiso 1 1 calc R U . . .
H86B H 0.869044 0.534847 0.093492 0.063 Uiso 1 1 calc R U . . .
C87 C 0.7497(7) 0.5073(4) 0.1316(3) 0.0455(19) Uani 1 1 d . U . . .
H87A H 0.795302 0.486532 0.151103 0.055 Uiso 1 1 calc R U . . .
H87B H 0.704595 0.475118 0.097193 0.055 Uiso 1 1 calc R U . . .
C88 C 0.4929(6) 0.4325(4) 0.1128(3) 0.0379(17) Uani 1 1 d . U . . .
H88 H 0.532859 0.400144 0.095646 0.046 Uiso 1 1 calc R U . . .
C89 C 0.4729(6) 0.4691(4) 0.0740(3) 0.0395(17) Uani 1 1 d . U . . .
H89A H 0.543049 0.488169 0.068433 0.047 Uiso 1 1 calc R U . . .
H89B H 0.437812 0.503207 0.091691 0.047 Uiso 1 1 calc R U . . .
C90 C 0.4018(7) 0.4284(4) 0.0175(3) 0.0460(19) Uani 1 1 d . U . . .
H90A H 0.386875 0.454904 -0.004972 0.055 Uiso 1 1 calc R U . . .
H90B H 0.441199 0.397874 -0.002460 0.055 Uiso 1 1 calc R U . . .
C91 C 0.2960(7) 0.3938(4) 0.0227(4) 0.0444(18) Uani 1 1 d . U . . .
H91A H 0.256170 0.364904 -0.014466 0.053 Uiso 1 1 calc R U . . .
H91B H 0.251353 0.423991 0.037196 0.053 Uiso 1 1 calc R U . . .
C92 C 0.3144(7) 0.3574(4) 0.0614(3) 0.0440(19) Uani 1 1 d . U . . .
H92A H 0.350867 0.323711 0.044454 0.053 Uiso 1 1 calc R U . . .
H92B H 0.243894 0.338020 0.066289 0.053 Uiso 1 1 calc R U . . .
C93 C 0.3831(7) 0.3992(4) 0.1179(3) 0.0455(19) Uani 1 1 d . U . . .
H93A H 0.395411 0.373716 0.141674 0.055 Uiso 1 1 calc R U . . .
H93B H 0.343703 0.430699 0.136214 0.055 Uiso 1 1 calc R U . . .
C94 C 0.6390(8) 0.4395(5) 0.2195(3) 0.055(2) Uani 1 1 d . U . . .
H94 H 0.708748 0.434391 0.207666 0.067 Uiso 1 1 calc R U . . .
C95 C 0.5719(8) 0.3740(5) 0.2102(4) 0.062(2) Uani 1 1 d . U . . .
H95A H 0.502413 0.378098 0.221766 0.074 Uiso 1 1 calc R U . . .
H95B H 0.555844 0.348696 0.170134 0.074 Uiso 1 1 calc R U . . .
C96 C 0.6328(10) 0.3405(6) 0.2435(4) 0.078(3) Uani 1 1 d . U . . .
H96A H 0.587628 0.299234 0.237435 0.094 Uiso 1 1 calc R U . . .
H96B H 0.700194 0.333938 0.230454 0.094 Uiso 1 1 calc R U . . .
C97 C 0.6598(11) 0.3792(7) 0.3053(4) 0.088(3) Uani 1 1 d . U . . .
H97A H 0.592172 0.382357 0.319082 0.106 Uiso 1 1 calc R U . . .
H97B H 0.701974 0.358109 0.326100 0.106 Uiso 1 1 calc R U . . .
C98 C 0.7241(10) 0.4437(7) 0.3159(4) 0.087(3) Uani 1 1 d . U . . .
H98A H 0.794713 0.440579 0.305356 0.104 Uiso 1 1 calc R U . . .
H98B H 0.737980 0.468229 0.356077 0.104 Uiso 1 1 calc R U . . .
C99 C 0.6646(9) 0.4775(6) 0.2828(4) 0.073(3) Uani 1 1 d . U . . .
H99A H 0.709850 0.519069 0.289870 0.088 Uiso 1 1 calc R U . . .
H99B H 0.596555 0.483570 0.295287 0.088 Uiso 1 1 calc R U . . .
C100 C 0.1909(6) 0.6944(4) 0.3605(3) 0.0370(17) Uani 1 1 d . U . . .
H100 H 0.152015 0.728866 0.373229 0.044 Uiso 1 1 calc R U . . .
C101 C 0.1099(6) 0.6384(4) 0.3165(4) 0.050(2) Uani 1 1 d . U . . .
H10A H 0.080328 0.650963 0.285150 0.060 Uiso 1 1 calc R U . . .
H10B H 0.148205 0.604777 0.301884 0.060 Uiso 1 1 calc R U . . .
C102 C 0.0171(7) 0.6135(5) 0.3396(4) 0.062(2) Uani 1 1 d . U . . .
H10C H -0.026854 0.645231 0.349713 0.074 Uiso 1 1 calc R U . . .
H10D H -0.029662 0.575906 0.310299 0.074 Uiso 1 1 calc R U . . .
C103 C 0.0557(8) 0.5973(4) 0.3894(4) 0.060(2) Uani 1 1 d . U . . .
H10E H 0.089189 0.560766 0.378136 0.072 Uiso 1 1 calc R U . . .
H10F H -0.006402 0.586035 0.405506 0.072 Uiso 1 1 calc R U . . .
C104 C 0.1376(8) 0.6517(4) 0.4329(4) 0.057(2) Uani 1 1 d . U . . .
H10G H 0.100850 0.685937 0.448119 0.068 Uiso 1 1 calc R U . . .
H10H H 0.166668 0.638455 0.463909 0.068 Uiso 1 1 calc R U . . .
C105 C 0.2304(7) 0.6760(4) 0.4100(4) 0.049(2) Uani 1 1 d . U . . .
H10I H 0.272339 0.643349 0.398618 0.058 Uiso 1 1 calc R U . . .
H10J H 0.279038 0.712565 0.439606 0.058 Uiso 1 1 calc R U . . .
C106 C 0.4034(7) 0.7844(4) 0.3853(4) 0.049(2) Uani 1 1 d . U . . .
H106 H 0.441955 0.807184 0.364275 0.059 Uiso 1 1 calc R U . . .
C107 C 0.4895(8) 0.7612(4) 0.4136(4) 0.062(2) Uani 1 1 d . U . . .
H10K H 0.517723 0.731700 0.385157 0.074 Uiso 1 1 calc R U . . .
H10L H 0.457713 0.738309 0.436044 0.074 Uiso 1 1 calc R U . . .
C108 C 0.5828(8) 0.8144(5) 0.4515(4) 0.064(3) Uani 1 1 d . U . . .
H10M H 0.621196 0.833807 0.428604 0.077 Uiso 1 1 calc R U . . .
H10N H 0.634736 0.797706 0.471968 0.077 Uiso 1 1 calc R U . . .
C109 C 0.5403(9) 0.8637(5) 0.4930(4) 0.067(3) Uani 1 1 d . U . . .
H10O H 0.511135 0.845697 0.519243 0.081 Uiso 1 1 calc R U . . .
H10P H 0.600734 0.899395 0.514830 0.081 Uiso 1 1 calc R U . . .
C110 C 0.4540(8) 0.8864(4) 0.4645(5) 0.064(2) Uani 1 1 d . U . . .
H11A H 0.486143 0.909853 0.442591 0.076 Uiso 1 1 calc R U . . .
H11B H 0.425029 0.915422 0.492914 0.076 Uiso 1 1 calc R U . . .
C111 C 0.3615(7) 0.8341(4) 0.4260(4) 0.0473(19) Uani 1 1 d . U . . .
H11C H 0.311467 0.851358 0.405039 0.057 Uiso 1 1 calc R U . . .
H11D H 0.320956 0.815081 0.448398 0.057 Uiso 1 1 calc R U . . .
C112 C 0.2533(14) 0.7418(9) 0.2682(8) 0.038(3) Uani 0.512(9) 1 d . U P B 1
H112 H 0.211468 0.701177 0.240026 0.046 Uiso 0.512(9) 1 calc R U P B 1
C113 C 0.3426(16) 0.7633(9) 0.2407(7) 0.040(3) Uani 0.512(9) 1 d . U P B 1
H11E H 0.391031 0.733482 0.234968 0.048 Uiso 0.512(9) 1 calc R U P B 1
H11F H 0.386036 0.804569 0.265443 0.048 Uiso 0.512(9) 1 calc R U P B 1
C114 C 0.2933(14) 0.7675(8) 0.1836(7) 0.044(3) Uani 0.512(9) 1 d . U P B 1
H11G H 0.351598 0.784529 0.167862 0.053 Uiso 0.512(9) 1 calc R U P B 1
H11H H 0.257162 0.725357 0.157308 0.053 Uiso 0.512(9) 1 calc R U P B 1
C115 C 0.2146(16) 0.8079(10) 0.1905(8) 0.047(3) Uani 0.512(9) 1 d . U P B 1
H11I H 0.181110 0.807828 0.153478 0.056 Uiso 0.512(9) 1 calc R U P B 1
H11J H 0.253155 0.851156 0.213048 0.056 Uiso 0.512(9) 1 calc R U P B 1
C116 C 0.1234(18) 0.7871(9) 0.2192(8) 0.045(3) Uani 0.512(9) 1 d . U P B 1
H11K H 0.075917 0.817405 0.225266 0.054 Uiso 0.512(9) 1 calc R U P B 1
H11L H 0.078814 0.745880 0.194899 0.054 Uiso 0.512(9) 1 calc R U P B 1
C117 C 0.1738(13) 0.7833(8) 0.2749(6) 0.038(3) Uani 0.512(9) 1 d . U P B 1
H11M H 0.210734 0.825559 0.300636 0.046 Uiso 0.512(9) 1 calc R U P B 1
H11N H 0.116196 0.767005 0.291425 0.046 Uiso 0.512(9) 1 calc R U P B 1
C12A C 0.2481(14) 0.7659(9) 0.2905(8) 0.035(3) Uani 0.488(9) 1 d . U P B 2
H12A H 0.234655 0.805113 0.316199 0.042 Uiso 0.488(9) 1 calc R U P B 2
C13A C 0.3401(17) 0.7830(10) 0.2620(8) 0.043(3) Uani 0.488(9) 1 d . U P B 2
H13A H 0.363532 0.744692 0.242463 0.052 Uiso 0.488(9) 1 calc R U P B 2
H13B H 0.402474 0.811325 0.290850 0.052 Uiso 0.488(9) 1 calc R U P B 2
C14A C 0.3057(15) 0.8148(9) 0.2200(7) 0.047(3) Uani 0.488(9) 1 d . U P B 2
H14A H 0.290763 0.855683 0.240077 0.056 Uiso 0.488(9) 1 calc R U P B 2
H14B H 0.365590 0.822222 0.201109 0.056 Uiso 0.488(9) 1 calc R U P B 2
C15A C 0.2047(17) 0.7744(10) 0.1763(8) 0.050(3) Uani 0.488(9) 1 d . U P B 2
H15D H 0.183131 0.795952 0.150303 0.060 Uiso 0.488(9) 1 calc R U P B 2
H15E H 0.220171 0.734282 0.154698 0.060 Uiso 0.488(9) 1 calc R U P B 2
C16A C 0.116(2) 0.7630(10) 0.2053(9) 0.047(3) Uani 0.488(9) 1 d . U P B 2
H16A H 0.050554 0.736570 0.177277 0.056 Uiso 0.488(9) 1 calc R U P B 2
H16B H 0.097794 0.803232 0.224760 0.056 Uiso 0.488(9) 1 calc R U P B 2
C17A C 0.1442(14) 0.7305(8) 0.2484(7) 0.039(3) Uani 0.488(9) 1 d . U P B 2
H17A H 0.084392 0.727289 0.268185 0.047 Uiso 0.488(9) 1 calc R U P B 2
H17B H 0.151776 0.687786 0.228403 0.047 Uiso 0.488(9) 1 calc R U P B 2
S1 S 0.88557(16) 0.81858(10) 0.08386(9) 0.0431(5) Uani 1 1 d . U . . .
O9 O 0.9561(6) 0.8170(3) 0.1311(3) 0.079(2) Uani 1 1 d . U . . .
O10 O 0.7862(5) 0.7732(3) 0.0651(2) 0.0469(14) Uani 1 1 d . U . . .
O11 O 0.8751(4) 0.8794(2) 0.0851(2) 0.0410(13) Uani 1 1 d . U . . .
C118 C 0.9518(18) 0.7930(12) 0.0210(9) 0.063(2) Uani 0.605(4) 1 d . U P C 1
F1 F 0.8800(9) 0.7927(6) -0.0258(5) 0.068(3) Uani 0.605(4) 1 d . U P C 1
F2 F 0.9624(9) 0.7362(6) 0.0080(5) 0.075(3) Uani 0.605(4) 1 d . U P C 1
F3 F 1.0427(9) 0.8307(6) 0.0260(5) 0.070(3) Uani 0.605(4) 1 d . U P C 1
C18A C 0.961(3) 0.7920(19) 0.0385(12) 0.064(2) Uani 0.395(4) 1 d . U P C 2
F1A F 0.9221(14) 0.7918(10) -0.0126(9) 0.069(3) Uani 0.395(4) 1 d . U P C 2
F2A F 0.9790(15) 0.7354(9) 0.0365(8) 0.072(3) Uani 0.395(4) 1 d . U P C 2
F3A F 1.0612(13) 0.8291(9) 0.0542(7) 0.066(3) Uani 0.395(4) 1 d . U P C 2
S2 S 1.0490(2) 0.87044(16) 0.38328(12) 0.0675(7) Uani 1 1 d . U . . .
C119 C 0.9536(12) 0.9072(8) 0.4210(7) 0.095(2) Uani 1 1 d . U . . .
O12 O 1.0525(5) 0.8175(3) 0.3996(3) 0.0602(16) Uani 1 1 d . U . . .
O13 O 1.1481(6) 0.9175(4) 0.4055(3) 0.083(2) Uani 1 1 d . U . . .
O14 O 1.0021(7) 0.8599(5) 0.3267(3) 0.090(2) Uani 1 1 d . U . . .
F4 F 0.9420(8) 0.9583(4) 0.4128(4) 0.126(3) Uani 1 1 d . U . . .
F5 F 0.9851(8) 0.9184(4) 0.4749(4) 0.117(2) Uani 1 1 d . U . . .
F6 F 0.8559(6) 0.8684(4) 0.4045(4) 0.109(2) Uani 1 1 d . U . . .
S3 S 1.0500(3) 0.3790(3) 0.3893(2) 0.0490(9) Uani 0.605(4) 1 d . U P C 1
C120 C 0.9720(19) 0.4150(11) 0.4369(10) 0.066(2) Uani 0.605(4) 1 d . U P C 1
O15 O 1.1536(10) 0.4210(6) 0.4122(6) 0.057(2) Uani 0.605(4) 1 d . U P C 1
O16 O 0.9938(9) 0.3789(6) 0.3374(5) 0.0574(19) Uani 0.605(4) 1 d . U P C 1
O17 O 1.0471(10) 0.3182(6) 0.3925(6) 0.048(2) Uani 0.605(4) 1 d . U P C 1
F7 F 0.8706(8) 0.3786(5) 0.4239(5) 0.073(2) Uani 0.605(4) 1 d . U P C 1
F8 F 0.9611(9) 0.4704(5) 0.4392(5) 0.079(2) Uani 0.605(4) 1 d . U P C 1
F9 F 1.0118(9) 0.4161(6) 0.4893(5) 0.077(2) Uani 0.605(4) 1 d . U P C 1
S3A S 1.0626(5) 0.3452(4) 0.3686(3) 0.0459(12) Uani 0.395(4) 1 d . U P C 2
C20A C 0.958(2) 0.3829(14) 0.3888(12) 0.0614(19) Uani 0.395(4) 1 d . U P C 2
O15A O 1.1608(16) 0.3925(9) 0.3994(9) 0.055(3) Uani 0.395(4) 1 d . U P C 2
O16A O 1.0463(13) 0.3339(8) 0.3090(7) 0.057(3) Uani 0.395(4) 1 d . U P C 2
O17A O 1.0507(16) 0.2913(9) 0.3852(9) 0.045(3) Uani 0.395(4) 1 d . U P C 2
F7A F 0.8600(13) 0.3440(9) 0.3636(8) 0.082(3) Uani 0.395(4) 1 d . U P C 2
F8A F 0.9607(12) 0.4354(7) 0.3771(7) 0.068(2) Uani 0.395(4) 1 d . U P C 2
F9A F 0.9642(17) 0.3965(9) 0.4444(9) 0.074(2) Uani 0.395(4) 1 d . U P C 2
S4 S 0.8247(3) 0.36364(19) 0.12547(15) 0.0346(8) Uani 0.538(4) 1 d . U P A 1
C121 C 0.8645(15) 0.2874(9) 0.1148(8) 0.0613(18) Uani 0.538(4) 1 d . U P A 1
O18 O 0.8849(9) 0.3930(5) 0.0964(5) 0.049(2) Uani 0.538(4) 1 d . U P A 1
O19 O 0.8522(10) 0.3953(6) 0.1844(5) 0.044(2) Uani 0.538(4) 1 d . U P A 1
O20 O 0.706(3) 0.3468(16) 0.1027(19) 0.036(3) Uani 0.538(4) 1 d . U P A 1
F10 F 0.8072(11) 0.2604(6) 0.1433(5) 0.075(3) Uani 0.538(4) 1 d . U P A 1
F11 F 0.9677(9) 0.2988(6) 0.1370(6) 0.082(3) Uani 0.538(4) 1 d . U P A 1
F12 F 0.8394(10) 0.2555(6) 0.0627(6) 0.081(2) Uani 0.538(4) 1 d . U P A 1
S4A S 0.8036(4) 0.3234(3) 0.1259(2) 0.0455(10) Uani 0.462(4) 1 d . U P A 2
C21A C 0.8886(17) 0.3178(11) 0.0787(9) 0.0590(19) Uani 0.462(4) 1 d . U P A 2
O18A O 0.7799(15) 0.2526(9) 0.1197(7) 0.070(3) Uani 0.462(4) 1 d . U P A 2
O19A O 0.717(3) 0.3411(19) 0.102(2) 0.037(3) Uani 0.462(4) 1 d . U P A 2
O20A O 0.8682(12) 0.3696(7) 0.1768(6) 0.044(2) Uani 0.462(4) 1 d . U P A 2
F10A F 0.9127(11) 0.3736(7) 0.0711(6) 0.072(3) Uani 0.462(4) 1 d . U P A 2
F11A F 0.8400(10) 0.2749(6) 0.0272(5) 0.067(3) Uani 0.462(4) 1 d . U P A 2
F12A F 0.9743(11) 0.2941(7) 0.0954(6) 0.080(3) Uani 0.462(4) 1 d . 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 0.0033 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'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O4 Dy1 O3 175.28(16) . . ?
O4 Dy1 O2 89.04(15) . . ?
O3 Dy1 O2 87.75(15) . . ?
O4 Dy1 O1 94.42(17) . . ?
O3 Dy1 O1 89.55(18) . . ?
O2 Dy1 O1 100.11(15) . . ?
O4 Dy1 N3 88.03(16) . . ?
O3 Dy1 N3 91.38(17) . . ?
O2 Dy1 N3 130.05(16) . . ?
O1 Dy1 N3 129.84(15) . . ?
O4 Dy1 N2 92.42(15) . . ?
O3 Dy1 N2 91.55(16) . . ?
O2 Dy1 N2 165.39(17) . . ?
O1 Dy1 N2 65.29(16) . . ?
N3 Dy1 N2 64.55(17) . . ?
O4 Dy1 N4 88.13(16) . . ?
O3 Dy1 N4 87.38(17) . . ?
O2 Dy1 N4 65.15(16) . . ?
O1 Dy1 N4 165.03(16) . . ?
N3 Dy1 N4 64.92(16) . . ?
N2 Dy1 N4 129.42(17) . . ?
O3 P1 C28 108.4(3) . . ?
O3 P1 C22 108.5(3) . . ?
C28 P1 C22 107.9(3) . . ?
O3 P1 C34 110.1(4) . . ?
C28 P1 C34 111.8(4) . . ?
C22 P1 C34 110.0(5) . . ?
O4 P2 C52A 114.1(8) . . ?
O4 P2 C40 110.0(3) . . ?
C52A P2 C40 105.9(11) . . ?
O4 P2 C46 108.7(3) . . ?
C52A P2 C46 106.7(9) . . ?
C40 P2 C46 111.4(4) . . ?
O4 P2 C52 104.8(7) . . ?
C40 P2 C52 109.9(8) . . ?
C46 P2 C52 112.0(8) . . ?
C6 O1 Dy1 120.0(4) . . ?
C16 O2 Dy1 120.6(4) . . ?
P1 O3 Dy1 160.7(3) . . ?
P2 O4 Dy1 173.9(3) . . ?
C6 N1 N2 108.6(5) . . ?
C8 N2 N1 117.0(5) . . ?
C8 N2 Dy1 124.4(4) . . ?
N1 N2 Dy1 118.6(3) . . ?
C13 N3 C9 117.5(5) . . ?
C13 N3 Dy1 121.3(4) . . ?
C9 N3 Dy1 121.0(4) . . ?
C14 N4 N5 119.3(5) . . ?
C14 N4 Dy1 122.8(4) . . ?
N5 N4 Dy1 117.9(4) . . ?
C16 N5 N4 108.9(5) . . ?
C2 N6 C3 120.8(6) . . ?
C20 N7 C19 118.0(6) . . ?
C2 C1 C5 119.4(6) . . ?
N6 C2 C1 120.9(6) . . ?
N6 C3 C4 120.6(6) . . ?
C5 C4 C3 119.8(6) . . ?
C4 C5 C1 118.4(6) . . ?
C4 C5 C6 118.9(6) . . ?
C1 C5 C6 122.7(6) . . ?
O1 C6 N1 127.5(6) . . ?
O1 C6 C5 117.5(5) . . ?
N1 C6 C5 114.9(5) . . ?
N2 C8 C9 114.6(5) . . ?
N2 C8 C7 124.4(6) . . ?
C9 C8 C7 121.0(5) . . ?
N3 C9 C10 122.1(6) . . ?
N3 C9 C8 115.3(5) . . ?
C10 C9 C8 122.6(5) . . ?
C11 C10 C9 118.9(6) . . ?
C10 C11 C12 119.9(6) . . ?
C13 C12 C11 118.7(6) . . ?
N3 C13 C12 122.8(6) . . ?
N3 C13 C14 115.3(5) . . ?
C12 C13 C14 121.8(6) . . ?
N4 C14 C13 115.4(6) . . ?
N4 C14 C15 124.7(6) . . ?
C13 C14 C15 119.9(6) . . ?
O2 C16 N5 127.4(5) . . ?
O2 C16 C17 116.0(5) . . ?
N5 C16 C17 116.6(5) . . ?
C18 C17 C21 118.1(6) . . ?
C18 C17 C16 118.5(6) . . ?
C21 C17 C16 123.4(6) . . ?
C17 C18 C19 119.9(6) . . ?
N7 C19 C18 122.0(7) . . ?
N7 C20 C21 123.6(7) . . ?
C20 C21 C17 118.5(7) . . ?
C23 C22 C27 109.5(6) . . ?
C23 C22 P1 114.2(6) . . ?
C27 C22 P1 115.8(6) . . ?
C24 C23 C22 111.0(8) . . ?
C23 C24 C25 111.5(9) . . ?
C26 C25 C24 111.4(8) . . ?
C25 C26 C27 112.5(8) . . ?
C26 C27 C22 111.2(7) . . ?
C33 C28 C29 110.1(6) . . ?
C33 C28 P1 109.9(5) . . ?
C29 C28 P1 109.8(5) . . ?
C30 C29 C28 112.0(6) . . ?
C31 C30 C29 111.8(6) . . ?
C32 C31 C30 110.4(6) . . ?
C31 C32 C33 112.4(7) . . ?
C32 C33 C28 112.1(6) . . ?
C39 C34 C35 119.4(9) . . ?
C39 C34 P1 114.2(7) . . ?
C35 C34 P1 117.8(6) . . ?
C34 C35 C36 114.2(8) . . ?
C37 C36 C35 114.4(10) . . ?
C36 C37 C38 112.0(11) . . ?
C39 C38 C37 110.5(10) . . ?
C34 C39 C38 114.7(10) . . ?
C45 C40 C41 109.3(6) . . ?
C45 C40 P2 111.6(6) . . ?
C41 C40 P2 110.7(5) . . ?
C42 C41 C40 112.3(7) . . ?
C43 C42 C41 112.8(7) . . ?
C42 C43 C44 111.2(8) . . ?
C43 C44 C45 111.7(7) . . ?
C44 C45 C40 112.3(8) . . ?
C47 C46 C51 112.5(7) . . ?
C47 C46 P2 112.5(5) . . ?
C51 C46 P2 113.8(6) . . ?
C46 C47 C48 110.2(7) . . ?
C49 C48 C47 111.8(8) . . ?
C50 C49 C48 110.8(8) . . ?
C49 C50 C51 112.8(8) . . ?
C50 C51 C46 109.7(7) . . ?
C53 C52 C57 113.3(18) . . ?
C53 C52 P2 110.7(16) . . ?
C57 C52 P2 118.4(12) . . ?
C52 C53 C54 110.2(14) . . ?
C55 C54 C53 110.3(12) . . ?
C56 C55 C54 111.2(13) . . ?
C55 C56 C57 112.2(12) . . ?
C52 C57 C56 110.1(13) . . ?
C53A C52A C57A 107.1(17) . . ?
C53A C52A P2 108.1(17) . . ?
C57A C52A P2 112.8(18) . . ?
C54A C53A C52A 113.1(16) . . ?
C55A C54A C53A 110.3(14) . . ?
C54A C55A C56A 112.0(15) . . ?
C55A C56A C57A 111.6(15) . . ?
C56A C57A C52A 109.6(15) . . ?
O8 Dy2 O7 175.11(19) . . ?
O8 Dy2 O5 95.8(2) . . ?
O7 Dy2 O5 88.9(2) . . ?
O8 Dy2 O6 90.11(17) . . ?
O7 Dy2 O6 90.61(18) . . ?
O5 Dy2 O6 98.80(17) . . ?
O8 Dy2 N10 87.18(17) . . ?
O7 Dy2 N10 88.68(18) . . ?
O5 Dy2 N10 130.38(17) . . ?
O6 Dy2 N10 130.78(17) . . ?
O8 Dy2 N9 90.74(18) . . ?
O7 Dy2 N9 89.9(2) . . ?
O5 Dy2 N9 65.59(18) . . ?
O6 Dy2 N9 164.37(17) . . ?
N10 Dy2 N9 64.85(18) . . ?
O8 Dy2 N11 86.74(18) . . ?
O7 Dy2 N11 89.2(2) . . ?
O5 Dy2 N11 164.01(18) . . ?
O6 Dy2 N11 65.36(16) . . ?
N10 Dy2 N11 65.42(17) . . ?
N9 Dy2 N11 130.27(18) . . ?
O7 P3 C94 110.3(4) . . ?
O7 P3 C82 108.7(4) . . ?
C94 P3 C82 109.1(5) . . ?
O7 P3 C88 108.2(3) . . ?
C94 P3 C88 113.7(4) . . ?
C82 P3 C88 106.7(4) . . ?
O8 P4 C12A 119.1(7) . . ?
O8 P4 C100 109.8(3) . . ?
C12A P4 C100 106.5(6) . . ?
O8 P4 C106 109.7(3) . . ?
C12A P4 C106 100.3(7) . . ?
C100 P4 C106 111.0(4) . . ?
O8 P4 C112 98.2(7) . . ?
C100 P4 C112 113.0(6) . . ?
C106 P4 C112 114.3(7) . . ?
C66 O5 Dy2 119.7(4) . . ?
C76 O6 Dy2 120.6(4) . . ?
P3 O7 Dy2 160.5(4) . . ?
P4 O8 Dy2 173.6(3) . . ?
C66 N8 N9 109.0(5) . . ?
C68 N9 N8 118.3(5) . . ?
C68 N9 Dy2 123.3(4) . . ?
N8 N9 Dy2 118.3(4) . . ?
C69 N10 C73 115.7(5) . . ?
C69 N10 Dy2 122.1(4) . . ?
C73 N10 Dy2 121.5(4) . . ?
C74 N11 N12 118.8(5) . . ?
C74 N11 Dy2 122.9(4) . . ?
N12 N11 Dy2 118.3(4) . . ?
C76 N12 N11 108.7(5) . . ?
C63 N13 C62 118.9(6) . . ?
C79 N14 C80 120.3(6) . . ?
C65 C61 C62 119.1(7) . . ?
N13 C62 C61 122.4(7) . . ?
N13 C63 C64 121.3(7) . . ?
C63 C64 C65 120.0(7) . . ?
C61 C65 C64 118.3(7) . . ?
C61 C65 C66 122.9(6) . . ?
C64 C65 C66 118.8(6) . . ?
O5 C66 N8 127.3(6) . . ?
O5 C66 C65 116.7(6) . . ?
N8 C66 C65 115.9(6) . . ?
N9 C68 C69 115.0(5) . . ?
N9 C68 C67 124.6(6) . . ?
C69 C68 C67 120.4(5) . . ?
N10 C69 C70 123.8(6) . . ?
N10 C69 C68 114.3(5) . . ?
C70 C69 C68 121.8(6) . . ?
C71 C70 C69 118.7(6) . . ?
C70 C71 C72 119.6(6) . . ?
C73 C72 C71 118.6(6) . . ?
N10 C73 C72 123.5(6) . . ?
N10 C73 C74 114.6(5) . . ?
C72 C73 C74 121.8(5) . . ?
N11 C74 C73 115.0(5) . . ?
N11 C74 C75 124.9(6) . . ?
C73 C74 C75 120.1(5) . . ?
O6 C76 N12 126.9(6) . . ?
O6 C76 C77 116.0(6) . . ?
N12 C76 C77 117.1(6) . . ?
C78 C77 C81 118.3(6) . . ?
C78 C77 C76 118.3(6) . . ?
C81 C77 C76 123.4(6) . . ?
C77 C78 C79 119.1(7) . . ?
N14 C79 C78 121.5(7) . . ?
N14 C80 C81 121.4(7) . . ?
C80 C81 C77 119.4(7) . . ?
C87 C82 C83 108.9(7) . . ?
C87 C82 P3 114.4(6) . . ?
C83 C82 P3 115.0(6) . . ?
C84 C83 C82 110.6(9) . . ?
C83 C84 C85 111.4(10) . . ?
C86 C85 C84 110.6(8) . . ?
C87 C86 C85 112.2(8) . . ?
C86 C87 C82 111.3(8) . . ?
C89 C88 C93 108.8(7) . . ?
C89 C88 P3 112.2(6) . . ?
C93 C88 P3 110.9(5) . . ?
C88 C89 C90 112.5(7) . . ?
C91 C90 C89 112.3(7) . . ?
C90 C91 C92 111.2(7) . . ?
C91 C92 C93 111.4(7) . . ?
C92 C93 C88 111.8(7) . . ?
C95 C94 C99 108.0(8) . . ?
C95 C94 P3 114.3(7) . . ?
C99 C94 P3 110.0(8) . . ?
C96 C95 C94 111.4(8) . . ?
C97 C96 C95 110.2(11) . . ?
C98 C97 C96 111.1(10) . . ?
C97 C98 C99 111.7(10) . . ?
C98 C99 C94 110.8(10) . . ?
C105 C100 C101 108.7(7) . . ?
C105 C100 P4 112.4(6) . . ?
C101 C100 P4 111.2(6) . . ?
C102 C101 C100 112.6(7) . . ?
C103 C102 C101 112.3(8) . . ?
C102 C103 C104 110.9(8) . . ?
C105 C104 C103 112.8(8) . . ?
C104 C105 C100 111.7(8) . . ?
C107 C106 C111 112.8(8) . . ?
C107 C106 P4 113.7(6) . . ?
C111 C106 P4 116.2(6) . . ?
C106 C107 C108 112.0(8) . . ?
C107 C108 C109 110.5(8) . . ?
C110 C109 C108 111.8(9) . . ?
C109 C110 C111 113.2(8) . . ?
C110 C111 C106 111.0(8) . . ?
C117 C112 C113 111.8(14) . . ?
C117 C112 P4 114.7(13) . . ?
C113 C112 P4 115.3(11) . . ?
C112 C113 C114 110.7(15) . . ?
C115 C114 C113 110.4(15) . . ?
C114 C115 C116 113.1(16) . . ?
C117 C116 C115 109.7(16) . . ?
C112 C117 C116 111.4(15) . . ?
C17A C12A C13A 111.7(15) . . ?
C17A C12A P4 113.9(12) . . ?
C13A C12A P4 104.8(12) . . ?
C12A C13A C14A 112.5(16) . . ?
C15A C14A C13A 111.2(16) . . ?
C16A C15A C14A 108.9(16) . . ?
C15A C16A C17A 113.2(18) . . ?
C12A C17A C16A 112.1(15) . . ?
O9 S1 O11 114.8(4) . . ?
O9 S1 O10 115.4(4) . . ?
O11 S1 O10 114.5(4) . . ?
O9 S1 C18A 95.8(12) . . ?
O11 S1 C18A 108.7(15) . . ?
O10 S1 C18A 105.1(12) . . ?
O9 S1 C118 107.9(8) . . ?
O11 S1 C118 100.7(9) . . ?
O10 S1 C118 101.0(7) . . ?
F2 C118 F3 111.3(19) . . ?
F2 C118 F1 103.4(16) . . ?
F3 C118 F1 107.5(19) . . ?
F2 C118 S1 113.1(17) . . ?
F3 C118 S1 113.3(14) . . ?
F1 C118 S1 107.5(14) . . ?
F1A C18A F3A 105(3) . . ?
F1A C18A F2A 111(2) . . ?
F3A C18A F2A 104(3) . . ?
F1A C18A S1 113(2) . . ?
F3A C18A S1 111(2) . . ?
F2A C18A S1 112(3) . . ?
O12 S2 O14 117.8(6) . . ?
O12 S2 O13 113.1(5) . . ?
O14 S2 O13 114.3(5) . . ?
O12 S2 C119 103.2(5) . . ?
O14 S2 C119 102.9(7) . . ?
O13 S2 C119 103.0(7) . . ?
F4 C119 F5 109.7(15) . . ?
F4 C119 F6 107.7(12) . . ?
F5 C119 F6 106.8(12) . . ?
F4 C119 S2 112.5(10) . . ?
F5 C119 S2 110.0(10) . . ?
F6 C119 S2 109.9(12) . . ?
O16 S3 O17 114.1(8) . . ?
O16 S3 O15 116.3(7) . . ?
O17 S3 O15 114.4(8) . . ?
O16 S3 C120 102.6(9) . . ?
O17 S3 C120 106.1(9) . . ?
O15 S3 C120 101.1(10) . . ?
F8 C120 F7 107.1(18) . . ?
F8 C120 F9 109(2) . . ?
F7 C120 F9 103.1(15) . . ?
F8 C120 S3 116.2(14) . . ?
F7 C120 S3 109.7(17) . . ?
F9 C120 S3 110.6(15) . . ?
O17A S3A O16A 116.8(12) . . ?
O17A S3A O15A 113.6(12) . . ?
O16A S3A O15A 111.5(11) . . ?
O17A S3A C20A 106.5(12) . . ?
O16A S3A C20A 103.5(12) . . ?
O15A S3A C20A 103.3(13) . . ?
F8A C20A F7A 109(2) . . ?
F8A C20A F9A 109(2) . . ?
F7A C20A F9A 106(2) . . ?
F8A C20A S3A 113.3(18) . . ?
F7A C20A S3A 110(2) . . ?
F9A C20A S3A 109.6(18) . . ?
O18 S4 O19 113.3(8) . . ?
O18 S4 O20 114(2) . . ?
O19 S4 O20 113.0(18) . . ?
O18 S4 C121 105.9(9) . . ?
O19 S4 C121 104.9(8) . . ?
O20 S4 C121 104.4(14) . . ?
F11 C121 F12 114.4(18) . . ?
F11 C121 F10 109.5(18) . . ?
F12 C121 F10 111.2(16) . . ?
F11 C121 S4 107.7(13) . . ?
F12 C121 S4 108.5(15) . . ?
F10 C121 S4 105.0(14) . . ?
O20A S4A O19A 114.9(19) . . ?
O20A S4A O18A 120.3(10) . . ?
O19A S4A O18A 113.2(19) . . ?
O20A S4A C21A 104.0(10) . . ?
O19A S4A C21A 104(2) . . ?
O18A S4A C21A 96.6(11) . . ?
F10A C21A F11A 106.1(19) . . ?
F10A C21A F12A 116.9(18) . . ?
F11A C21A F12A 103.4(17) . . ?
F10A C21A S4A 109.1(15) . . ?
F11A C21A S4A 112.1(15) . . ?
F12A C21A S4A 109.2(17) . . ?
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 O4 2.221(4) . ?
Dy1 O3 2.224(4) . ?
Dy1 O2 2.273(4) . ?
Dy1 O1 2.303(4) . ?
Dy1 N3 2.433(5) . ?
Dy1 N2 2.454(5) . ?
Dy1 N4 2.460(5) . ?
P1 O3 1.509(5) . ?
P1 C28 1.809(7) . ?
P1 C22 1.815(8) . ?
P1 C34 1.833(8) . ?
P2 O4 1.517(4) . ?
P2 C52A 1.74(3) . ?
P2 C40 1.814(8) . ?
P2 C46 1.837(8) . ?
P2 C52 1.91(2) . ?
O1 C6 1.273(7) . ?
O2 C16 1.267(7) . ?
N1 C6 1.323(8) . ?
N1 N2 1.411(7) . ?
N2 C8 1.287(8) . ?
N3 C13 1.352(8) . ?
N3 C9 1.379(8) . ?
N4 C14 1.290(8) . ?
N4 N5 1.396(7) . ?
N5 C16 1.312(8) . ?
N6 C2 1.335(9) . ?
N6 C3 1.339(9) . ?
N7 C20 1.326(10) . ?
N7 C19 1.328(9) . ?
C1 C2 1.376(9) . ?
C1 C5 1.391(9) . ?
C3 C4 1.379(10) . ?
C4 C5 1.381(9) . ?
C5 C6 1.497(9) . ?
C7 C8 1.507(8) . ?
C8 C9 1.485(9) . ?
C9 C10 1.385(9) . ?
C10 C11 1.380(9) . ?
C11 C12 1.387(9) . ?
C12 C13 1.385(9) . ?
C13 C14 1.493(9) . ?
C14 C15 1.498(9) . ?
C16 C17 1.503(8) . ?
C17 C18 1.361(10) . ?
C17 C21 1.389(9) . ?
C18 C19 1.389(9) . ?
C20 C21 1.374(10) . ?
C22 C23 1.545(10) . ?
C22 C27 1.553(11) . ?
C23 C24 1.525(14) . ?
C24 C25 1.528(14) . ?
C25 C26 1.511(13) . ?
C26 C27 1.524(12) . ?
C28 C33 1.532(9) . ?
C28 C29 1.546(10) . ?
C29 C30 1.527(9) . ?
C30 C31 1.514(11) . ?
C31 C32 1.512(12) . ?
C32 C33 1.522(10) . ?
C34 C39 1.443(14) . ?
C34 C35 1.466(12) . ?
C35 C36 1.506(13) . ?
C36 C37 1.448(17) . ?
C37 C38 1.558(16) . ?
C38 C39 1.527(14) . ?
C40 C45 1.530(12) . ?
C40 C41 1.535(10) . ?
C41 C42 1.513(11) . ?
C42 C43 1.511(13) . ?
C43 C44 1.517(12) . ?
C44 C45 1.525(11) . ?
C46 C47 1.526(12) . ?
C46 C51 1.551(10) . ?
C47 C48 1.544(11) . ?
C48 C49 1.528(13) . ?
C49 C50 1.522(14) . ?
C50 C51 1.529(12) . ?
C52 C53 1.52(3) . ?
C52 C57 1.52(3) . ?
C53 C54 1.560(19) . ?
C54 C55 1.53(2) . ?
C55 C56 1.51(2) . ?
C56 C57 1.524(18) . ?
C52A C53A 1.53(2) . ?
C52A C57A 1.59(3) . ?
C53A C54A 1.53(2) . ?
C54A C55A 1.52(3) . ?
C55A C56A 1.52(3) . ?
C56A C57A 1.55(2) . ?
Dy2 O8 2.221(5) . ?
Dy2 O7 2.225(6) . ?
Dy2 O5 2.276(5) . ?
Dy2 O6 2.277(4) . ?
Dy2 N10 2.399(5) . ?
Dy2 N9 2.451(5) . ?
Dy2 N11 2.457(5) . ?
P3 O7 1.512(6) . ?
P3 C94 1.814(11) . ?
P3 C82 1.818(9) . ?
P3 C88 1.823(8) . ?
P4 O8 1.512(6) . ?
P4 C12A 1.811(17) . ?
P4 C100 1.820(8) . ?
P4 C106 1.830(8) . ?
P4 C112 1.875(16) . ?
O5 C66 1.291(8) . ?
O6 C76 1.288(8) . ?
N8 C66 1.310(9) . ?
N8 N9 1.395(7) . ?
N9 C68 1.289(8) . ?
N10 C69 1.372(8) . ?
N10 C73 1.378(8) . ?
N11 C74 1.288(8) . ?
N11 N12 1.410(7) . ?
N12 C76 1.315(8) . ?
N13 C63 1.339(10) . ?
N13 C62 1.337(10) . ?
N14 C79 1.321(9) . ?
N14 C80 1.325(10) . ?
C61 C65 1.373(10) . ?
C61 C62 1.382(10) . ?
C63 C64 1.378(10) . ?
C64 C65 1.387(10) . ?
C65 C66 1.499(9) . ?
C67 C68 1.497(9) . ?
C68 C69 1.486(9) . ?
C69 C70 1.386(8) . ?
C70 C71 1.386(9) . ?
C71 C72 1.396(9) . ?
C72 C73 1.387(9) . ?
C73 C74 1.499(8) . ?
C74 C75 1.501(9) . ?
C76 C77 1.478(8) . ?
C77 C78 1.381(10) . ?
C77 C81 1.381(10) . ?
C78 C79 1.392(9) . ?
C80 C81 1.384(10) . ?
C82 C87 1.540(11) . ?
C82 C83 1.548(11) . ?
C83 C84 1.534(15) . ?
C84 C85 1.549(15) . ?
C85 C86 1.533(13) . ?
C86 C87 1.517(12) . ?
C88 C89 1.523(11) . ?
C88 C93 1.542(10) . ?
C89 C90 1.529(11) . ?
C90 C91 1.511(12) . ?
C91 C92 1.514(11) . ?
C92 C93 1.524(10) . ?
C94 C95 1.551(14) . ?
C94 C99 1.554(12) . ?
C95 C96 1.539(16) . ?
C96 C97 1.524(15) . ?
C97 C98 1.510(18) . ?
C98 C99 1.532(17) . ?
C100 C105 1.520(11) . ?
C100 C101 1.536(10) . ?
C101 C102 1.523(13) . ?
C102 C103 1.491(15) . ?
C103 C104 1.519(13) . ?
C104 C105 1.514(13) . ?
C106 C107 1.496(12) . ?
C106 C111 1.525(12) . ?
C107 C108 1.533(12) . ?
C108 C109 1.534(14) . ?
C109 C110 1.494(14) . ?
C110 C111 1.520(12) . ?
C112 C117 1.50(2) . ?
C112 C113 1.53(2) . ?
C113 C114 1.56(2) . ?
C114 C115 1.47(3) . ?
C115 C116 1.57(3) . ?
C116 C117 1.52(2) . ?
C12A C17A 1.52(2) . ?
C12A C13A 1.55(3) . ?
C13A C14A 1.55(3) . ?
C14A C15A 1.54(3) . ?
C15A C16A 1.49(3) . ?
C16A C17A 1.56(3) . ?
S1 O9 1.424(7) . ?
S1 O11 1.426(6) . ?
S1 O10 1.430(6) . ?
S1 C18A 1.67(4) . ?
S1 C118 1.92(2) . ?
C118 F2 1.29(3) . ?
C118 F3 1.31(3) . ?
C118 F1 1.41(2) . ?
C18A F1A 1.34(4) . ?
C18A F3A 1.35(4) . ?
C18A F2A 1.35(4) . ?
S2 O12 1.422(7) . ?
S2 O14 1.429(8) . ?
S2 O13 1.446(8) . ?
S2 C119 1.826(15) . ?
C119 F4 1.292(15) . ?
C119 F5 1.322(17) . ?
C119 F6 1.346(16) . ?
S3 O16 1.429(11) . ?
S3 O17 1.430(12) . ?
S3 O15 1.437(13) . ?
S3 C120 1.79(3) . ?
C120 F8 1.30(2) . ?
C120 F7 1.37(3) . ?
C120 F9 1.37(2) . ?
S3A O17A 1.434(18) . ?
S3A O16A 1.461(17) . ?
S3A O15A 1.47(2) . ?
S3A C20A 1.77(3) . ?
C20A F8A 1.34(3) . ?
C20A F7A 1.36(3) . ?
C20A F9A 1.36(3) . ?
S4 O18 1.399(13) . ?
S4 O19 1.432(13) . ?
S4 O20 1.49(3) . ?
S4 C121 1.86(2) . ?
C121 F11 1.31(2) . ?
C121 F12 1.28(2) . ?
C121 F10 1.33(2) . ?
S4A O20A 1.443(14) . ?
S4A O19A 1.38(4) . ?
S4A O18A 1.57(2) . ?
S4A C21A 1.74(2) . ?
C21A F10A 1.36(3) . ?
C21A F11A 1.37(2) . ?
C21A F12A 1.38(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6 N13 0.88 1.80 2.677(8) 174.5 2_665 yes
C2 H2 S1 0.95 2.92 3.798(7) 153.9 2_665 yes
C2 H2 O10 0.95 2.42 3.208(9) 139.8 2_665 yes
C2 H2 O11 0.95 2.57 3.429(9) 151.0 2_665 yes
C3 H3 O20^a 0.95 2.25 3.15(4) 158.6 . yes
C3 H3 S4A^b 0.95 2.78 3.710(9) 165.2 . yes
C3 H3 O18A^b 0.95 2.47 3.186(19) 132.6 . yes
C3 H3 O19A^b 0.95 2.22 3.14(4) 163.7 . yes
C10 H10 O11 0.95 2.60 3.520(8) 163.5 1_445 yes
C12 H12 S2 0.95 3.01 3.851(7) 148.7 1_445 yes
C12 H12 O13 0.95 2.42 3.352(10) 168.6 1_445 yes
C12 H12 O14 0.95 2.66 3.252(10) 121.0 1_445 yes
C15 H15A O13 0.98 2.65 3.362(11) 130.2 1_445 yes
C19 H19 O17^a 0.95 2.31 3.214(14) 158.0 . yes
C19 H19 O17A^b 0.95 2.20 3.01(2) 143.1 . yes
C20 H20 O12 0.95 2.47 3.313(10) 147.3 2_766 yes
C23 H23A O2 0.99 2.54 3.525(10) 171.7 . yes
C40 H40 O17A^b 1.00 2.27 3.230(19) 161.4 1_455 yes
C47 H47A O2 0.99 2.54 3.512(9) 166.4 . yes
C51 H51A O15A^b 0.99 2.40 3.27(2) 145.3 1_455 yes
C53^a H53A^a O1 0.99 2.64 3.615(15) 166.8 . yes
C52A^b H52A^b O16A^b 1.00 2.56 3.48(4) 153.7 1_455 yes
N14 H14 N7 0.88 1.82 2.695(7) 171.2 2_766 yes
C62 H62 O20^a 0.95 2.34 3.19(5) 148.4 2_665 yes
C62 H62 O19A^b 0.95 2.35 3.23(5) 153.0 2_665 yes
C63 H63 O10 0.95 2.23 3.120(10) 155.7 . yes
C67 H67A F10A^b 0.98 2.60 3.367(14) 135.0 1_455 yes
C70 H70 S4^a 0.95 2.94 3.768(7) 146.2 1_455 yes
C70 H70 O18^a 0.95 2.56 3.480(13) 163.8 1_455 yes
C70 H70 O19^a 0.95 2.45 3.076(14) 123.7 1_455 yes
C70 H70 O20A^b 0.95 2.54 3.131(16) 120.5 1_455 yes
C72 H72 S3^a 0.95 2.94 3.779(7) 147.9 1_455 yes
C72 H72 O15^a 0.95 2.37 3.314(15) 174.2 1_455 yes
C72 H72 O16^a 0.95 2.65 3.219(12) 118.8 1_455 yes
C72 H72 O15A^b 0.95 2.48 3.41(2) 167.5 1_455 yes
C79 H79 O12 0.95 2.20 3.126(10) 163.2 . yes
C80 H80 O17^a 0.95 2.30 3.208(16) 159.3 2_766 yes
C80 H80 F9^a 0.95 2.64 3.200(14) 118.2 2_766 yes
C80 H80 O17A^b 0.95 2.38 3.21(2) 145.7 2_766 yes
C83 H83A O6 0.99 2.59 3.563(11) 166.1 . yes
C87 H87A S4^a 0.99 2.81 3.567(11) 133.6 . yes
C94 H94 S4^a 1.00 2.99 3.876(10) 148.4 . yes
C94 H94 O19^a 1.00 2.25 3.221(16) 162.9 . yes
C100 H100 O12 1.00 2.55 3.548(10) 176.2 1_455 yes
C107 H10K O6 0.99 2.61 3.583(11) 168.9 . yes
C113^a H11E^a O5 0.99 2.48 3.44(2) 161.4 . yes
