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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/7/24/99/7249970.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_7249970
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         'C75 H64 Dy N7 O5 P3, 3(C F3 O3 S)'
_chemical_formula_sum            'C78 H64 Dy F9 N7 O14 P3 S3'
_chemical_formula_weight         1845.95
_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                100.909(2)
_cell_angle_beta                 95.649(2)
_cell_angle_gamma                114.947(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9596(4)
_cell_length_b                   13.7413(3)
_cell_length_c                   25.0477(7)
_cell_measurement_reflns_used    14544
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.8300
_cell_measurement_theta_min      2.0810
_cell_volume                     3890.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_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  0.0585
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.686
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       prism
_exptl_crystal_F_000             1866
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.243
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         19321
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0412
_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)+(0.0398P)²+2.3112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16064
_reflns_number_total             19321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00066a2.cif
_cod_data_source_block           Dypyr1
_cod_depositor_comments
'Adding full bibliography for 7249970--7249973.cif.'
_cod_database_code               7249970
_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   0.637
_shelx_estimated_absorpt_t_max   0.916
_oxdiff_exptl_absorpt_empirical_full_min 0.499
_oxdiff_exptl_absorpt_empirical_full_max 1.344
_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 0.13352(2) 0.66262(2) 0.26911(2) 0.01344(4) Uani 1 1 d . . . . .
N1 N -0.1018(2) 0.4938(2) 0.31087(11) 0.0249(6) Uani 1 1 d . . . . .
H1N H -0.149(2) 0.4749(8) 0.3313(9) 0.030 Uiso 1 1 calc R U . . .
N2 N 0.0172(2) 0.5468(2) 0.33034(10) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.2438(2) 0.64902(18) 0.35642(10) 0.0163(5) Uani 1 1 d . . . . .
N4 N 0.3512(2) 0.76272(18) 0.28833(9) 0.0148(5) Uani 1 1 d . . . . .
N5 N 0.40393(19) 0.82661(18) 0.25244(10) 0.0166(5) Uani 1 1 d . . . . .
N6 N -0.4927(2) 0.2817(2) 0.17618(13) 0.0322(7) Uani 1 1 d . . . . .
N7 N 0.4398(2) 0.9943(2) 0.09340(12) 0.0288(6) Uani 1 1 d . . . . .
H7N H 0.4600(10) 1.0312(17) 0.0717(10) 0.035 Uiso 1 1 calc R U . . .
O1 O -0.06140(17) 0.51190(16) 0.22724(8) 0.0223(4) Uani 1 1 d . . . . .
O2 O 0.21542(16) 0.74516(15) 0.20148(8) 0.0162(4) Uani 1 1 d . . . . .
O3 O 0.16692(17) 0.52561(15) 0.22097(8) 0.0206(4) Uani 1 1 d . . . . .
O4 O 0.16879(16) 0.81851(15) 0.33523(8) 0.0175(4) Uani 1 1 d . . . . .
O5 O 0.01080(16) 0.72664(15) 0.23185(8) 0.0172(4) Uani 1 1 d . . . . .
P1 P 0.20248(7) 0.44069(6) 0.19353(3) 0.01818(15) Uani 1 1 d . . . . .
P2 P 0.19392(6) 0.90970(6) 0.38604(3) 0.01422(14) Uani 1 1 d . . . . .
P3 P -0.04374(6) 0.74828(6) 0.18254(3) 0.01539(14) Uani 1 1 d . . . . .
C1 C -0.3486(3) 0.3852(2) 0.26017(14) 0.0257(7) Uani 1 1 d . . . . .
H1 H -0.331601 0.411015 0.299463 0.031 Uiso 1 1 calc R U . . .
C2 C -0.4620(3) 0.3207(3) 0.23120(16) 0.0306(8) Uani 1 1 d . . . . .
H2 H -0.521987 0.303061 0.251975 0.037 Uiso 1 1 calc R U . . .
C3 C -0.4070(3) 0.3092(3) 0.14767(15) 0.0307(7) Uani 1 1 d . . . . .
H3 H -0.426835 0.283491 0.108357 0.037 Uiso 1 1 calc R U . . .
C4 C -0.2903(3) 0.3736(2) 0.17261(14) 0.0251(7) Uani 1 1 d . . . . .
H4 H -0.232260 0.391543 0.150724 0.030 Uiso 1 1 calc R U . . .
C5 C -0.2602(2) 0.4110(2) 0.22998(13) 0.0215(6) Uani 1 1 d . . . . .
C6 C -0.1344(2) 0.4757(2) 0.25562(13) 0.0191(6) Uani 1 1 d . . . . .
C7 C -0.0097(3) 0.4724(3) 0.41328(13) 0.0270(7) Uani 1 1 d . . . . .
H7A H -0.092746 0.439101 0.397074 0.041 Uiso 1 1 calc R U . . .
H7B H 0.006542 0.523569 0.449567 0.041 Uiso 1 1 calc R U . . .
H7C H 0.011978 0.413763 0.417801 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0591(3) 0.5346(2) 0.37570(12) 0.0201(6) Uani 1 1 d . . . . .
C9 C 0.1875(2) 0.5859(2) 0.38911(12) 0.0184(6) Uani 1 1 d . . . . .
C10 C 0.2463(3) 0.5658(3) 0.43194(13) 0.0272(7) Uani 1 1 d . . . . .
H10 H 0.204490 0.519040 0.453737 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3655(3) 0.6145(3) 0.44232(14) 0.0313(8) Uani 1 1 d . . . . .
H11 H 0.407026 0.599493 0.470455 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4246(3) 0.6856(3) 0.41134(13) 0.0251(7) Uani 1 1 d . . . . .
H12 H 0.507028 0.723448 0.419218 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3606(2) 0.7007(2) 0.36836(12) 0.0170(6) Uani 1 1 d . . . . .
C14 C 0.4186(2) 0.7716(2) 0.33232(12) 0.0168(6) Uani 1 1 d . . . . .
C15 C 0.5466(2) 0.8466(3) 0.34790(13) 0.0242(6) Uani 1 1 d . . . . .
H15A H 0.588908 0.801976 0.342827 0.036 Uiso 1 1 calc R U . . .
H15B H 0.566799 0.888411 0.386824 0.036 Uiso 1 1 calc R U . . .
H15C H 0.567761 0.898361 0.324223 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3244(2) 0.8087(2) 0.21000(11) 0.0150(5) Uani 1 1 d . . . . .
C17 C 0.3688(2) 0.8728(2) 0.16811(12) 0.0166(6) Uani 1 1 d . . . . .
C18 C 0.2974(3) 0.8433(2) 0.11681(13) 0.0224(6) Uani 1 1 d . . . . .
H18 H 0.223078 0.780684 0.107670 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3350(3) 0.9054(3) 0.07934(14) 0.0285(7) Uani 1 1 d . . . . .
H19 H 0.287365 0.885610 0.043882 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5115(3) 1.0240(2) 0.14181(13) 0.0237(6) Uani 1 1 d . . . . .
H20 H 0.585427 1.086901 0.149801 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4780(2) 0.9630(2) 0.18035(12) 0.0170(6) Uani 1 1 d . . . . .
H21 H 0.529023 0.982412 0.214753 0.020 Uiso 1 1 calc R U . . .
C22 C 0.0827(3) 0.3290(2) 0.14298(13) 0.0238(6) Uani 1 1 d . . . . .
C23 C -0.0276(3) 0.2940(3) 0.15393(15) 0.0376(8) Uani 1 1 d . . . . .
H23 H -0.039679 0.329812 0.187364 0.045 Uiso 1 1 calc R U . . .
C24 C -0.1214(4) 0.2063(3) 0.11610(18) 0.0513(11) Uani 1 1 d . . . . .
H24 H -0.197203 0.181935 0.124003 0.062 Uiso 1 1 calc R U . . .
C25 C -0.1053(4) 0.1550(3) 0.06775(18) 0.0552(12) Uani 1 1 d . . . . .
H25 H -0.169690 0.094877 0.042141 0.066 Uiso 1 1 calc R U . . .
C26 C 0.0041(5) 0.1903(4) 0.05613(19) 0.0714(15) Uani 1 1 d . . . . .
H26 H 0.014916 0.155136 0.022147 0.086 Uiso 1 1 calc R U . . .
C27 C 0.0998(4) 0.2776(3) 0.09382(16) 0.0496(11) Uani 1 1 d . . . . .
H27 H 0.175558 0.301361 0.085859 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2502(3) 0.3853(3) 0.24441(13) 0.0240(6) Uani 1 1 d . . . . .
C29 C 0.1856(3) 0.2774(3) 0.24828(15) 0.0309(7) Uani 1 1 d . . . . .
H29 H 0.121173 0.226287 0.219609 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2152(4) 0.2446(3) 0.29401(17) 0.0446(10) Uani 1 1 d . . . . .
H30 H 0.169831 0.171378 0.297079 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3093(4) 0.3168(4) 0.33464(17) 0.0492(11) Uani 1 1 d . . . . .
H31 H 0.327627 0.293876 0.366220 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3784(4) 0.4229(4) 0.33060(16) 0.0458(10) Uani 1 1 d . . . . .
H32 H 0.445662 0.471465 0.358332 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3485(3) 0.4577(3) 0.28573(14) 0.0329(8) Uani 1 1 d . . . . .
H33 H 0.394744 0.530866 0.282931 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3169(3) 0.4977(2) 0.15680(13) 0.0224(6) Uani 1 1 d . . . . .
C35 C 0.3945(3) 0.4535(3) 0.14847(14) 0.0303(7) Uani 1 1 d . . . . .
H35 H 0.392120 0.395926 0.164955 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4755(3) 0.4941(3) 0.11584(16) 0.0364(8) Uani 1 1 d . . . . .
H36 H 0.528372 0.463829 0.109720 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4796(3) 0.5787(3) 0.09218(14) 0.0325(8) Uani 1 1 d . . . . .
H37 H 0.535146 0.606242 0.069893 0.039 Uiso 1 1 calc R U . . .
C38 C 0.4031(3) 0.6230(3) 0.10091(13) 0.0265(7) Uani 1 1 d . . . . .
H38 H 0.407051 0.681750 0.085027 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3207(3) 0.5825(2) 0.13270(13) 0.0222(6) Uani 1 1 d . . . . .
H39 H 0.267120 0.612208 0.138052 0.027 Uiso 1 1 calc R U . . .
C40 C 0.2171(2) 0.8715(2) 0.44923(11) 0.0165(6) Uani 1 1 d . . . . .
C41 C 0.1210(3) 0.7967(2) 0.46542(12) 0.0210(6) Uani 1 1 d . . . . .
H41 H 0.045496 0.768819 0.443596 0.025 Uiso 1 1 calc R U . . .
C42 C 0.1355(3) 0.7630(2) 0.51340(13) 0.0242(7) Uani 1 1 d . . . . .
H42 H 0.069767 0.712106 0.524205 0.029 Uiso 1 1 calc R U . . .
C43 C 0.2450(3) 0.8032(3) 0.54546(13) 0.0258(7) Uani 1 1 d . . . . .
H43 H 0.254684 0.780835 0.578462 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3405(3) 0.8764(3) 0.52912(14) 0.0305(7) Uani 1 1 d . . . . .
H44 H 0.415930 0.903386 0.550898 0.037 Uiso 1 1 calc R U . . .
C45 C 0.3276(3) 0.9108(3) 0.48130(13) 0.0244(7) Uani 1 1 d . . . . .
H45 H 0.393757 0.961031 0.470487 0.029 Uiso 1 1 calc R U . . .
C46 C 0.0759(2) 0.9454(2) 0.38790(12) 0.0175(6) Uani 1 1 d . . . . .
C47 C -0.0084(3) 0.9092(2) 0.34032(12) 0.0212(6) Uani 1 1 d . . . . .
H47 H -0.004980 0.863159 0.307751 0.025 Uiso 1 1 calc R U . . .
C48 C -0.0977(3) 0.9398(3) 0.34003(13) 0.0265(7) Uani 1 1 d . . . . .
H48 H -0.155060 0.915315 0.307285 0.032 Uiso 1 1 calc R U . . .
C49 C -0.1028(3) 1.0059(3) 0.38740(14) 0.0298(7) Uani 1 1 d . . . . .
H49 H -0.164307 1.026396 0.387547 0.036 Uiso 1 1 calc R U . . .
C50 C -0.0188(3) 1.0423(3) 0.43456(15) 0.0374(9) Uani 1 1 d . . . . .
H50 H -0.022006 1.089091 0.466898 0.045 Uiso 1 1 calc R U . . .
C51 C 0.0700(3) 1.0119(3) 0.43554(14) 0.0324(8) Uani 1 1 d . . . . .
H51 H 0.126674 1.036238 0.468526 0.039 Uiso 1 1 calc R U . . .
C52 C 0.3211(2) 1.0332(2) 0.38556(12) 0.0173(6) Uani 1 1 d . . . . .
C53 C 0.3584(3) 1.1333(2) 0.42536(13) 0.0282(7) Uani 1 1 d . . . . .
H53 H 0.318394 1.137499 0.454864 0.034 Uiso 1 1 calc R U . . .
C54 C 0.4545(3) 1.2271(3) 0.42158(15) 0.0345(8) Uani 1 1 d . . . . .
H54 H 0.479163 1.295680 0.448260 0.041 Uiso 1 1 calc R U . . .
C55 C 0.5143(3) 1.2212(3) 0.37935(15) 0.0327(8) Uani 1 1 d . . . . .
H55 H 0.580312 1.285391 0.377282 0.039 Uiso 1 1 calc R U . . .
C56 C 0.4783(3) 1.1228(3) 0.34049(16) 0.0332(8) Uani 1 1 d . . . . .
H56 H 0.519604 1.118746 0.311524 0.040 Uiso 1 1 calc R U . . .
C57 C 0.3817(3) 1.0292(2) 0.34330(14) 0.0241(7) Uani 1 1 d . . . . .
H57 H 0.356720 0.961466 0.315912 0.029 Uiso 1 1 calc R U . . .
C58 C 0.0573(2) 0.8708(2) 0.16607(12) 0.0183(6) Uani 1 1 d . . . . .
C59 C 0.1529(3) 0.9475(2) 0.20742(13) 0.0222(6) Uani 1 1 d . . . . .
H59 H 0.163675 0.933693 0.242800 0.027 Uiso 1 1 calc R U . . .
C60 C 0.2322(3) 1.0439(2) 0.19665(14) 0.0284(7) Uani 1 1 d . . . . .
H60 H 0.297748 1.095548 0.224618 0.034 Uiso 1 1 calc R U . . .
C61 C 0.2164(3) 1.0654(3) 0.14559(15) 0.0331(8) Uani 1 1 d . . . . .
H61 H 0.270671 1.132011 0.138726 0.040 Uiso 1 1 calc R U . . .
C62 C 0.1219(3) 0.9901(3) 0.10442(15) 0.0355(8) Uani 1 1 d . . . . .
H62 H 0.111168 1.005027 0.069333 0.043 Uiso 1 1 calc R U . . .
C63 C 0.0425(3) 0.8922(3) 0.11443(13) 0.0279(7) Uani 1 1 d . . . . .
H63 H -0.021938 0.840073 0.085999 0.034 Uiso 1 1 calc R U . . .
C64 C -0.0952(2) 0.6336(2) 0.12168(12) 0.0182(6) Uani 1 1 d . . . . .
C65 C -0.0285(3) 0.5783(2) 0.10916(13) 0.0238(6) Uani 1 1 d . . . . .
H65 H 0.045807 0.603447 0.131626 0.029 Uiso 1 1 calc R U . . .
C66 C -0.0702(3) 0.4869(3) 0.06404(14) 0.0327(8) Uani 1 1 d . . . . .
H66 H -0.024687 0.449138 0.055715 0.039 Uiso 1 1 calc R U . . .
C67 C -0.1778(3) 0.4507(3) 0.03114(15) 0.0436(10) Uani 1 1 d . . . . .
H67 H -0.205890 0.388226 0.000093 0.052 Uiso 1 1 calc R U . . .
C68 C -0.2443(3) 0.5041(3) 0.04290(16) 0.0463(10) Uani 1 1 d . . . . .
H68 H -0.318461 0.478288 0.020140 0.056 Uiso 1 1 calc R U . . .
C69 C -0.2037(3) 0.5963(3) 0.08814(14) 0.0334(8) Uani 1 1 d . . . . .
H69 H -0.249868 0.633560 0.096086 0.040 Uiso 1 1 calc R U . . .
C70 C -0.1645(7) 0.7719(8) 0.1946(5) 0.0190(19) Uani 0.694(5) 1 d G . P A 1
C71 C -0.1809(6) 0.8594(7) 0.1822(4) 0.0208(15) Uani 0.694(5) 1 d G . P A 1
H71 H -0.125958 0.910089 0.165964 0.025 Uiso 0.694(5) 1 calc R U P A 1
C72 C -0.2777(5) 0.8728(4) 0.1935(3) 0.0265(15) Uani 0.694(5) 1 d G . P A 1
H72 H -0.288832 0.932673 0.185057 0.032 Uiso 0.694(5) 1 calc R U P A 1
C73 C -0.3580(5) 0.7987(5) 0.2172(3) 0.0251(18) Uani 0.694(5) 1 d G . P A 1
H73 H -0.424170 0.807859 0.224992 0.030 Uiso 0.694(5) 1 calc R U P A 1
C74 C -0.3417(8) 0.7111(6) 0.2296(4) 0.0289(18) Uani 0.694(5) 1 d G . P A 1
H74 H -0.396634 0.660461 0.245834 0.035 Uiso 0.694(5) 1 calc R U P A 1
C75 C -0.2449(9) 0.6977(7) 0.2183(4) 0.0260(19) Uani 0.694(5) 1 d G . P A 1
H75 H -0.233760 0.637875 0.226741 0.031 Uiso 0.694(5) 1 calc R U P A 1
C70A C -0.1736(15) 0.7610(19) 0.2011(10) 0.013(4) Uani 0.306(5) 1 d G U P A 2
C71A C -0.2077(13) 0.8354(16) 0.1839(9) 0.027(4) Uani 0.306(5) 1 d G . P A 2
H71A H -0.160989 0.885023 0.164464 0.033 Uiso 0.306(5) 1 calc R U P A 2
C72A C -0.3100(11) 0.8370(10) 0.1950(7) 0.021(3) Uani 0.306(5) 1 d G U P A 2
H72A H -0.333213 0.887789 0.183238 0.025 Uiso 0.306(5) 1 calc R U P A 2
C73A C -0.3783(12) 0.7643(14) 0.2234(7) 0.030(4) Uani 0.306(5) 1 d G . P A 2
H73A H -0.448174 0.765447 0.230990 0.036 Uiso 0.306(5) 1 calc R U P A 2
C74A C -0.3442(18) 0.6900(15) 0.2406(8) 0.029(4) Uani 0.306(5) 1 d G . P A 2
H74A H -0.390912 0.640338 0.259969 0.035 Uiso 0.306(5) 1 calc R U P A 2
C75A C -0.2419(19) 0.6884(16) 0.2294(9) 0.017(3) Uani 0.306(5) 1 d G U P A 2
H75A H -0.218689 0.637570 0.241196 0.020 Uiso 0.306(5) 1 calc R U P A 2
S1 S 0.76127(7) 0.17555(6) 0.28653(3) 0.02420(16) Uani 1 1 d . . . . .
C76 C 0.9136(3) 0.2073(3) 0.29735(16) 0.0315(8) Uani 1 1 d . . . . .
F1 F 0.97798(17) 0.30648(15) 0.28747(9) 0.0415(5) Uani 1 1 d . . . . .
F2 F 0.93219(18) 0.13145(16) 0.26387(10) 0.0495(6) Uani 1 1 d . . . . .
F3 F 0.95584(18) 0.21467(18) 0.34957(10) 0.0486(6) Uani 1 1 d . . . . .
O6 O 0.7052(2) 0.06797(18) 0.29765(10) 0.0338(6) Uani 1 1 d . . . . .
O7 O 0.76000(19) 0.26526(17) 0.32663(9) 0.0275(5) Uani 1 1 d . . . . .
O8 O 0.7360(2) 0.1771(2) 0.22967(10) 0.0392(6) Uani 1 1 d . . . . .
S2 S 0.5856(3) 0.8510(2) 0.02178(11) 0.0249(5) Uani 0.694(5) 1 d . . P A 1
C77 C 0.6935(8) 0.8114(9) -0.0005(5) 0.031(2) Uani 0.694(5) 1 d . . P A 1
F4 F 0.6786(7) 0.7868(4) -0.0559(3) 0.0549(15) Uani 0.694(5) 1 d . . P A 1
F5 F 0.6886(5) 0.7227(3) 0.0159(2) 0.0650(14) Uani 0.694(5) 1 d . . P A 1
F6 F 0.8017(3) 0.8909(3) 0.0196(2) 0.0565(11) Uani 0.694(5) 1 d . . P A 1
O9 O 0.4776(3) 0.7545(3) -0.00347(16) 0.0497(12) Uani 0.694(5) 1 d . . P A 1
O10 O 0.6145(5) 0.8789(4) 0.08062(15) 0.0414(11) Uani 0.694(5) 1 d . . P A 1
O11 O 0.6051(3) 0.9453(3) -0.00127(18) 0.0337(10) Uani 0.694(5) 1 d . . P A 1
S2A S 0.5695(6) 0.8790(4) 0.0209(2) 0.0223(10) Uani 0.306(5) 1 d . . P A 2
C77A C 0.655(2) 0.812(3) 0.0028(12) 0.040(6) Uani 0.306(5) 1 d . . P A 2
F4A F 0.7066(16) 0.8386(12) -0.0417(7) 0.070(4) Uani 0.306(5) 1 d . . P A 2
F5A F 0.5983(11) 0.7017(6) -0.0118(4) 0.066(3) Uani 0.306(5) 1 d . . P A 2
F6A F 0.7488(10) 0.8404(11) 0.0420(5) 0.075(3) Uani 0.306(5) 1 d . . P A 2
O9A O 0.4823(7) 0.8438(6) -0.0289(3) 0.036(2) Uani 0.306(5) 1 d . . P A 2
O10A O 0.5302(11) 0.8378(8) 0.0674(4) 0.041(3) Uani 0.306(5) 1 d . . P A 2
O11A O 0.6470(8) 0.9943(7) 0.0335(4) 0.037(2) Uani 0.306(5) 1 d . . P A 2
S3 S 0.73874(7) 0.56036(7) 0.44093(4) 0.03120(19) Uani 1 1 d . . . . .
C78 C 0.7463(6) 0.6769(5) 0.4119(3) 0.0403(16) Uani 0.827(15) 1 d . U P B 1
F7 F 0.8416(3) 0.7161(5) 0.3921(4) 0.074(2) Uani 0.827(15) 1 d . . P B 1
F8 F 0.6578(5) 0.6440(6) 0.3703(3) 0.0524(14) Uani 0.827(15) 1 d . . P B 1
F9 F 0.7434(6) 0.7566(4) 0.4491(3) 0.092(2) Uani 0.827(15) 1 d . . P B 1
C78A C 0.745(3) 0.676(3) 0.4322(15) 0.042(6) Uani 0.173(15) 1 d . U P B 2
F7A F 0.8444(14) 0.7618(16) 0.4325(15) 0.060(7) Uani 0.173(15) 1 d . U P B 2
F8A F 0.664(3) 0.666(3) 0.3910(14) 0.058(6) Uani 0.173(15) 1 d . U P B 2
F9A F 0.717(2) 0.730(2) 0.4749(12) 0.077(7) Uani 0.173(15) 1 d . U P B 2
O12 O 0.6292(2) 0.5208(3) 0.45815(13) 0.0665(9) Uani 1 1 d . . . . .
O13 O 0.8406(2) 0.6078(2) 0.48397(11) 0.0476(7) Uani 1 1 d . . . . .
O14 O 0.7413(3) 0.4870(2) 0.39303(11) 0.0495(7) Uani 1 1 d . . . . .
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'
Dy Dy -0.1892 4.4098 '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'
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'
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'
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 O4 158.13(7) . . ?
O3 Dy1 O2 80.59(7) . . ?
O4 Dy1 O2 99.08(7) . . ?
O3 Dy1 O5 123.89(7) . . ?
O4 Dy1 O5 75.99(7) . . ?
O2 Dy1 O5 72.94(6) . . ?
O3 Dy1 O1 76.01(7) . . ?
O4 Dy1 O1 123.75(7) . . ?
O2 Dy1 O1 109.24(7) . . ?
O5 Dy1 O1 67.94(7) . . ?
O3 Dy1 N4 81.48(7) . . ?
O4 Dy1 N4 78.83(7) . . ?
O2 Dy1 N4 64.13(7) . . ?
O5 Dy1 N4 125.22(7) . . ?
O1 Dy1 N4 157.37(7) . . ?
O3 Dy1 N2 94.71(8) . . ?
O4 Dy1 N2 88.37(7) . . ?
O2 Dy1 N2 170.49(7) . . ?
O5 Dy1 N2 103.46(7) . . ?
O1 Dy1 N2 61.42(7) . . ?
N4 Dy1 N2 123.61(7) . . ?
O3 Dy1 N3 86.89(7) . . ?
O4 Dy1 N3 75.62(7) . . ?
O2 Dy1 N3 126.25(7) . . ?
O5 Dy1 N3 147.96(7) . . ?
O1 Dy1 N3 117.92(7) . . ?
N4 Dy1 N3 62.38(7) . . ?
N2 Dy1 N3 61.24(7) . . ?
C6 N1 N2 114.4(2) . . ?
C6 N1 H1N 122.8 . . ?
N2 N1 H1N 122.8 . . ?
C8 N2 N1 119.4(2) . . ?
C8 N2 Dy1 126.1(2) . . ?
N1 N2 Dy1 114.46(17) . . ?
C9 N3 C13 118.5(2) . . ?
C9 N3 Dy1 121.46(18) . . ?
C13 N3 Dy1 119.90(18) . . ?
C14 N4 N5 116.5(2) . . ?
C14 N4 Dy1 125.20(18) . . ?
N5 N4 Dy1 117.69(16) . . ?
C16 N5 N4 109.2(2) . . ?
C2 N6 C3 116.7(3) . . ?
C20 N7 C19 123.0(3) . . ?
C20 N7 H7N 118.5 . . ?
C19 N7 H7N 118.5 . . ?
C6 O1 Dy1 121.47(19) . . ?
C16 O2 Dy1 120.70(17) . . ?
P1 O3 Dy1 173.36(13) . . ?
P2 O4 Dy1 169.79(12) . . ?
P3 O5 Dy1 149.46(12) . . ?
O3 P1 C28 109.94(13) . . ?
O3 P1 C34 112.21(13) . . ?
C28 P1 C34 108.76(15) . . ?
O3 P1 C22 110.64(13) . . ?
C28 P1 C22 108.97(14) . . ?
C34 P1 C22 106.21(15) . . ?
O4 P2 C46 111.21(12) . . ?
O4 P2 C40 112.39(12) . . ?
C46 P2 C40 107.15(13) . . ?
O4 P2 C52 110.07(12) . . ?
C46 P2 C52 107.26(13) . . ?
C40 P2 C52 108.57(13) . . ?
O5 P3 C70 112.4(3) . . ?
O5 P3 C58 111.04(12) . . ?
C70 P3 C58 105.9(3) . . ?
O5 P3 C64 112.32(12) . . ?
C70 P3 C64 106.5(4) . . ?
C58 P3 C64 108.38(13) . . ?
O5 P3 C70A 106.1(7) . . ?
C58 P3 C70A 112.3(6) . . ?
C64 P3 C70A 106.7(8) . . ?
C2 C1 C5 118.0(3) . . ?
C2 C1 H1 121.0 . . ?
C5 C1 H1 121.0 . . ?
N6 C2 C1 124.5(3) . . ?
N6 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
N6 C3 C4 123.4(3) . . ?
N6 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C1 118.5(3) . . ?
C4 C5 C6 117.6(3) . . ?
C1 C5 C6 123.9(3) . . ?
O1 C6 N1 120.5(3) . . ?
O1 C6 C5 121.0(3) . . ?
N1 C6 C5 118.5(3) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 114.3(3) . . ?
N2 C8 C7 125.9(3) . . ?
C9 C8 C7 119.8(3) . . ?
N3 C9 C10 122.0(3) . . ?
N3 C9 C8 116.5(2) . . ?
C10 C9 C8 121.5(3) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N3 C13 C12 122.1(3) . . ?
N3 C13 C14 116.6(2) . . ?
C12 C13 C14 121.2(3) . . ?
N4 C14 C13 115.0(2) . . ?
N4 C14 C15 124.8(3) . . ?
C13 C14 C15 120.2(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 N5 127.3(3) . . ?
O2 C16 C17 117.8(2) . . ?
N5 C16 C17 114.9(2) . . ?
C21 C17 C18 119.6(3) . . ?
C21 C17 C16 121.3(3) . . ?
C18 C17 C16 119.1(2) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N7 C19 C18 119.3(3) . . ?
N7 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N7 C20 C21 119.7(3) . . ?
N7 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C17 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C17 C21 H21 120.5 . . ?
C23 C22 C27 119.8(3) . . ?
C23 C22 P1 118.9(2) . . ?
C27 C22 P1 121.2(3) . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 119.1(4) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C33 119.1(3) . . ?
C29 C28 P1 122.1(3) . . ?
C33 C28 P1 118.3(2) . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 121.1(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C28 120.3(4) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C35 C34 C39 120.2(3) . . ?
C35 C34 P1 121.4(2) . . ?
C39 C34 P1 118.1(2) . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 119.5(3) . . ?
C38 C39 H39 120.3 . . ?
C34 C39 H39 120.3 . . ?
C45 C40 C41 119.3(3) . . ?
C45 C40 P2 122.3(2) . . ?
C41 C40 P2 118.4(2) . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
C47 C46 C51 119.6(3) . . ?
C47 C46 P2 119.3(2) . . ?
C51 C46 P2 121.1(2) . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 119.5(3) . . ?
C50 C51 H51 120.3 . . ?
C46 C51 H51 120.3 . . ?
C57 C52 C53 119.0(3) . . ?
C57 C52 P2 118.8(2) . . ?
C53 C52 P2 122.2(2) . . ?
C54 C53 C52 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.1(3) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 120.8(3) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C63 C58 C59 119.5(3) . . ?
C63 C58 P3 122.5(2) . . ?
C59 C58 P3 118.0(2) . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 120.1(3) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.1(3) . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
C65 C64 C69 119.3(3) . . ?
C65 C64 P3 120.0(2) . . ?
C69 C64 P3 120.7(2) . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 120.0(3) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.5(3) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 120.3(3) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C64 C69 C68 119.7(3) . . ?
C64 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 P3 123.6(5) . . ?
C75 C70 P3 116.4(5) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A P3 121.6(11) . . ?
C75A C70A P3 118.3(11) . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C72A C73A C74A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C75A C74A C73A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C74A C75A C70A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C70A C75A H75A 120.0 . . ?
O8 S1 O7 114.87(14) . . ?
O8 S1 O6 115.15(15) . . ?
O7 S1 O6 114.87(14) . . ?
O8 S1 C76 102.82(16) . . ?
O7 S1 C76 102.97(15) . . ?
O6 S1 C76 103.75(14) . . ?
F2 C76 F3 108.1(3) . . ?
F2 C76 F1 107.6(3) . . ?
F3 C76 F1 106.3(3) . . ?
F2 C76 S1 111.8(2) . . ?
F3 C76 S1 112.1(2) . . ?
F1 C76 S1 110.6(2) . . ?
O10 S2 O9 115.8(3) . . ?
O10 S2 O11 114.1(3) . . ?
O9 S2 O11 114.2(3) . . ?
O10 S2 C77 104.4(4) . . ?
O9 S2 C77 103.8(4) . . ?
O11 S2 C77 102.5(4) . . ?
F6 C77 F5 105.9(9) . . ?
F6 C77 F4 107.3(7) . . ?
F5 C77 F4 107.8(8) . . ?
F6 C77 S2 113.0(7) . . ?
F5 C77 S2 112.1(6) . . ?
F4 C77 S2 110.5(8) . . ?
O11A S2A O10A 115.4(7) . . ?
O11A S2A O9A 112.0(6) . . ?
O10A S2A O9A 116.8(7) . . ?
O11A S2A C77A 104.7(11) . . ?
O10A S2A C77A 101.5(10) . . ?
O9A S2A C77A 104.2(11) . . ?
F5A C77A F6A 107(2) . . ?
F5A C77A F4A 104(2) . . ?
F6A C77A F4A 101.0(17) . . ?
F5A C77A S2A 114.9(14) . . ?
F6A C77A S2A 115(2) . . ?
F4A C77A S2A 114(2) . . ?
O14 S3 O12 113.75(19) . . ?
O14 S3 O13 114.50(17) . . ?
O12 S3 O13 116.49(18) . . ?
O14 S3 C78A 115.6(13) . . ?
O12 S3 C78A 97.3(13) . . ?
O13 S3 C78A 96.8(14) . . ?
O14 S3 C78 100.5(3) . . ?
O12 S3 C78 104.2(3) . . ?
O13 S3 C78 104.9(3) . . ?
F7 C78 F9 109.9(6) . . ?
F7 C78 F8 107.1(5) . . ?
F9 C78 F8 106.8(6) . . ?
F7 C78 S3 109.4(5) . . ?
F9 C78 S3 112.0(4) . . ?
F8 C78 S3 111.5(5) . . ?
F7A C78A F9A 96(3) . . ?
F7A C78A F8A 109(3) . . ?
F9A C78A F8A 99(3) . . ?
F7A C78A S3 122(3) . . ?
F9A C78A S3 112(2) . . ?
F8A C78A S3 115(3) . . ?
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 O3 2.2621(19) . ?
Dy1 O4 2.2854(18) . ?
Dy1 O2 2.3126(19) . ?
Dy1 O5 2.3179(18) . ?
Dy1 O1 2.4523(19) . ?
Dy1 N4 2.509(2) . ?
Dy1 N2 2.552(2) . ?
Dy1 N3 2.574(2) . ?
N1 C6 1.350(4) . ?
N1 N2 1.384(3) . ?
N1 H1N 0.82(3) . ?
N2 C8 1.281(4) . ?
N3 C9 1.344(4) . ?
N3 C13 1.345(3) . ?
N4 C14 1.289(3) . ?
N4 N5 1.400(3) . ?
N5 C16 1.313(4) . ?
N6 C2 1.333(4) . ?
N6 C3 1.339(4) . ?
N7 C20 1.331(4) . ?
N7 C19 1.344(4) . ?
N7 H7N 0.80(4) . ?
O1 C6 1.232(3) . ?
O2 C16 1.278(3) . ?
O3 P1 1.503(2) . ?
O4 P2 1.506(2) . ?
O5 P3 1.503(2) . ?
P1 C28 1.787(3) . ?
P1 C34 1.794(3) . ?
P1 C22 1.799(3) . ?
P2 C46 1.794(3) . ?
P2 C40 1.796(3) . ?
P2 C52 1.803(3) . ?
P3 C70 1.769(6) . ?
P3 C58 1.797(3) . ?
P3 C64 1.805(3) . ?
P3 C70A 1.858(13) . ?
C1 C2 1.386(4) . ?
C1 C5 1.392(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(4) . ?
C7 C8 1.497(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.479(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.476(4) . ?
C14 C15 1.498(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.500(4) . ?
C17 C21 1.387(4) . ?
C17 C18 1.387(4) . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.378(5) . ?
C22 C27 1.386(5) . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 C33 1.401(4) . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.364(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.391(4) . ?
C34 C39 1.396(4) . ?
C35 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.394(4) . ?
C40 C41 1.396(4) . ?
C41 C42 1.390(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.386(4) . ?
C46 C51 1.389(4) . ?
C47 C48 1.389(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.384(4) . ?
C52 C53 1.395(4) . ?
C53 C54 1.391(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.393(4) . ?
C58 C59 1.397(4) . ?
C59 C60 1.387(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.393(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.392(4) . ?
C64 C69 1.394(4) . ?
C65 C66 1.384(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.367(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.394(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C70A C71A 1.3900 . ?
C70A C75A 1.3900 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.3900 . ?
C73A H73A 0.9500 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9500 . ?
S1 O8 1.436(2) . ?
S1 O7 1.442(2) . ?
S1 O6 1.442(2) . ?
S1 C76 1.812(3) . ?
C76 F2 1.330(4) . ?
C76 F3 1.335(4) . ?
C76 F1 1.350(4) . ?
S2 O10 1.420(4) . ?
S2 O9 1.435(5) . ?
S2 O11 1.453(4) . ?
S2 C77 1.801(10) . ?
C77 F6 1.331(11) . ?
C77 F5 1.337(12) . ?
C77 F4 1.340(14) . ?
S2A O11A 1.423(10) . ?
S2A O10A 1.434(10) . ?
S2A O9A 1.450(10) . ?
S2A C77A 1.76(2) . ?
C77A F5A 1.33(3) . ?
C77A F6A 1.35(3) . ?
C77A F4A 1.38(3) . ?
S3 O14 1.426(3) . ?
S3 O12 1.433(3) . ?
S3 O13 1.434(3) . ?
S3 C78A 1.62(4) . ?
S3 C78 1.850(6) . ?
C78 F7 1.313(7) . ?
C78 F9 1.314(8) . ?
C78 F8 1.325(7) . ?
C78A F7A 1.33(4) . ?
C78A F9A 1.35(4) . ?
C78A F8A 1.34(4) . ?
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
N1 H1N O14 0.82 2.23 3.019(4) 159.9 1_455 yes
N7 H7N O11^a 0.80 2.02 2.687(5) 140.5 2_675 yes
N7 H7N O9A^b 0.80 2.10 2.892(8) 167.6 2_675 yes
C1 H1 O14 0.95 2.30 3.239(4) 170.4 1_455 yes
C3 H3 O9^a 0.95 2.54 3.482(5) 170.7 2_565 yes
C3 H3 O9A^b 0.95 2.21 3.090(9) 154.1 2_565 yes
C7 H7A O7 0.98 2.52 3.308(4) 137.1 1_455 yes
C7 H7A O14 0.98 2.50 3.312(4) 140.2 1_455 yes
C10 H10 O13 0.95 2.48 3.391(4) 160.0 2_666 yes
C11 H11 O12 0.95 2.60 3.392(4) 140.6 2_666 yes
C12 H12 F8A^b 0.95 2.58 3.30(3) 132.8 . yes
C15 H15C O6 0.98 2.52 3.428(4) 153.4 1_565 yes
C20 H20 O8 0.95 2.37 3.091(4) 132.8 1_565 yes
C21 H21 O6 0.95 2.60 3.534(4) 166.1 1_565 yes
C23 H23 O1 0.95 2.65 3.422(4) 138.4 . yes
C23 H23 F1 0.95 2.59 3.309(4) 132.9 1_455 yes
C25 H25 O11A^b 0.95 2.15 2.945(10) 140.7 1_445 yes
C25 H25 F6^a 0.95 2.61 3.231(6) 123.7 1_445 yes
C35 H35 N6 0.95 2.61 3.394(4) 139.7 1_655 yes
C38 H38 O10A^b 0.95 2.23 3.040(9) 143.1 . yes
C39 H39 O2 0.95 2.54 3.376(3) 146.9 . yes
C41 H41 F7^a 0.95 2.56 3.500(5) 172.6 1_455 yes
C41 H41 F7A^b 0.95 2.55 3.402(17) 149.1 1_455 yes
C43 H43 O7 0.95 2.58 3.505(4) 165.3 2_666 yes
C47 H47 O5 0.95 2.50 3.437(3) 171.3 . yes
C53 H53 F9A^b 0.95 2.51 3.31(2) 143.0 2_676 yes
C55 H55 O14 0.95 2.60 3.519(4) 164.2 1_565 yes
C57 H57 N4 0.95 2.66 3.497(4) 147.8 . yes
C57 H57 N5 0.95 2.52 3.380(4) 149.9 . yes
C61 H61 F4^a 0.95 2.55 3.319(8) 138.2 2_675 yes
C61 H61 F4A^b 0.95 2.56 3.195(17) 124.2 2_675 yes
C65 H65 O2 0.95 2.46 3.322(4) 151.7 . yes
C73^a H73^a N5 0.95 2.49 3.442(6) 175.2 1_455 yes
C73A^b H73A^b N5 0.95 2.46 3.382(14) 163.1 1_455 yes
