#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:17:46 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715804.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_7715804
loop_
_publ_author_name
'Flichot, Hadrien'
'Sickinger, Annika'
'Brom, Jules'
'Lefeuvre, Bertrand'
'Dorcet, Vincent'
'Guizouarn, Thierry'
'Cador, Olivier'
'Le Guennic, Boris'
'Micouin, Laurent'
'Maury, Olivier'
'Benedetti, Erica'
'Pointillart, Fabrice'
_publ_section_title
;
 Magneto-structural correlation in lanthanide luminescent
 [2.2]paracyclophane-based single-molecule magnets.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8191
_journal_page_last               8201
_journal_paper_doi               10.1039/d4dt00536h
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C64 H46 Dy F9 O8 P2 S3'
_chemical_formula_sum            'C64 H46 Dy F9 O8 P2 S3'
_chemical_formula_weight         1434.63
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-09-26 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.049(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6220(15)
_cell_length_b                   19.582(2)
_cell_length_c                   20.966(3)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.1439
_cell_measurement_theta_min      2.8037
_cell_measurement_wavelength     0.710730
_cell_volume                     5891.9(12)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0320049
_diffrn_orient_matrix_UB_12      -0.0269264
_diffrn_orient_matrix_UB_13      -0.0383734
_diffrn_orient_matrix_UB_21      -0.0261642
_diffrn_orient_matrix_UB_22      0.0431301
_diffrn_orient_matrix_UB_23      -0.0217029
_diffrn_orient_matrix_UB_31      0.0560950
_diffrn_orient_matrix_UB_32      0.0047542
_diffrn_orient_matrix_UB_33      -0.0204471
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            85875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         2.148
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.815
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         13556
_refine_ls_number_restraints     345
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0560
_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)+(0.0358P)²+18.2131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                10142
_reflns_number_total             13556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00536h2.cif
_cod_data_source_block           HF02
_cod_depositor_comments
'Adding full bibliography for 7715801--7715805.cif.'
_cod_original_cell_volume        5892.0(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715804
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 0.36167(2) 0.72291(2) 0.61777(2) 0.03129(8) Uani 1 1 d . . . . .
O1 O 0.3643(2) 0.7312(2) 0.50492(19) 0.0453(9) Uani 1 1 d . . . . .
O2 O 0.5111(2) 0.75487(19) 0.60267(19) 0.0423(9) Uani 1 1 d . . . . .
O3 O 0.2025(2) 0.71350(18) 0.55904(18) 0.0418(9) Uani 1 1 d . . . . .
O4 O 0.3394(3) 0.61178(18) 0.5804(2) 0.0465(9) Uani 1 1 d . . . . .
O5 O 0.4383(2) 0.78842(18) 0.71153(18) 0.0412(9) Uani 1 1 d . . . . .
O6 O 0.4667(2) 0.65156(18) 0.68561(19) 0.0425(9) Uani 1 1 d . . . . .
O7 O 0.2697(2) 0.71041(17) 0.69289(18) 0.0377(8) Uani 1 1 d . . . . .
O8 O 0.3082(2) 0.83092(17) 0.60242(17) 0.0345(8) Uani 1 1 d . . . . .
P1 P 0.19215(8) 0.71276(6) 0.72967(7) 0.0317(3) Uani 1 1 d . . . . .
P2 P 0.29554(8) 0.90624(6) 0.59755(6) 0.0268(3) Uani 1 1 d . . . . .
F1 F 0.4470(3) 0.7589(3) 0.3597(2) 0.0916(19) Uani 0.869(4) 1 d D U P A 1
F2 F 0.3652(6) 0.6742(3) 0.3785(3) 0.113(2) Uani 0.869(4) 1 d D U P A 1
F3 F 0.3115(4) 0.7714(4) 0.3783(2) 0.118(3) Uani 0.869(4) 1 d D U P A 1
C1 C 0.3900(4) 0.7375(3) 0.3989(3) 0.0622(18) Uani 0.869(4) 1 d D . P A 1
C2 C 0.4251(3) 0.7412(3) 0.4713(3) 0.0428(13) Uani 0.869(4) 1 d D . P A 1
C3 C 0.5190(3) 0.7538(3) 0.4923(3) 0.0511(15) Uani 0.869(4) 1 d D . P A 1
H3 H 0.558103 0.759608 0.461352 0.061 Uiso 0.869(4) 1 calc R U P A 1
C4 C 0.5569(3) 0.7581(3) 0.5584(3) 0.0457(14) Uani 0.869(4) 1 d D . P A 1
C5 C 0.6596(4) 0.7696(3) 0.5804(3) 0.0636(19) Uani 0.869(4) 1 d D . P A 1
C6 C 0.7296(5) 0.7508(5) 0.5486(4) 0.081(2) Uani 0.869(4) 1 d D U P A 1
H6 H 0.720337 0.731012 0.506453 0.097 Uiso 0.869(4) 1 calc R U P A 1
C7 C 0.8174(5) 0.7654(5) 0.5876(5) 0.087(3) Uani 0.869(4) 1 d D U P A 1
H7 H 0.875239 0.756864 0.574845 0.104 Uiso 0.869(4) 1 calc R U P A 1
C8 C 0.8092(5) 0.7921(5) 0.6437(5) 0.082(2) Uani 0.869(4) 1 d D U P A 1
H8 H 0.861172 0.806101 0.675490 0.099 Uiso 0.869(4) 1 calc R U P A 1
S1 S 0.69993(14) 0.79922(14) 0.65376(12) 0.0759(8) Uani 0.869(4) 1 d D U P A 1
F1B F 0.7084(16) 0.7980(17) 0.5403(12) 0.081(2) Uani 0.131(4) 1 d D U P A 2
F2B F 0.7111(15) 0.7355(12) 0.6258(11) 0.073(7) Uani 0.131(4) 1 d D U P A 2
F3B F 0.663(2) 0.8290(12) 0.6202(14) 0.118(9) Uani 0.131(4) 1 d D U P A 2
C1B C 0.6596(4) 0.7696(3) 0.5804(3) 0.0636(19) Uani 0.131(4) 1 d D . P A 2
C2B C 0.5569(3) 0.7581(3) 0.5584(3) 0.0457(14) Uani 0.131(4) 1 d D . P A 2
C3B C 0.5190(3) 0.7538(3) 0.4923(3) 0.0511(15) Uani 0.131(4) 1 d D . P A 2
H3B H 0.558103 0.759608 0.461352 0.061 Uiso 0.131(4) 1 calc R U P A 2
C4B C 0.4251(3) 0.7412(3) 0.4713(3) 0.0428(13) Uani 0.131(4) 1 d D . P A 2
C5B C 0.3900(4) 0.7375(3) 0.3989(3) 0.0622(18) Uani 0.131(4) 1 d D . P A 2
C6B C 0.439(2) 0.728(4) 0.3526(13) 0.0916(19) Uani 0.131(4) 1 d D U P A 2
H6B H 0.504006 0.718987 0.357453 0.110 Uiso 0.131(4) 1 calc R U P A 2
C7B C 0.372(3) 0.736(3) 0.2933(12) 0.090(5) Uani 0.131(4) 1 d D U P A 2
H7B H 0.382628 0.754908 0.253831 0.108 Uiso 0.131(4) 1 calc R U P A 2
C8B C 0.292(3) 0.710(3) 0.3040(10) 0.090(7) Uani 0.131(4) 1 d D U P A 2
H8B H 0.241342 0.697622 0.270599 0.108 Uiso 0.131(4) 1 calc R U P A 2
S1B S 0.2915(12) 0.7026(14) 0.3851(8) 0.114(6) Uani 0.131(4) 1 d D U P A 2
F11 F 0.0628(3) 0.7329(2) 0.4432(3) 0.1095(19) Uani 1 1 d D . . . .
F12 F 0.0149(3) 0.7159(4) 0.5300(3) 0.147(3) Uani 1 1 d D . . . .
F13 F 0.0098(3) 0.6370(2) 0.4641(2) 0.0947(15) Uani 1 1 d D . . . .
C11 C 0.0628(4) 0.6876(4) 0.4921(4) 0.072(2) Uani 1 1 d D . . . .
C12 C 0.1608(4) 0.6680(3) 0.5239(3) 0.0506(15) Uani 1 1 d D . . . .
C13 C 0.1938(4) 0.6045(3) 0.5100(3) 0.0643(18) Uani 1 1 d D . . . .
H13 H 0.153961 0.575570 0.480550 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2829(4) 0.5811(3) 0.5372(3) 0.0514(15) Uani 1 1 d D . . . .
C15 C 0.3150(5) 0.5158(3) 0.5130(3) 0.0638(18) Uani 0.553(8) 1 d D . P B 1
C16 C 0.2748(15) 0.4803(10) 0.4614(9) 0.118(2) Uani 0.553(8) 1 d D . P B 1
H16 H 0.216889 0.492438 0.434789 0.142 Uiso 0.553(8) 1 calc R U P B 1
C17 C 0.3284(16) 0.4216(10) 0.4500(11) 0.102(3) Uani 0.553(8) 1 d D . P B 1
H17 H 0.311546 0.390906 0.414664 0.123 Uiso 0.553(8) 1 calc R U P B 1
C18 C 0.4035(15) 0.4162(9) 0.4951(10) 0.102(3) Uani 0.553(8) 1 d D . P B 1
H18 H 0.447284 0.379937 0.498257 0.123 Uiso 0.553(8) 1 calc R U P B 1
S2 S 0.4115(4) 0.4829(3) 0.5469(3) 0.0847(15) Uani 0.553(8) 1 d D . P B 1
C15B C 0.3150(5) 0.5158(3) 0.5130(3) 0.0638(18) Uani 0.447(8) 1 d D . P B 2
C16B C 0.3966(13) 0.4902(11) 0.5387(12) 0.0847(15) Uani 0.447(8) 1 d D . P B 2
H16B H 0.436704 0.510942 0.574464 0.102 Uiso 0.447(8) 1 calc R U P B 2
C17B C 0.4208(18) 0.4289(11) 0.5088(14) 0.102(3) Uani 0.447(8) 1 d D . P B 2
H17B H 0.477308 0.404253 0.521476 0.123 Uiso 0.447(8) 1 calc R U P B 2
C18B C 0.3525(16) 0.4121(11) 0.4613(14) 0.102(3) Uani 0.447(8) 1 d D . P B 2
H18B H 0.352679 0.372475 0.435166 0.123 Uiso 0.447(8) 1 calc R U P B 2
S2B S 0.2631(6) 0.4698(4) 0.4518(4) 0.118(2) Uani 0.447(8) 1 d D . P B 2
F21 F 0.4925(3) 0.8692(2) 0.8193(2) 0.0888(14) Uani 1 1 d D . . . .
F22 F 0.5656(4) 0.8953(2) 0.7451(2) 0.0951(15) Uani 1 1 d D . . . .
F23 F 0.6331(3) 0.8381(2) 0.8257(2) 0.0893(14) Uani 1 1 d D . . . .
C21 C 0.5524(4) 0.8454(3) 0.7851(3) 0.0598(17) Uani 1 1 d D . . . .
C22 C 0.5162(4) 0.7809(3) 0.7471(3) 0.0440(13) Uani 1 1 d D . . . .
C23 C 0.5725(4) 0.7226(3) 0.7553(3) 0.0422(12) Uani 1 1 d D . . . .
H23 H 0.630365 0.723848 0.784997 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5457(3) 0.6626(3) 0.7208(3) 0.0388(12) Uani 1 1 d D . . . .
C25 C 0.6136(3) 0.6052(2) 0.7241(3) 0.0394(12) Uani 0.627(6) 1 d D . P C 1
C26 C 0.7040(8) 0.6048(9) 0.7488(7) 0.0432(14) Uani 0.627(6) 1 d D . P C 1
H26 H 0.736440 0.643515 0.769070 0.052 Uiso 0.627(6) 1 calc R U P C 1
C27 C 0.7485(10) 0.5407(5) 0.7423(8) 0.0484(16) Uani 0.627(6) 1 d D . P C 1
H27 H 0.812910 0.531587 0.756883 0.058 Uiso 0.627(6) 1 calc R U P C 1
C28 C 0.6861(6) 0.4957(7) 0.7126(7) 0.0484(16) Uani 0.627(6) 1 d D . P C 1
H28 H 0.700570 0.449770 0.703751 0.058 Uiso 0.627(6) 1 calc R U P C 1
S3 S 0.5772(2) 0.53019(14) 0.69225(18) 0.0525(9) Uani 0.627(6) 1 d D . P C 1
C25B C 0.6136(3) 0.6052(2) 0.7241(3) 0.0394(12) Uani 0.373(6) 1 d D . P C 2
C26B C 0.5874(15) 0.5436(9) 0.7019(9) 0.0525(9) Uani 0.373(6) 1 d D . P C 2
H26B H 0.524700 0.532463 0.683268 0.063 Uiso 0.373(6) 1 calc R U P C 2
C27B C 0.6616(12) 0.4955(11) 0.7086(13) 0.0484(16) Uani 0.373(6) 1 d D . P C 2
H27B H 0.655214 0.449017 0.695421 0.058 Uiso 0.373(6) 1 calc R U P C 2
C28B C 0.7411(17) 0.5252(7) 0.7359(13) 0.0484(16) Uani 0.373(6) 1 d D . P C 2
H28B H 0.799137 0.501982 0.745403 0.058 Uiso 0.373(6) 1 calc R U P C 2
S3B S 0.7279(3) 0.6101(3) 0.7524(3) 0.0432(14) Uani 0.373(6) 1 d D . P C 2
C31 C 0.2367(3) 0.6878(2) 0.8116(3) 0.0341(11) Uani 1 1 d . . . . .
C32 C 0.3318(4) 0.6890(3) 0.8332(3) 0.0421(13) Uani 1 1 d . . . . .
H32 H 0.371934 0.702474 0.804769 0.050 Uiso 1 1 calc R U . . .
C33 C 0.3687(4) 0.6703(3) 0.8969(3) 0.0518(15) Uani 1 1 d . . . . .
H33 H 0.434229 0.671109 0.911997 0.062 Uiso 1 1 calc R U . . .
C34 C 0.3112(4) 0.6507(3) 0.9381(3) 0.0563(16) Uani 1 1 d . . . . .
H34 H 0.336934 0.638248 0.981667 0.068 Uiso 1 1 calc R U . . .
C35 C 0.2159(4) 0.6491(3) 0.9163(3) 0.0522(15) Uani 1 1 d . . . . .
H35 H 0.175945 0.635356 0.944798 0.063 Uiso 1 1 calc R U . . .
C36 C 0.1791(4) 0.6673(3) 0.8535(3) 0.0435(13) Uani 1 1 d . . . . .
H36 H 0.113547 0.665955 0.838550 0.052 Uiso 1 1 calc R U . . .
C37 C 0.1026(3) 0.6520(3) 0.6980(3) 0.0377(12) Uani 1 1 d . . . . .
C38 C 0.1293(4) 0.5921(3) 0.6737(4) 0.0620(19) Uani 1 1 d . . . . .
H38 H 0.192999 0.584736 0.671960 0.074 Uiso 1 1 calc R U . . .
C39 C 0.0641(5) 0.5423(3) 0.6517(4) 0.085(3) Uani 1 1 d . . . . .
H39 H 0.083313 0.500468 0.635399 0.102 Uiso 1 1 calc R U . . .
C40 C -0.0269(5) 0.5527(4) 0.6531(4) 0.080(3) Uani 1 1 d . . . . .
H40 H -0.071346 0.518112 0.637962 0.096 Uiso 1 1 calc R U . . .
C41 C -0.0551(4) 0.6126(4) 0.6760(4) 0.068(2) Uani 1 1 d . . . . .
H41 H -0.119224 0.620148 0.676077 0.082 Uiso 1 1 calc R U . . .
C42 C 0.0094(4) 0.6623(3) 0.6992(3) 0.0521(15) Uani 1 1 d . . . . .
H42 H -0.010254 0.703675 0.715972 0.063 Uiso 1 1 calc R U . . .
C43 C 0.1310(3) 0.7925(2) 0.7255(3) 0.0317(11) Uani 1 1 d . . . . .
C44 C 0.0961(3) 0.8142(2) 0.6616(2) 0.0311(10) Uani 1 1 d . . . . .
H44 H 0.112316 0.789435 0.626381 0.037 Uiso 1 1 calc R U . . .
C45 C 0.0386(3) 0.8708(2) 0.6485(3) 0.0325(11) Uani 1 1 d . . . . .
C46 C 0.0008(3) 0.8957(3) 0.6995(3) 0.0400(13) Uani 1 1 d . . . . .
H46 H -0.050560 0.926201 0.690998 0.048 Uiso 1 1 calc R U . . .
C47 C 0.0368(4) 0.8767(3) 0.7620(3) 0.0423(13) Uani 1 1 d . . . . .
H47 H 0.010156 0.895189 0.796106 0.051 Uiso 1 1 calc R U . . .
C48 C 0.1107(3) 0.8315(3) 0.7775(3) 0.0368(12) Uani 1 1 d . . . . .
C49 C 0.1753(4) 0.8420(3) 0.8423(3) 0.0442(13) Uani 1 1 d . . . . .
H49A H 0.198140 0.797020 0.860282 0.053 Uiso 1 1 calc R U . . .
H49B H 0.140145 0.863304 0.873038 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2605(4) 0.8882(3) 0.8364(3) 0.0511(15) Uani 1 1 d . . . . .
H50A H 0.275861 0.917300 0.875587 0.061 Uiso 1 1 calc R U . . .
H50B H 0.315125 0.858696 0.835012 0.061 Uiso 1 1 calc R U . . .
C51 C 0.4051(3) 0.9508(2) 0.6076(2) 0.0274(10) Uani 1 1 d . . . . .
C52 C 0.4267(3) 1.0074(3) 0.6468(3) 0.0412(13) Uani 1 1 d . . . . .
H52 H 0.384361 1.023452 0.672610 0.049 Uiso 1 1 calc R U . . .
C53 C 0.5113(4) 1.0410(3) 0.6481(3) 0.0498(15) Uani 1 1 d . . . . .
H53 H 0.526227 1.080335 0.674599 0.060 Uiso 1 1 calc R U . . .
C54 C 0.5729(3) 1.0177(3) 0.6116(3) 0.0467(14) Uani 1 1 d . . . . .
H54 H 0.630321 1.040750 0.612649 0.056 Uiso 1 1 calc R U . . .
C55 C 0.5512(4) 0.9606(3) 0.5734(3) 0.0490(15) Uani 1 1 d . . . . .
H55 H 0.594188 0.943999 0.548381 0.059 Uiso 1 1 calc R U . . .
C56 C 0.4677(3) 0.9276(3) 0.5712(3) 0.0390(12) Uani 1 1 d . . . . .
H56 H 0.453043 0.888499 0.544340 0.047 Uiso 1 1 calc R U . . .
C57 C 0.2377(3) 0.9262(2) 0.5161(2) 0.0282(10) Uani 1 1 d . . . . .
C58 C 0.1936(3) 0.8746(3) 0.4774(2) 0.0344(11) Uani 1 1 d . . . . .
H58 H 0.192452 0.829645 0.494245 0.041 Uiso 1 1 calc R U . . .
C59 C 0.1510(3) 0.8883(3) 0.4142(3) 0.0406(12) Uani 1 1 d . . . . .
H59 H 0.119647 0.852849 0.387683 0.049 Uiso 1 1 calc R U . . .
C60 C 0.1538(3) 0.9538(3) 0.3893(3) 0.0413(13) Uani 1 1 d . . . . .
H60 H 0.124102 0.963211 0.345802 0.050 Uiso 1 1 calc R U . . .
C61 C 0.1994(3) 1.0050(3) 0.4272(3) 0.0380(12) Uani 1 1 d . . . . .
H61 H 0.201925 1.049600 0.409939 0.046 Uiso 1 1 calc R U . . .
C62 C 0.2414(3) 0.9916(2) 0.4903(2) 0.0313(10) Uani 1 1 d . . . . .
H62 H 0.273175 1.027024 0.516523 0.038 Uiso 1 1 calc R U . . .
C63 C 0.2373(3) 0.9384(2) 0.6594(2) 0.0298(10) Uani 1 1 d . . . . .
C64 C 0.2776(3) 0.9145(3) 0.7215(2) 0.0344(11) Uani 1 1 d . . . . .
H64 H 0.329606 0.884644 0.726045 0.041 Uiso 1 1 calc R U . . .
C65 C 0.2433(3) 0.9333(3) 0.7768(3) 0.0389(12) Uani 1 1 d . . . . .
C66 C 0.1815(4) 0.9888(3) 0.7695(3) 0.0433(13) Uani 1 1 d . . . . .
H66 H 0.168007 1.010849 0.807027 0.052 Uiso 1 1 calc R U . . .
C67 C 0.1402(4) 1.0117(3) 0.7089(3) 0.0395(12) Uani 1 1 d . . . . .
H67 H 0.098127 1.049066 0.705322 0.047 Uiso 1 1 calc R U . . .
C68 C 0.1583(3) 0.9813(2) 0.6524(3) 0.0340(11) Uani 1 1 d . . . . .
C69 C 0.0810(3) 0.9806(2) 0.5933(3) 0.0362(12) Uani 1 1 d . . . . .
H69A H 0.107187 0.990498 0.554088 0.043 Uiso 1 1 calc R U . . .
H69B H 0.035286 1.016741 0.597531 0.043 Uiso 1 1 calc R U . . .
C70 C 0.0304(3) 0.9094(3) 0.5851(3) 0.0356(11) Uani 1 1 d . . . . .
H70A H -0.036374 0.916614 0.566314 0.043 Uiso 1 1 calc R U . . .
H70B H 0.057400 0.881342 0.554027 0.043 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'
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
O8 Dy1 O7 87.99(12) . . ?
O8 Dy1 O4 144.14(13) . . ?
O7 Dy1 O4 93.99(13) . . ?
O8 Dy1 O6 144.47(13) . . ?
O7 Dy1 O6 85.50(12) . . ?
O4 Dy1 O6 71.25(13) . . ?
O8 Dy1 O2 92.10(12) . . ?
O7 Dy1 O2 144.17(13) . . ?
O4 Dy1 O2 106.20(13) . . ?
O6 Dy1 O2 73.90(12) . . ?
O8 Dy1 O1 82.24(13) . . ?
O7 Dy1 O1 145.19(12) . . ?
O4 Dy1 O1 75.87(14) . . ?
O6 Dy1 O1 120.71(13) . . ?
O2 Dy1 O1 69.86(13) . . ?
O8 Dy1 O3 74.10(12) . . ?
O7 Dy1 O3 72.85(13) . . ?
O4 Dy1 O3 72.37(12) . . ?
O6 Dy1 O3 135.80(12) . . ?
O2 Dy1 O3 141.15(13) . . ?
O1 Dy1 O3 72.34(12) . . ?
O8 Dy1 O5 73.40(12) . . ?
O7 Dy1 O5 74.86(12) . . ?
O4 Dy1 O5 141.47(13) . . ?
O6 Dy1 O5 71.18(12) . . ?
O2 Dy1 O5 70.90(13) . . ?
O1 Dy1 O5 132.43(13) . . ?
O3 Dy1 O5 134.38(12) . . ?
C4B O1 Dy1 136.0(3) . . ?
C2 O1 Dy1 136.0(3) . . ?
C2B O2 Dy1 139.4(4) . . ?
C4 O2 Dy1 139.4(4) . . ?
C12 O3 Dy1 132.2(3) . . ?
C14 O4 Dy1 136.4(3) . . ?
C22 O5 Dy1 130.4(3) . . ?
C24 O6 Dy1 132.1(3) . . ?
P1 O7 Dy1 165.1(2) . . ?
P2 O8 Dy1 167.0(2) . . ?
O7 P1 C31 108.4(2) . . ?
O7 P1 C43 115.1(2) . . ?
C31 P1 C43 111.8(2) . . ?
O7 P1 C37 111.2(2) . . ?
C31 P1 C37 106.2(2) . . ?
C43 P1 C37 103.7(2) . . ?
O8 P2 C63 111.6(2) . . ?
O8 P2 C57 108.1(2) . . ?
C63 P2 C57 114.1(2) . . ?
O8 P2 C51 112.05(19) . . ?
C63 P2 C51 106.3(2) . . ?
C57 P2 C51 104.6(2) . . ?
F3 C1 F2 101.2(6) . . ?
F3 C1 F1 104.1(6) . . ?
F2 C1 F1 104.7(6) . . ?
F3 C1 C2 114.3(5) . . ?
F2 C1 C2 112.7(6) . . ?
F1 C1 C2 118.0(5) . . ?
O1 C2 C3 128.2(5) . . ?
O1 C2 C1 114.7(5) . . ?
C3 C2 C1 117.1(5) . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O2 C4 C3 124.7(5) . . ?
O2 C4 C5 115.3(5) . . ?
C3 C4 C5 119.9(5) . . ?
C6 C5 C4 127.2(7) . . ?
C6 C5 S1 112.4(5) . . ?
C4 C5 S1 119.9(5) . . ?
C5 C6 C7 110.0(8) . . ?
C5 C6 H6 125.0 . . ?
C7 C6 H6 125.0 . . ?
C8 C7 C6 111.8(8) . . ?
C8 C7 H7 124.1 . . ?
C6 C7 H7 124.1 . . ?
C7 C8 S1 113.7(7) . . ?
C7 C8 H8 123.1 . . ?
S1 C8 H8 123.1 . . ?
C5 S1 C8 91.9(4) . . ?
F2B C1B F1B 112.3(15) . . ?
F2B C1B F3B 92.4(15) . . ?
F1B C1B F3B 94.0(16) . . ?
F2B C1B C2B 124.1(12) . . ?
F1B C1B C2B 119.8(12) . . ?
F3B C1B C2B 102.6(12) . . ?
O2 C2B C3B 124.7(5) . . ?
O2 C2B C1B 115.3(5) . . ?
C3B C2B C1B 119.9(5) . . ?
C4B C3B C2B 120.6(5) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
O1 C4B C3B 128.2(5) . . ?
O1 C4B C5B 114.7(5) . . ?
C3B C4B C5B 117.1(5) . . ?
C6B C5B C4B 128.0(15) . . ?
C6B C5B S1B 114.4(18) . . ?
C4B C5B S1B 109.3(7) . . ?
C5B C6B C7B 104(2) . . ?
C5B C6B H6B 128.0 . . ?
C7B C6B H6B 128.0 . . ?
C8B C7B C6B 107(2) . . ?
C8B C7B H7B 126.4 . . ?
C6B C7B H7B 126.4 . . ?
C7B C8B S1B 111.9(17) . . ?
C7B C8B H8B 124.1 . . ?
S1B C8B H8B 124.1 . . ?
C5B S1B C8B 88.1(11) . . ?
F12 C11 F13 104.8(6) . . ?
F12 C11 F11 105.4(7) . . ?
F13 C11 F11 103.8(6) . . ?
F12 C11 C12 115.0(6) . . ?
F13 C11 C12 115.5(6) . . ?
F11 C11 C12 111.2(6) . . ?
O3 C12 C13 128.3(5) . . ?
O3 C12 C11 113.3(5) . . ?
C13 C12 C11 118.3(6) . . ?
C12 C13 C14 122.9(6) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
O4 C14 C13 124.8(5) . . ?
O4 C14 C15B 116.8(5) . . ?
C13 C14 C15B 118.3(5) . . ?
O4 C14 C15 116.8(5) . . ?
C13 C14 C15 118.3(5) . . ?
C16 C15 C14 127.6(11) . . ?
C16 C15 S2 111.8(10) . . ?
C14 C15 S2 120.5(5) . . ?
C15 C16 C17 112.5(16) . . ?
C15 C16 H16 123.7 . . ?
C17 C16 H16 123.7 . . ?
C18 C17 C16 110.7(16) . . ?
C18 C17 H17 124.6 . . ?
C16 C17 H17 124.6 . . ?
C17 C18 S2 110.3(14) . . ?
C17 C18 H18 124.8 . . ?
S2 C18 H18 124.8 . . ?
C15 S2 C18 94.5(8) . . ?
C16B C15B C14 120.7(12) . . ?
C16B C15B S2B 111.3(11) . . ?
C14 C15B S2B 127.9(5) . . ?
C15B C16B C17B 115.0(17) . . ?
C15B C16B H16B 122.5 . . ?
C17B C16B H16B 122.5 . . ?
C18B C17B C16B 109.1(19) . . ?
C18B C17B H17B 125.4 . . ?
C16B C17B H17B 125.4 . . ?
C17B C18B S2B 112.1(16) . . ?
C17B C18B H18B 123.9 . . ?
S2B C18B H18B 123.9 . . ?
C15B S2B C18B 92.4(9) . . ?
F21 C21 F23 107.0(5) . . ?
F21 C21 F22 106.0(5) . . ?
F23 C21 F22 105.5(6) . . ?
F21 C21 C22 111.9(5) . . ?
F23 C21 C22 114.9(5) . . ?
F22 C21 C22 110.9(5) . . ?
O5 C22 C23 128.2(5) . . ?
O5 C22 C21 113.5(4) . . ?
C23 C22 C21 118.3(5) . . ?
C24 C23 C22 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
O6 C24 C23 125.5(5) . . ?
O6 C24 C25B 115.1(5) . . ?
C23 C24 C25B 119.4(4) . . ?
O6 C24 C25 115.1(5) . . ?
C23 C24 C25 119.4(4) . . ?
C26 C25 C24 128.9(9) . . ?
C26 C25 S3 111.8(8) . . ?
C24 C25 S3 119.2(4) . . ?
C25 C26 C27 113.9(13) . . ?
C25 C26 H26 123.0 . . ?
C27 C26 H26 123.0 . . ?
C28 C27 C26 110.0(13) . . ?
C28 C27 H27 125.0 . . ?
C26 C27 H27 125.0 . . ?
C27 C28 S3 112.1(11) . . ?
C27 C28 H28 123.9 . . ?
S3 C28 H28 123.9 . . ?
C25 S3 C28 92.1(5) . . ?
C26B C25B C24 121.6(10) . . ?
C26B C25B S3B 112.4(9) . . ?
C24 C25B S3B 125.9(4) . . ?
C25B C26B C27B 113.8(16) . . ?
C25B C26B H26B 123.1 . . ?
C27B C26B H26B 123.1 . . ?
C28B C27B C26B 109.9(19) . . ?
C28B C27B H27B 125.1 . . ?
C26B C27B H27B 125.1 . . ?
C27B C28B S3B 112.9(17) . . ?
C27B C28B H28B 123.6 . . ?
S3B C28B H28B 123.6 . . ?
C25B S3B C28B 90.9(9) . . ?
C32 C31 C36 119.5(5) . . ?
C32 C31 P1 118.2(4) . . ?
C36 C31 P1 122.3(4) . . ?
C31 C32 C33 119.5(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.0(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C31 120.7(5) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C42 119.0(5) . . ?
C38 C37 P1 117.7(4) . . ?
C42 C37 P1 123.2(5) . . ?
C37 C38 C39 120.2(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.2(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.1(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.1(6) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C44 C43 C48 118.9(4) . . ?
C44 C43 P1 113.3(4) . . ?
C48 C43 P1 127.7(4) . . ?
C45 C44 C43 121.7(5) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 116.5(5) . . ?
C46 C45 C70 121.8(4) . . ?
C44 C45 C70 121.0(4) . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 122.6(5) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C47 C48 C43 115.7(5) . . ?
C47 C48 C49 116.7(5) . . ?
C43 C48 C49 125.5(4) . . ?
C48 C49 C50 112.1(4) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C65 C50 C49 113.3(5) . . ?
C65 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C65 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C56 C51 C52 119.7(4) . . ?
C56 C51 P2 116.5(4) . . ?
C52 C51 P2 123.7(4) . . ?
C51 C52 C53 119.3(5) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 120.5(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.6(5) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C51 C56 C55 120.4(5) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C62 119.6(5) . . ?
C58 C57 P2 118.8(4) . . ?
C62 C57 P2 121.5(4) . . ?
C59 C58 C57 119.9(5) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 119.9(5) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C57 120.4(5) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
C64 C63 C68 119.0(4) . . ?
C64 C63 P2 112.3(3) . . ?
C68 C63 P2 128.6(4) . . ?
C65 C64 C63 121.9(5) . . ?
C65 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
C64 C65 C66 116.0(5) . . ?
C64 C65 C50 120.2(5) . . ?
C66 C65 C50 123.0(5) . . ?
C67 C66 C65 120.9(5) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 121.7(5) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C63 116.7(5) . . ?
C67 C68 C69 117.8(4) . . ?
C63 C68 C69 123.3(5) . . ?
C68 C69 C70 111.2(4) . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C45 C70 C69 112.9(4) . . ?
C45 C70 H70A 109.0 . . ?
C69 C70 H70A 109.0 . . ?
C45 C70 H70B 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
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 O8 2.256(3) . ?
Dy1 O7 2.272(3) . ?
Dy1 O4 2.315(4) . ?
Dy1 O6 2.345(3) . ?
Dy1 O2 2.352(3) . ?
Dy1 O1 2.379(4) . ?
Dy1 O3 2.423(3) . ?
Dy1 O5 2.433(4) . ?
O1 C4B 1.253(6) . ?
O1 C2 1.253(6) . ?
O2 C2B 1.246(6) . ?
O2 C4 1.246(6) . ?
O3 C12 1.240(6) . ?
O4 C14 1.256(7) . ?
O5 C22 1.246(6) . ?
O6 C24 1.263(6) . ?
O7 P1 1.489(4) . ?
O8 P2 1.488(4) . ?
P1 C31 1.784(5) . ?
P1 C43 1.794(5) . ?
P1 C37 1.800(5) . ?
P2 C63 1.797(5) . ?
P2 C57 1.797(5) . ?
P2 C51 1.801(4) . ?
F1 C1 1.344(7) . ?
F2 C1 1.339(8) . ?
F3 C1 1.326(7) . ?
C1 C2 1.507(7) . ?
C2 C3 1.381(6) . ?
C3 C4 1.394(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.500(6) . ?
C5 C6 1.375(10) . ?
C5 S1 1.644(7) . ?
C6 C7 1.412(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.313(11) . ?
C7 H7 0.9500 . ?
C8 S1 1.658(8) . ?
C8 H8 0.9500 . ?
F1B C1B 1.325(14) . ?
F2B C1B 1.282(14) . ?
F3B C1B 1.427(15) . ?
C1B C2B 1.500(6) . ?
C2B C3B 1.394(7) . ?
C3B C4B 1.381(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.507(7) . ?
C5B C6B 1.328(17) . ?
C5B S1B 1.570(13) . ?
C6B C7B 1.44(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.328(17) . ?
C7B H7B 0.9500 . ?
C8B S1B 1.709(16) . ?
C8B H8B 0.9500 . ?
F11 C11 1.357(8) . ?
F12 C11 1.280(8) . ?
F13 C11 1.324(7) . ?
C11 C12 1.510(8) . ?
C12 C13 1.384(8) . ?
C13 C14 1.396(8) . ?
C13 H13 0.9500 . ?
C14 C15B 1.486(7) . ?
C14 C15 1.486(7) . ?
C15 C16 1.325(15) . ?
C15 S2 1.590(7) . ?
C16 C17 1.437(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.309(13) . ?
C17 H17 0.9500 . ?
C18 S2 1.687(12) . ?
C18 H18 0.9500 . ?
C15B C16B 1.310(17) . ?
C15B S2B 1.631(8) . ?
C16B C17B 1.430(19) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.310(14) . ?
C17B H17B 0.9500 . ?
C18B S2B 1.711(13) . ?
C18B H18B 0.9500 . ?
F21 C21 1.318(7) . ?
F22 C21 1.325(7) . ?
F23 C21 1.324(6) . ?
C21 C22 1.533(7) . ?
C22 C23 1.398(7) . ?
C23 C24 1.396(7) . ?
C23 H23 0.9500 . ?
C24 C25B 1.493(6) . ?
C24 C25 1.493(6) . ?
C25 C26 1.324(12) . ?
C25 S3 1.659(6) . ?
C26 C27 1.432(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.334(10) . ?
C27 H27 0.9500 . ?
C28 S3 1.707(9) . ?
C28 H28 0.9500 . ?
C25B C26B 1.324(15) . ?
C25B S3B 1.665(6) . ?
C26B C27B 1.424(18) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.328(14) . ?
C27B H27B 0.9500 . ?
C28B S3B 1.716(13) . ?
C28B H28B 0.9500 . ?
C31 C32 1.378(7) . ?
C31 C36 1.389(7) . ?
C32 C33 1.391(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.365(8) . ?
C37 C42 1.382(7) . ?
C38 C39 1.380(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.352(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.362(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.406(7) . ?
C43 C48 1.409(7) . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(7) . ?
C45 C70 1.515(7) . ?
C46 C47 1.367(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.512(8) . ?
C49 C50 1.564(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C65 1.511(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.375(7) . ?
C51 C52 1.382(7) . ?
C52 C53 1.397(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.378(7) . ?
C57 C62 1.394(7) . ?
C58 C59 1.377(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.370(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.402(7) . ?
C63 C68 1.413(6) . ?
C64 C65 1.399(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.403(8) . ?
C66 C67 1.374(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.396(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.509(7) . ?
C69 C70 1.572(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
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 O7 P1 C31 -165.0(8) . . . . ?
Dy1 O7 P1 C43 -38.9(10) . . . . ?
Dy1 O7 P1 C37 78.6(9) . . . . ?
Dy1 O8 P2 C63 -108.4(10) . . . . ?
Dy1 O8 P2 C57 125.4(10) . . . . ?
Dy1 O8 P2 C51 10.7(11) . . . . ?
Dy1 O1 C2 C3 -2.4(9) . . . . ?
Dy1 O1 C2 C1 176.4(4) . . . . ?
F3 C1 C2 O1 46.1(8) . . . . ?
F2 C1 C2 O1 -68.8(7) . . . . ?
F1 C1 C2 O1 168.9(6) . . . . ?
F3 C1 C2 C3 -134.9(7) . . . . ?
F2 C1 C2 C3 110.2(7) . . . . ?
F1 C1 C2 C3 -12.1(9) . . . . ?
O1 C2 C3 C4 -1.3(10) . . . . ?
C1 C2 C3 C4 179.9(5) . . . . ?
Dy1 O2 C4 C3 14.2(9) . . . . ?
Dy1 O2 C4 C5 -167.7(4) . . . . ?
C2 C3 C4 O2 -3.9(9) . . . . ?
C2 C3 C4 C5 178.0(5) . . . . ?
O2 C4 C5 C6 153.8(7) . . . . ?
C3 C4 C5 C6 -28.0(10) . . . . ?
O2 C4 C5 S1 -18.1(8) . . . . ?
C3 C4 C5 S1 160.1(5) . . . . ?
C4 C5 C6 C7 -175.0(7) . . . . ?
S1 C5 C6 C7 -2.5(10) . . . . ?
C5 C6 C7 C8 0.6(12) . . . . ?
C6 C7 C8 S1 1.6(12) . . . . ?
C6 C5 S1 C8 3.0(7) . . . . ?
C4 C5 S1 C8 176.0(6) . . . . ?
C7 C8 S1 C5 -2.7(8) . . . . ?
Dy1 O2 C2B C3B 14.2(9) . . . . ?
Dy1 O2 C2B C1B -167.7(4) . . . . ?
F2B C1B C2B O2 48.4(17) . . . . ?
F1B C1B C2B O2 -155.5(18) . . . . ?
F3B C1B C2B O2 -53.3(15) . . . . ?
F2B C1B C2B C3B -133.3(16) . . . . ?
F1B C1B C2B C3B 22.8(19) . . . . ?
F3B C1B C2B C3B 124.9(15) . . . . ?
O2 C2B C3B C4B -3.9(9) . . . . ?
C1B C2B C3B C4B 178.0(5) . . . . ?
Dy1 O1 C4B C3B -2.4(9) . . . . ?
Dy1 O1 C4B C5B 176.4(4) . . . . ?
C2B C3B C4B O1 -1.3(10) . . . . ?
C2B C3B C4B C5B 179.9(5) . . . . ?
O1 C4B C5B C6B -161(4) . . . . ?
C3B C4B C5B C6B 18(4) . . . . ?
O1 C4B C5B S1B -15.2(14) . . . . ?
C3B C4B C5B S1B 163.8(13) . . . . ?
C4B C5B C6B C7B -175(3) . . . . ?
S1B C5B C6B C7B 41(5) . . . . ?
C5B C6B C7B C8B -35(6) . . . . ?
C6B C7B C8B S1B 17(7) . . . . ?
C6B C5B S1B C8B -27(4) . . . . ?
C4B C5B S1B C8B -178(2) . . . . ?
C7B C8B S1B C5B 4(5) . . . . ?
Dy1 O3 C12 C13 3.8(10) . . . . ?
Dy1 O3 C12 C11 -174.6(4) . . . . ?
F12 C11 C12 O3 -45.6(9) . . . . ?
F13 C11 C12 O3 -168.0(6) . . . . ?
F11 C11 C12 O3 74.1(7) . . . . ?
F12 C11 C12 C13 135.9(8) . . . . ?
F13 C11 C12 C13 13.5(10) . . . . ?
F11 C11 C12 C13 -104.5(8) . . . . ?
O3 C12 C13 C14 2.4(12) . . . . ?
C11 C12 C13 C14 -179.3(7) . . . . ?
Dy1 O4 C14 C13 -22.1(10) . . . . ?
Dy1 O4 C14 C15B 156.7(4) . . . . ?
Dy1 O4 C14 C15 156.7(4) . . . . ?
C12 C13 C14 O4 6.0(11) . . . . ?
C12 C13 C14 C15B -172.9(6) . . . . ?
C12 C13 C14 C15 -172.9(6) . . . . ?
O4 C14 C15 C16 -168.3(12) . . . . ?
C13 C14 C15 C16 10.6(14) . . . . ?
O4 C14 C15 S2 7.2(9) . . . . ?
C13 C14 C15 S2 -173.8(6) . . . . ?
C14 C15 C16 C17 176.3(11) . . . . ?
S2 C15 C16 C17 0.4(10) . . . . ?
C15 C16 C17 C18 1.9(11) . . . . ?
C16 C17 C18 S2 -3.1(15) . . . . ?
C16 C15 S2 C18 -1.9(12) . . . . ?
C14 C15 S2 C18 -178.1(10) . . . . ?
C17 C18 S2 C15 3.0(15) . . . . ?
O4 C14 C15B C16B 3.7(14) . . . . ?
C13 C14 C15B C16B -177.3(13) . . . . ?
O4 C14 C15B S2B -171.9(8) . . . . ?
C13 C14 C15B S2B 7.1(12) . . . . ?
C14 C15B C16B C17B -177.1(11) . . . . ?
S2B C15B C16B C17B -0.9(10) . . . . ?
C15B C16B C17B C18B -0.4(12) . . . . ?
C16B C17B C18B S2B 1.4(17) . . . . ?
C16B C15B S2B C18B 1.4(13) . . . . ?
C14 C15B S2B C18B 177.3(13) . . . . ?
C17B C18B S2B C15B -1.7(17) . . . . ?
Dy1 O5 C22 C23 -19.3(9) . . . . ?
Dy1 O5 C22 C21 159.8(4) . . . . ?
F21 C21 C22 O5 54.6(7) . . . . ?
F23 C21 C22 O5 176.9(6) . . . . ?
F22 C21 C22 O5 -63.6(7) . . . . ?
F21 C21 C22 C23 -126.1(6) . . . . ?
F23 C21 C22 C23 -3.9(9) . . . . ?
F22 C21 C22 C23 115.7(6) . . . . ?
O5 C22 C23 C24 1.3(10) . . . . ?
C21 C22 C23 C24 -177.9(5) . . . . ?
Dy1 O6 C24 C23 35.6(8) . . . . ?
Dy1 O6 C24 C25B -144.3(4) . . . . ?
Dy1 O6 C24 C25 -144.3(4) . . . . ?
C22 C23 C24 O6 -8.5(9) . . . . ?
C22 C23 C24 C25B 171.5(5) . . . . ?
C22 C23 C24 C25 171.5(5) . . . . ?
O6 C24 C25 C26 169.5(8) . . . . ?
C23 C24 C25 C26 -10.4(10) . . . . ?
O6 C24 C25 S3 -9.1(7) . . . . ?
C23 C24 C25 S3 171.0(4) . . . . ?
C24 C25 C26 C27 -178.6(8) . . . . ?
S3 C25 C26 C27 0.1(8) . . . . ?
C25 C26 C27 C28 -0.6(9) . . . . ?
C26 C27 C28 S3 0.8(10) . . . . ?
C26 C25 S3 C28 0.3(8) . . . . ?
C24 C25 S3 C28 179.1(6) . . . . ?
C27 C28 S3 C25 -0.6(9) . . . . ?
O6 C24 C25B C26B -12.0(11) . . . . ?
C23 C24 C25B C26B 168.1(10) . . . . ?
O6 C24 C25B S3B 165.8(5) . . . . ?
C23 C24 C25B S3B -14.2(8) . . . . ?
C24 C25B C26B C27B 179.4(9) . . . . ?
S3B C25B C26B C27B 1.4(9) . . . . ?
C25B C26B C27B C28B -0.2(11) . . . . ?
C26B C27B C28B S3B -1.0(15) . . . . ?
C26B C25B S3B C28B -1.7(11) . . . . ?
C24 C25B S3B C28B -179.6(10) . . . . ?
C27B C28B S3B C25B 1.5(14) . . . . ?
O7 P1 C31 C32 17.3(5) . . . . ?
C43 P1 C31 C32 -110.6(4) . . . . ?
C37 P1 C31 C32 136.9(4) . . . . ?
O7 P1 C31 C36 -162.5(4) . . . . ?
C43 P1 C31 C36 69.5(5) . . . . ?
C37 P1 C31 C36 -42.9(5) . . . . ?
C36 C31 C32 C33 -0.6(8) . . . . ?
P1 C31 C32 C33 179.5(4) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C32 C33 C34 C35 0.3(9) . . . . ?
C33 C34 C35 C36 -0.2(10) . . . . ?
C34 C35 C36 C31 -0.3(9) . . . . ?
C32 C31 C36 C35 0.8(8) . . . . ?
P1 C31 C36 C35 -179.4(5) . . . . ?
O7 P1 C37 C38 33.4(5) . . . . ?
C31 P1 C37 C38 -84.4(5) . . . . ?
C43 P1 C37 C38 157.6(5) . . . . ?
O7 P1 C37 C42 -148.7(5) . . . . ?
C31 P1 C37 C42 93.5(5) . . . . ?
C43 P1 C37 C42 -24.5(5) . . . . ?
C42 C37 C38 C39 -1.1(10) . . . . ?
P1 C37 C38 C39 176.9(6) . . . . ?
C37 C38 C39 C40 1.0(13) . . . . ?
C38 C39 C40 C41 0.3(13) . . . . ?
C39 C40 C41 C42 -1.4(12) . . . . ?
C40 C41 C42 C37 1.2(11) . . . . ?
C38 C37 C42 C41 0.0(9) . . . . ?
P1 C37 C42 C41 -177.9(5) . . . . ?
O7 P1 C43 C44 54.8(4) . . . . ?
C31 P1 C43 C44 179.1(3) . . . . ?
C37 P1 C43 C44 -66.8(4) . . . . ?
O7 P1 C43 C48 -129.1(4) . . . . ?
C31 P1 C43 C48 -4.8(5) . . . . ?
C37 P1 C43 C48 109.2(5) . . . . ?
C48 C43 C44 C45 -3.4(7) . . . . ?
P1 C43 C44 C45 173.1(3) . . . . ?
C43 C44 C45 C46 -13.8(7) . . . . ?
C43 C44 C45 C70 156.9(4) . . . . ?
C44 C45 C46 C47 16.1(7) . . . . ?
C70 C45 C46 C47 -154.6(5) . . . . ?
C45 C46 C47 C48 -1.0(8) . . . . ?
C46 C47 C48 C43 -16.1(7) . . . . ?
C46 C47 C48 C49 148.5(5) . . . . ?
C44 C43 C48 C47 17.9(7) . . . . ?
P1 C43 C48 C47 -158.0(4) . . . . ?
C44 C43 C48 C49 -145.2(5) . . . . ?
P1 C43 C48 C49 38.9(7) . . . . ?
C47 C48 C49 C50 -92.8(6) . . . . ?
C43 C48 C49 C50 70.2(7) . . . . ?
C48 C49 C50 C65 22.1(7) . . . . ?
O8 P2 C51 C56 49.0(4) . . . . ?
C63 P2 C51 C56 171.1(4) . . . . ?
C57 P2 C51 C56 -67.9(4) . . . . ?
O8 P2 C51 C52 -134.1(4) . . . . ?
C63 P2 C51 C52 -11.9(5) . . . . ?
C57 P2 C51 C52 109.1(5) . . . . ?
C56 C51 C52 C53 0.9(8) . . . . ?
P2 C51 C52 C53 -175.9(4) . . . . ?
C51 C52 C53 C54 -0.7(9) . . . . ?
C52 C53 C54 C55 -0.1(10) . . . . ?
C53 C54 C55 C56 0.8(9) . . . . ?
C52 C51 C56 C55 -0.3(8) . . . . ?
P2 C51 C56 C55 176.8(4) . . . . ?
C54 C55 C56 C51 -0.6(9) . . . . ?
O8 P2 C57 C58 16.4(4) . . . . ?
C63 P2 C57 C58 -108.4(4) . . . . ?
C51 P2 C57 C58 135.9(4) . . . . ?
O8 P2 C57 C62 -159.8(4) . . . . ?
C63 P2 C57 C62 75.4(4) . . . . ?
C51 P2 C57 C62 -40.2(4) . . . . ?
C62 C57 C58 C59 -2.0(7) . . . . ?
P2 C57 C58 C59 -178.2(4) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C58 C59 C60 C61 0.4(8) . . . . ?
C59 C60 C61 C62 -0.8(7) . . . . ?
C60 C61 C62 C57 -0.2(7) . . . . ?
C58 C57 C62 C61 1.6(7) . . . . ?
P2 C57 C62 C61 177.7(3) . . . . ?
O8 P2 C63 C64 49.4(4) . . . . ?
C57 P2 C63 C64 172.3(3) . . . . ?
C51 P2 C63 C64 -73.1(4) . . . . ?
O8 P2 C63 C68 -128.8(4) . . . . ?
C57 P2 C63 C68 -5.9(5) . . . . ?
C51 P2 C63 C68 108.7(4) . . . . ?
C68 C63 C64 C65 -1.7(7) . . . . ?
P2 C63 C64 C65 179.9(4) . . . . ?
C63 C64 C65 C66 -14.1(7) . . . . ?
C63 C64 C65 C50 156.0(5) . . . . ?
C49 C50 C65 C64 -99.6(6) . . . . ?
C49 C50 C65 C66 69.8(7) . . . . ?
C64 C65 C66 C67 15.3(7) . . . . ?
C50 C65 C66 C67 -154.5(5) . . . . ?
C65 C66 C67 C68 -0.6(8) . . . . ?
C66 C67 C68 C63 -15.6(7) . . . . ?
C66 C67 C68 C69 148.1(5) . . . . ?
C64 C63 C68 C67 16.5(7) . . . . ?
P2 C63 C68 C67 -165.4(4) . . . . ?
C64 C63 C68 C69 -146.2(5) . . . . ?
P2 C63 C68 C69 31.9(7) . . . . ?
C67 C68 C69 C70 -99.7(5) . . . . ?
C63 C68 C69 C70 62.8(6) . . . . ?
C46 C45 C70 C69 63.2(6) . . . . ?
C44 C45 C70 C69 -107.0(5) . . . . ?
C68 C69 C70 C45 25.0(6) . . . . ?
