#------------------------------------------------------------------------------
#$Date: 2024-10-02 00:54:30 +0200 (Wed 02 de Oct de 2024) $
#$Revision: 294974 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717129.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_7717129
loop_
_publ_author_name
'Ruan, Ting-Ting'
'Moreno-Pineda, Eufemio'
'Paul, Sagar'
'Schulze, Michael'
'Schlittenhardt, Sören'
'Mizuno, Asato'
'Wernsdorfer, Wolfgang'
'Ruben, Mario'
_publ_section_title
;
 Modulating Quantum Tunnelling of Magnetization in Dy isotopologue Dimers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT01769B
_journal_year                    2024
_chemical_formula_moiety         'C64 H42 Dy2 F12 N8 O10'
_chemical_formula_sum            'C64 H42 Dy2 F12 N8 O10'
_chemical_formula_weight         1636.069
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jgg3l
_audit_creation_date             2022-04-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                92.968(3)
_cell_angle_beta                 100.310(3)
_cell_angle_gamma                116.870(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5306(5)
_cell_length_b                   13.9571(6)
_cell_length_c                   18.7997(6)
_cell_measurement_reflns_used    19776
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.0670
_cell_measurement_theta_min      1.4910
_cell_volume                     3080.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00  90.00   1.00  300.60    --    0.00 180.00  84.00  180
  2  ω    -90.00 -30.00   1.00  300.60    --    0.00 180.00 266.00   60
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0305582000
_diffrn_orient_matrix_UB_12      0.0180108000
_diffrn_orient_matrix_UB_13      0.0370058000
_diffrn_orient_matrix_UB_21      -0.0440316000
_diffrn_orient_matrix_UB_22      -0.0445852000
_diffrn_orient_matrix_UB_23      0.0106785000
_diffrn_orient_matrix_UB_31      0.0277282000
_diffrn_orient_matrix_UB_32      -0.0317698000
_diffrn_orient_matrix_UB_33      -0.0046452000
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.9966
_diffrn_reflns_Laue_measured_fraction_max 0.9966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32820
_diffrn_reflns_point_group_measured_fraction_full 0.9966
_diffrn_reflns_point_group_measured_fraction_max 0.9966
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94749
_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_colour_primary    yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             1605.430
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.7095
_refine_diff_density_min         -1.1324
_refine_diff_density_rms         0.1659
_refine_ls_d_res_high            0.7800
_refine_ls_d_res_low             9.5620
_refine_ls_goodness_of_fit_ref   1.0351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     875
_refine_ls_number_reflns         13541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0351
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.0038
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²+0.2854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                11333
_reflns_number_total             13541
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01769b2.cif
_cod_data_source_block           TR-407
_cod_database_code               7717129
_chemical_oxdiff_formula         'C H N O Dy'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F9) = Uanis(F14)
Uanis(F7) = Uanis(F13)
Uanis(F8) = Uanis(F00O)
3. Others
 Sof(F13)=Sof(F14)=Sof(F00O)=1-FVAR(1)
 Sof(F8)=Sof(F7)=Sof(F9)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C40(H40), C54(H54), C57(H57), C23(H23), C37(H37), C22(H22),
 C21(H21), C52(H52), C53(H53), C60(H60), C44(H44), C64(H64), C12(H12), C18(H18),
  C13(H13), C41(H41), C1(H1), C6(H6), C34(H34), C61(H61), C30(H30), C51(H51),
 C27(H27), C63(H63), C2(H2), C4(H4), C50(H50), C62(H62), C14(H14), C43(H43),
 C16(H16), C10(H10), C15(H15), C9(H9), C42(H42), C47(H47), C11(H11), C31(H31),
 C32(H32), C3(H3), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.899
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_disorder_group
Dy1 Dy 0.316965(11) 0.386637(11) 0.768601(9) 0.01773(5) Uani 1.000000 . .
Dy2 Dy 0.630679(11) 0.443203(11) 0.745119(9) 0.01855(5) Uani 1.000000 . .
F2 F -0.10440(18) 0.1392(2) 0.77673(16) 0.0555(7) Uani 1.000000 . .
F12 F 0.9620(2) 0.84840(19) 0.92221(15) 0.0517(7) Uani 1.000000 . .
O10 O 0.62614(18) 0.60633(18) 0.72348(14) 0.0241(5) Uani 1.000000 . .
O3 O 0.29475(19) 0.20857(18) 0.78183(14) 0.0243(5) Uani 1.000000 . .
O8 O 0.52790(19) 0.25454(18) 0.70021(14) 0.0242(5) Uani 1.000000 . .
O2 O 0.43317(17) 0.39445(18) 0.68780(13) 0.0199(5) Uani 1.000000 . .
F10 F 0.8573(2) 0.7247(2) 0.97690(14) 0.0489(6) Uani 1.000000 . .
O9 O 0.76678(19) 0.58058(18) 0.84009(14) 0.0265(5) Uani 1.000000 . .
F3 F -0.0516(2) 0.1012(2) 0.88092(19) 0.0652(9) Uani 1.000000 . .
O5 O 0.25957(19) 0.48259(19) 0.68829(14) 0.0265(5) Uani 1.000000 . .
O6 O 0.44385(19) 0.57139(18) 0.80849(14) 0.0237(5) Uani 1.000000 . .
O1 O 0.50399(17) 0.40221(18) 0.82298(13) 0.0205(5) Uani 1.000000 . .
F1 F -0.0113(2) 0.2648(2) 0.86895(17) 0.0539(7) Uani 1.000000 . .
F4 F 0.12374(18) 0.5276(2) 0.59496(16) 0.0557(8) Uani 1.000000 . .
F6 F 0.2813(2) 0.6168(3) 0.56312(15) 0.0576(7) Uani 1.000000 . .
O4 O 0.13012(18) 0.27282(18) 0.78022(14) 0.0244(5) Uani 1.000000 . .
F11 F 0.9773(2) 0.7028(2) 0.92658(17) 0.0601(8) Uani 1.000000 . .
F5 F 0.2243(2) 0.6990(2) 0.63166(17) 0.0572(8) Uani 1.000000 . .
O7 O 0.75815(18) 0.37974(19) 0.72109(14) 0.0255(5) Uani 1.000000 . .
N8 N 0.2111(2) 0.2695(2) 0.64055(17) 0.0232(6) Uani 1.000000 . .
F8 F 0.842(3) 0.262(3) 0.596(3) 0.0537(12) Uani 0.091(9) . 1
N4 N 0.6656(2) 0.3446(2) 0.85636(17) 0.0225(6) Uani 1.000000 . .
N5 N 0.7957(2) 0.5670(2) 0.67726(19) 0.0280(7) Uani 1.000000 . .
N6 N 0.5776(2) 0.4364(2) 0.60830(17) 0.0237(6) Uani 1.000000 . .
N7 N 0.4630(2) 0.3767(2) 0.57154(17) 0.0258(6) Uani 1.000000 . .
N1 N 0.2306(2) 0.4763(2) 0.85093(17) 0.0237(6) Uani 1.000000 . .
N2 N 0.3694(2) 0.3949(2) 0.90323(17) 0.0231(6) Uani 1.000000 . .
C24 C 0.0993(3) 0.2014(3) 0.6185(2) 0.0295(8) Uani 1.000000 . .
H24 H 0.0533(3) 0.1916(3) 0.6529(2) 0.0354(10) Uiso 1.000000 R .
N3 N 0.4483(2) 0.3591(2) 0.93178(16) 0.0235(6) Uani 1.000000 . .
F7 F 0.911(4) 0.309(5) 0.709(4) 0.0810(17) Uani 0.091(9) . 1
C40 C 0.5936(3) 0.8626(3) 0.8179(2) 0.0291(8) Uani 1.000000 . .
H40 H 0.5658(3) 0.8700(3) 0.7695(2) 0.0350(10) Uiso 1.000000 R .
F9 F 0.925(4) 0.416(4) 0.662(4) 0.087(2) Uani 0.091(9) . 1
C54 C 0.3304(3) 0.0722(3) 0.6313(2) 0.0282(8) Uani 1.000000 . .
H54 H 0.3256(3) 0.1289(3) 0.6580(2) 0.0339(10) Uiso 1.000000 R .
C56 C 0.8100(3) 0.6841(3) 0.8477(2) 0.0247(7) Uani 1.000000 . .
C36 C 0.2947(3) 0.5830(3) 0.6851(2) 0.0229(7) Uani 1.000000 . .
C59 C 0.6858(3) 0.7762(3) 0.6842(2) 0.0245(7) Uani 1.000000 . .
C49 C 0.4370(3) 0.0830(3) 0.6262(2) 0.0227(7) Uani 1.000000 . .
C57 C 0.7864(3) 0.7483(3) 0.8021(2) 0.0269(8) Uani 1.000000 . .
H57 H 0.8312(3) 0.8250(3) 0.8140(2) 0.0323(9) Uiso 1.000000 R .
C29 C 0.2657(3) 0.0422(3) 0.8207(2) 0.0272(8) Uani 1.000000 . .
C23 C 0.0475(3) 0.1452(3) 0.5490(2) 0.0332(9) Uani 1.000000 . .
H23 H -0.0319(3) 0.0968(3) 0.5363(2) 0.0399(10) Uiso 1.000000 R .
C37 C 0.3818(3) 0.6713(3) 0.7319(2) 0.0254(8) Uani 1.000000 . .
H37 H 0.3942(3) 0.7420(3) 0.7235(2) 0.0305(9) Uiso 1.000000 R .
C38 C 0.4539(3) 0.6610(3) 0.7924(2) 0.0218(7) Uani 1.000000 . .
C22 C 0.1126(3) 0.1601(3) 0.4979(2) 0.0345(9) Uani 1.000000 . .
H22 H 0.0788(3) 0.1217(3) 0.4495(2) 0.0414(11) Uiso 1.000000 R .
C21 C 0.2289(3) 0.2322(3) 0.5182(2) 0.0277(8) Uani 1.000000 . .
H21 H 0.2756(3) 0.2452(3) 0.4839(2) 0.0332(9) Uiso 1.000000 R .
C58 C 0.6979(3) 0.7048(3) 0.7380(2) 0.0225(7) Uani 1.000000 . .
C39 C 0.5468(3) 0.7613(3) 0.8416(2) 0.0246(7) Uani 1.000000 . .
C20 C 0.2742(3) 0.2841(3) 0.5896(2) 0.0219(7) Uani 1.000000 . .
C52 C 0.2380(3) -0.1053(3) 0.5596(3) 0.0382(10) Uani 1.000000 . .
H52 H 0.1702(3) -0.1688(3) 0.5361(3) 0.0458(12) Uiso 1.000000 R .
C25 C -0.0191(3) 0.1746(3) 0.8359(2) 0.0333(9) Uani 1.000000 . .
C53 C 0.2323(3) -0.0211(3) 0.5973(2) 0.0365(10) Uani 1.000000 . .
H53 H 0.1603(3) -0.0272(3) 0.5999(2) 0.0438(12) Uiso 1.000000 R .
C60 C 0.7713(3) 0.8826(3) 0.6868(2) 0.0355(9) Uani 1.000000 . .
H60 H 0.8393(3) 0.9118(3) 0.7240(2) 0.0426(11) Uiso 1.000000 R .
C44 C 0.5894(3) 0.7513(3) 0.9121(2) 0.0329(9) Uani 1.000000 . .
H44 H 0.5598(3) 0.6822(3) 0.9279(2) 0.0395(11) Uiso 1.000000 R .
C28 C 0.2328(3) 0.1308(3) 0.8105(2) 0.0248(7) Uani 1.000000 . .
C17 C 0.7679(3) 0.5542(3) 0.6039(2) 0.0287(8) Uani 1.000000 . .
C64 C 0.5877(3) 0.7348(3) 0.6280(2) 0.0294(8) Uani 1.000000 . .
H64 H 0.5295(3) 0.6625(3) 0.6252(2) 0.0353(10) Uiso 1.000000 R .
C12 C 0.7420(3) 0.3069(3) 0.8686(2) 0.0284(8) Uani 1.000000 . .
H12 H 0.7965(3) 0.3254(3) 0.8393(2) 0.0340(10) Uiso 1.000000 R .
C18 C 0.6465(3) 0.4879(3) 0.5685(2) 0.0286(8) Uani 1.000000 . .
H18 H 0.6199(3) 0.4834(3) 0.5175(2) 0.0343(10) Uiso 1.000000 R .
C26 C 0.0925(3) 0.1934(3) 0.8147(2) 0.0241(7) Uani 1.000000 . .
C46 C 0.7454(3) 0.3016(3) 0.6767(2) 0.0245(7) Uani 1.000000 . .
C13 C 0.9061(3) 0.6256(3) 0.7091(3) 0.0343(9) Uani 1.000000 . .
H13 H 0.9279(3) 0.6344(3) 0.7609(3) 0.0412(11) Uiso 1.000000 R .
C41 C 0.6811(3) 0.9524(3) 0.8654(3) 0.0404(10) Uani 1.000000 . .
H41 H 0.7134(3) 1.0211(3) 0.8492(3) 0.0485(12) Uiso 1.000000 R .
C8 C 0.5915(3) 0.3200(3) 0.9003(2) 0.0222(7) Uani 1.000000 . .
C55 C 0.9021(3) 0.7405(3) 0.9179(2) 0.0316(8) Uani 1.000000 . .
C1 C 0.1547(3) 0.5095(3) 0.8248(2) 0.0310(9) Uani 1.000000 . .
H1 H 0.1401(3) 0.5138(3) 0.7741(2) 0.0372(10) Uiso 1.000000 R .
C6 C 0.3294(3) 0.4288(3) 0.9505(2) 0.0254(7) Uani 1.000000 . .
H6 H 0.3515(3) 0.4280(3) 1.0012(2) 0.0305(9) Uiso 1.000000 R .
C34 C 0.1947(4) -0.0569(3) 0.8406(3) 0.0436(11) Uani 1.000000 . .
H34 H 0.1221(4) -0.0703(3) 0.8479(3) 0.0523(13) Uiso 1.000000 R .
C5 C 0.2483(3) 0.4686(3) 0.9228(2) 0.0258(8) Uani 1.000000 . .
C61 C 0.7565(4) 0.9449(3) 0.6353(3) 0.0444(11) Uani 1.000000 . .
H61 H 0.8142(4) 1.0173(3) 0.6378(3) 0.0533(13) Uiso 1.000000 R .
C48 C 0.5405(3) 0.1880(3) 0.6605(2) 0.0234(7) Uani 1.000000 . .
C30 C 0.3714(3) 0.0598(3) 0.8112(2) 0.0350(9) Uani 1.000000 . .
H30 H 0.4206(3) 0.1268(3) 0.7978(2) 0.0420(11) Uiso 1.000000 R .
C51 C 0.3435(3) -0.0968(3) 0.5563(2) 0.0365(9) Uani 1.000000 . .
H51 H 0.3478(3) -0.1553(3) 0.5313(2) 0.0438(11) Uiso 1.000000 R .
C27 C 0.1350(3) 0.1231(3) 0.8323(2) 0.0316(9) Uani 1.000000 . .
H27 H 0.0978(3) 0.0678(3) 0.8599(2) 0.0379(10) Uiso 1.000000 R .
C63 C 0.5743(4) 0.7977(4) 0.5765(2) 0.0396(10) Uani 1.000000 . .
H63 H 0.5073(4) 0.7686(4) 0.5385(2) 0.0476(12) Uiso 1.000000 R .
C19 C 0.3987(3) 0.3580(3) 0.6190(2) 0.0218(7) Uani 1.000000 . .
C45 C 0.8544(3) 0.3177(3) 0.6549(3) 0.0344(9) Uani 1.000000 . .
C2 C 0.0962(3) 0.5381(3) 0.8679(3) 0.0386(10) Uani 1.000000 . .
H2 H 0.0431(3) 0.5615(3) 0.8470(3) 0.0463(12) Uiso 1.000000 R .
C4 C 0.1931(3) 0.4961(3) 0.9701(2) 0.0339(9) Uani 1.000000 . .
H4 H 0.2080(3) 0.4904(3) 1.0206(2) 0.0407(11) Uiso 1.000000 R .
C50 C 0.4416(3) -0.0038(3) 0.5892(2) 0.0303(8) Uani 1.000000 . .
H50 H 0.5134(3) 0.0014(3) 0.5868(2) 0.0363(10) Uiso 1.000000 R .
C62 C 0.6590(4) 0.9034(4) 0.5803(3) 0.0452(11) Uani 1.000000 . .
H62 H 0.6500(4) 0.9470(4) 0.5451(3) 0.0542(14) Uiso 1.000000 R .
C14 C 0.9905(3) 0.6741(4) 0.6714(3) 0.0461(11) Uani 1.000000 . .
H14 H 1.0675(3) 0.7173(4) 0.6968(3) 0.0553(14) Uiso 1.000000 R .
C43 C 0.6750(3) 0.8419(3) 0.9594(3) 0.0408(10) Uani 1.000000 . .
H43 H 0.7023(3) 0.8354(3) 1.0082(3) 0.0489(12) Uiso 1.000000 R .
C16 C 0.8470(3) 0.5988(3) 0.5617(3) 0.0378(10) Uani 1.000000 . .
H16 H 0.8239(3) 0.5886(3) 0.5099(3) 0.0453(12) Uiso 1.000000 R .
C7 C 0.5093(3) 0.3644(3) 0.8838(2) 0.0214(7) Uani 1.000000 . .
C10 C 0.6656(3) 0.2151(3) 0.9645(2) 0.0361(9) Uani 1.000000 . .
H10 H 0.6641(3) 0.1691(3) 1.0003(2) 0.0433(11) Uiso 1.000000 R .
C15 C 0.9606(3) 0.6587(4) 0.5968(3) 0.0501(13) Uani 1.000000 . .
H15 H 1.0172(3) 0.6887(4) 0.5692(3) 0.0601(15) Uiso 1.000000 R .
C9 C 0.5889(3) 0.2554(3) 0.9545(2) 0.0326(9) Uani 1.000000 . .
H9 H 0.5350(3) 0.2393(3) 0.9842(2) 0.0391(10) Uiso 1.000000 R .
C35 C 0.2296(3) 0.6059(3) 0.6188(2) 0.0364(9) Uani 1.000000 . .
C42 C 0.7207(3) 0.9423(3) 0.9353(3) 0.0438(11) Uani 1.000000 . .
H42 H 0.7798(3) 1.0043(3) 0.9676(3) 0.0525(13) Uiso 1.000000 R .
C47 C 0.6470(3) 0.2088(3) 0.6455(2) 0.0309(9) Uani 1.000000 . .
H47 H 0.6501(3) 0.1566(3) 0.6128(2) 0.0371(10) Uiso 1.000000 R .
C11 C 0.7450(3) 0.2428(3) 0.9217(2) 0.0354(9) Uani 1.000000 . .
H11 H 0.8005(3) 0.2182(3) 0.9287(2) 0.0425(11) Uiso 1.000000 R .
C31 C 0.4064(4) -0.0189(4) 0.8211(3) 0.0481(12) Uani 1.000000 . .
H31 H 0.4792(4) -0.0056(4) 0.8146(3) 0.0578(14) Uiso 1.000000 R .
C32 C 0.3347(4) -0.1172(4) 0.8405(3) 0.0509(12) Uani 1.000000 . .
H32 H 0.3585(4) -0.1712(4) 0.8474(3) 0.0610(15) Uiso 1.000000 R .
C3 C 0.1164(3) 0.5318(3) 0.9414(3) 0.0379(10) Uani 1.000000 . .
H3 H 0.0781(3) 0.5518(3) 0.9722(3) 0.0455(12) Uiso 1.000000 R .
C33 C 0.2299(4) -0.1358(4) 0.8496(3) 0.0525(13) Uani 1.000000 . .
H33 H 0.1806(4) -0.2033(4) 0.8623(3) 0.0630(15) Uiso 1.000000 R .
F13 F 0.9425(3) 0.3576(5) 0.7114(3) 0.0810(17) Uani 0.909(9) . 2
F14 F 0.8792(4) 0.3856(4) 0.6061(4) 0.087(2) Uani 0.909(9) . 2
F00O F 0.8502(2) 0.2262(3) 0.6246(3) 0.0537(12) Uani 0.909(9) . 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -0.09334 4.42895 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29728 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O2 Dy1 O3 86.83(8) . . ?
O5 Dy1 O3 142.47(9) . . ?
O5 Dy1 O2 83.35(8) . . ?
O6 Dy1 O3 142.07(8) . . ?
O6 Dy1 O2 86.05(8) . . ?
O6 Dy1 O5 73.24(8) . . ?
O1 Dy1 O3 71.23(7) . . ?
O1 Dy1 O2 63.43(8) . . ?
O1 Dy1 O5 133.01(8) . . ?
O1 Dy1 O6 72.28(7) . . ?
O4 Dy1 O3 70.59(8) . . ?
O4 Dy1 O2 137.79(8) . . ?
O4 Dy1 O5 93.27(8) . . ?
O4 Dy1 O6 133.24(8) . . ?
O4 Dy1 O1 133.70(8) . . ?
N8 Dy1 O3 74.08(9) . . ?
N8 Dy1 O2 64.46(8) . . ?
N8 Dy1 O5 68.99(9) . . ?
N8 Dy1 O6 133.88(9) . . ?
N8 Dy1 O1 117.62(8) . . ?
N8 Dy1 O4 75.04(9) . . ?
N1 Dy1 O3 120.07(8) . . ?
N1 Dy1 O2 152.53(8) . . ?
N1 Dy1 O5 78.04(9) . . ?
N1 Dy1 O6 69.39(8) . . ?
N1 Dy1 O1 117.16(8) . . ?
N1 Dy1 O4 64.01(8) . . ?
N1 Dy1 N8 124.98(8) . . ?
N2 Dy1 O3 76.71(9) . . ?
N2 Dy1 O2 125.16(8) . . ?
N2 Dy1 O5 137.04(9) . . ?
N2 Dy1 O6 77.28(9) . . ?
N2 Dy1 O1 61.74(8) . . ?
N2 Dy1 O4 84.69(9) . . ?
N2 Dy1 N8 148.61(9) . . ?
N2 Dy1 N1 62.53(9) . . ?
O8 Dy2 O10 139.85(8) . . ?
O2 Dy2 O10 73.01(7) . . ?
O2 Dy2 O8 70.29(8) . . ?
O9 Dy2 O10 72.51(8) . . ?
O9 Dy2 O8 146.89(8) . . ?
O9 Dy2 O2 132.39(8) . . ?
O1 Dy2 O10 93.50(8) . . ?
O1 Dy2 O8 84.48(8) . . ?
O1 Dy2 O2 63.54(8) . . ?
O1 Dy2 O9 86.94(8) . . ?
O7 Dy2 O10 130.00(8) . . ?
O7 Dy2 O8 70.61(8) . . ?
O7 Dy2 O2 133.76(8) . . ?
O7 Dy2 O9 93.73(8) . . ?
O7 Dy2 O1 134.53(8) . . ?
N4 Dy2 O10 139.53(9) . . ?
N4 Dy2 O8 74.15(9) . . ?
N4 Dy2 O2 117.58(8) . . ?
N4 Dy2 O9 73.40(8) . . ?
N4 Dy2 O1 63.48(8) . . ?
N4 Dy2 O7 73.20(9) . . ?
N5 Dy2 O10 67.97(8) . . ?
N5 Dy2 O8 116.93(9) . . ?
N5 Dy2 O2 117.99(8) . . ?
N5 Dy2 O9 76.89(9) . . ?
N5 Dy2 O1 158.25(9) . . ?
N5 Dy2 O7 62.08(8) . . ?
N5 Dy2 N4 123.57(8) . . ?
N6 Dy2 O10 72.11(9) . . ?
N6 Dy2 O8 76.48(9) . . ?
N6 Dy2 O2 61.53(8) . . ?
N6 Dy2 O9 132.98(9) . . ?
N6 Dy2 O1 125.06(8) . . ?
N6 Dy2 O7 86.08(9) . . ?
N6 Dy2 N4 148.30(9) . . ?
N6 Dy2 N5 61.64(9) . . ?
C58 O10 Dy2 134.5(2) . . ?
C28 O3 Dy1 135.5(2) . . ?
C48 O8 Dy2 136.6(2) . . ?
Dy2 O2 Dy1 115.68(10) . . ?
C19 O2 Dy1 125.83(19) . . ?
C19 O2 Dy2 117.31(19) . . ?
C56 O9 Dy2 132.0(2) . . ?
C36 O5 Dy1 133.6(2) . . ?
C38 O6 Dy1 137.5(2) . . ?
Dy2 O1 Dy1 115.43(9) . . ?
C7 O1 Dy1 114.55(19) . . ?
C7 O1 Dy2 128.18(19) . . ?
C26 O4 Dy1 130.6(2) . . ?
C46 O7 Dy2 132.2(2) . . ?
C24 N8 Dy1 126.5(2) . . ?
C20 N8 Dy1 116.5(2) . . ?
C20 N8 C24 116.8(3) . . ?
C12 N4 Dy2 126.4(2) . . ?
C8 N4 Dy2 116.2(2) . . ?
C8 N4 C12 117.1(3) . . ?
C17 N5 Dy2 117.2(2) . . ?
C13 N5 Dy2 125.3(3) . . ?
C13 N5 C17 116.5(3) . . ?
N7 N6 Dy2 119.0(2) . . ?
C18 N6 Dy2 125.5(2) . . ?
C18 N6 N7 115.4(3) . . ?
C19 N7 N6 109.3(3) . . ?
C1 N1 Dy1 124.6(3) . . ?
C5 N1 Dy1 116.9(2) . . ?
C5 N1 C1 117.3(3) . . ?
N3 N2 Dy1 118.5(2) . . ?
C6 N2 Dy1 125.5(2) . . ?
C6 N2 N3 116.0(3) . . ?
H24 C24 N8 118.1(2) . . ?
C23 C24 N8 123.8(3) . . ?
C23 C24 H24 118.1(2) . . ?
C7 N3 N2 108.2(3) . . ?
C45 F7 F9 46(3) . . ?
C39 C40 H40 120.1(2) . . ?
C41 C40 H40 120.1(3) . . ?
C41 C40 C39 119.8(4) . . ?
C45 F9 F7 44.1(19) . . ?
C49 C54 H54 120.0(2) . . ?
C53 C54 H54 120.0(2) . . ?
C53 C54 C49 120.0(4) . . ?
C57 C56 O9 129.4(3) . . ?
C55 C56 O9 112.8(3) . . ?
C55 C56 C57 117.8(3) . . ?
C37 C36 O5 129.2(3) . . ?
C35 C36 O5 113.8(3) . . ?
C35 C36 C37 117.0(3) . . ?
C60 C59 C58 122.2(3) . . ?
C64 C59 C58 119.1(3) . . ?
C64 C59 C60 118.7(3) . . ?
C48 C49 C54 118.1(3) . . ?
C50 C49 C54 118.6(3) . . ?
C50 C49 C48 123.3(3) . . ?
H57 C57 C56 118.7(2) . . ?
C58 C57 C56 122.6(3) . . ?
C58 C57 H57 118.7(2) . . ?
C34 C29 C28 122.8(3) . . ?
C30 C29 C28 118.7(3) . . ?
C30 C29 C34 118.5(3) . . ?
H23 C23 C24 120.6(2) . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H23 120.6(2) . . ?
H37 C37 C36 118.7(2) . . ?
C38 C37 C36 122.5(3) . . ?
C38 C37 H37 118.75(19) . . ?
C37 C38 O6 123.6(3) . . ?
C39 C38 O6 116.9(3) . . ?
C39 C38 C37 119.5(3) . . ?
H22 C22 C23 120.5(2) . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 H22 120.5(2) . . ?
H21 C21 C22 120.9(2) . . ?
C20 C21 C22 118.1(3) . . ?
C20 C21 H21 120.9(2) . . ?
C59 C58 O10 116.7(3) . . ?
C57 C58 O10 122.5(3) . . ?
C57 C58 C59 120.8(3) . . ?
C38 C39 C40 122.2(4) . . ?
C44 C39 C40 119.5(3) . . ?
C44 C39 C38 118.2(3) . . ?
C21 C20 N8 123.3(3) . . ?
C19 C20 N8 113.7(3) . . ?
C19 C20 C21 123.0(3) . . ?
C53 C52 H52 120.1(2) . . ?
C51 C52 H52 120.1(2) . . ?
C51 C52 C53 119.7(3) . . ?
F3 C25 F2 106.7(3) . . ?
F1 C25 F2 107.0(3) . . ?
F1 C25 F3 106.4(4) . . ?
C26 C25 F2 110.9(3) . . ?
C26 C25 F3 113.3(3) . . ?
C26 C25 F1 112.2(3) . . ?
C52 C53 C54 120.7(4) . . ?
H53 C53 C54 119.6(2) . . ?
H53 C53 C52 119.6(2) . . ?
H60 C60 C59 120.0(2) . . ?
C61 C60 C59 119.9(4) . . ?
C61 C60 H60 120.0(3) . . ?
H44 C44 C39 119.9(2) . . ?
C43 C44 C39 120.2(4) . . ?
C43 C44 H44 119.9(3) . . ?
C29 C28 O3 116.9(3) . . ?
C27 C28 O3 123.2(3) . . ?
C27 C28 C29 119.8(3) . . ?
C18 C17 N5 116.7(3) . . ?
C16 C17 N5 123.3(4) . . ?
C16 C17 C18 120.0(4) . . ?
H64 C64 C59 119.6(2) . . ?
C63 C64 C59 120.8(4) . . ?
C63 C64 H64 119.6(3) . . ?
H12 C12 N4 118.4(2) . . ?
C11 C12 N4 123.3(3) . . ?
C11 C12 H12 118.4(2) . . ?
C17 C18 N6 118.3(3) . . ?
H18 C18 N6 120.8(2) . . ?
H18 C18 C17 120.8(2) . . ?
C25 C26 O4 112.5(3) . . ?
C27 C26 O4 129.0(3) . . ?
C27 C26 C25 118.4(3) . . ?
C45 C46 O7 113.9(3) . . ?
C47 C46 O7 128.0(3) . . ?
C47 C46 C45 118.0(3) . . ?
H13 C13 N5 118.0(2) . . ?
C14 C13 N5 124.0(4) . . ?
C14 C13 H13 118.0(3) . . ?
H41 C41 C40 119.8(3) . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8(2) . . ?
C7 C8 N4 114.3(3) . . ?
C9 C8 N4 122.8(3) . . ?
C9 C8 C7 122.8(3) . . ?
F10 C55 F12 105.5(3) . . ?
F11 C55 F12 106.4(3) . . ?
F11 C55 F10 106.9(3) . . ?
C56 C55 F12 114.5(3) . . ?
C56 C55 F10 111.2(3) . . ?
C56 C55 F11 111.8(3) . . ?
H1 C1 N1 118.3(2) . . ?
C2 C1 N1 123.4(4) . . ?
C2 C1 H1 118.3(3) . . ?
H6 C6 N2 121.2(2) . . ?
C5 C6 N2 117.5(3) . . ?
C5 C6 H6 121.2(2) . . ?
H34 C34 C29 119.9(2) . . ?
C33 C34 C29 120.3(4) . . ?
C33 C34 H34 119.9(3) . . ?
C6 C5 N1 116.8(3) . . ?
C4 C5 N1 122.9(3) . . ?
C4 C5 C6 120.3(4) . . ?
H61 C61 C60 119.5(3) . . ?
C62 C61 C60 120.9(4) . . ?
C62 C61 H61 119.5(2) . . ?
C49 C48 O8 117.8(3) . . ?
C47 C48 O8 123.0(3) . . ?
C47 C48 C49 119.2(3) . . ?
H30 C30 C29 119.6(2) . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.6(3) . . ?
H51 C51 C52 120.0(2) . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0(2) . . ?
C26 C27 C28 121.7(3) . . ?
H27 C27 C28 119.1(2) . . ?
H27 C27 C26 119.1(2) . . ?
H63 C63 C64 120.1(3) . . ?
C62 C63 C64 119.8(4) . . ?
C62 C63 H63 120.1(3) . . ?
N7 C19 O2 126.1(3) . . ?
C20 C19 O2 117.9(3) . . ?
C20 C19 N7 116.0(3) . . ?
F7 C45 F8 117(3) . . ?
F9 C45 F8 115(3) . . ?
F9 C45 F7 90(3) . . ?
C46 C45 F8 116.3(15) . . ?
C46 C45 F7 105(3) . . ?
C46 C45 F9 111.7(18) . . ?
F13 C45 F8 127.1(18) . . ?
F13 C45 F7 28(3) . . ?
F13 C45 F9 62(3) . . ?
F13 C45 C46 112.3(4) . . ?
F14 C45 F8 73(2) . . ?
F14 C45 F7 133(3) . . ?
F14 C45 F9 49(3) . . ?
F14 C45 C46 110.7(3) . . ?
F14 C45 F13 107.8(4) . . ?
F00O C45 F8 35(2) . . ?
F00O C45 F7 85(3) . . ?
F00O C45 F9 133.4(19) . . ?
F00O C45 C46 114.4(3) . . ?
F00O C45 F13 105.1(4) . . ?
F00O C45 F14 106.2(4) . . ?
H2 C2 C1 120.6(3) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6(2) . . ?
H4 C4 C5 120.8(2) . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 H4 120.8(3) . . ?
C51 C50 C49 120.8(3) . . ?
H50 C50 C49 119.6(2) . . ?
H50 C50 C51 119.6(2) . . ?
C63 C62 C61 119.8(4) . . ?
H62 C62 C61 120.1(2) . . ?
H62 C62 C63 120.1(3) . . ?
H14 C14 C13 120.7(3) . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 H14 120.7(2) . . ?
H43 C43 C44 120.1(3) . . ?
C42 C43 C44 119.8(4) . . ?
C42 C43 H43 120.1(3) . . ?
H16 C16 C17 120.8(3) . . ?
C15 C16 C17 118.4(4) . . ?
C15 C16 H16 120.8(3) . . ?
N3 C7 O1 126.5(3) . . ?
C8 C7 O1 116.6(3) . . ?
C8 C7 N3 116.9(3) . . ?
C9 C10 H10 120.5(2) . . ?
C11 C10 H10 120.5(2) . . ?
C11 C10 C9 119.0(4) . . ?
C16 C15 C14 119.1(4) . . ?
H15 C15 C14 120.4(2) . . ?
H15 C15 C16 120.4(3) . . ?
C10 C9 C8 119.0(4) . . ?
H9 C9 C8 120.5(2) . . ?
H9 C9 C10 120.5(2) . . ?
F6 C35 F4 107.1(4) . . ?
F5 C35 F4 107.0(3) . . ?
F5 C35 F6 105.6(3) . . ?
C36 C35 F4 113.0(3) . . ?
C36 C35 F6 110.5(3) . . ?
C36 C35 F5 113.1(4) . . ?
C43 C42 C41 120.4(4) . . ?
H42 C42 C41 119.8(2) . . ?
H42 C42 C43 119.8(3) . . ?
C48 C47 C46 122.2(3) . . ?
H47 C47 C46 118.9(2) . . ?
H47 C47 C48 118.9(2) . . ?
C10 C11 C12 118.8(3) . . ?
H11 C11 C12 120.6(2) . . ?
H11 C11 C10 120.6(2) . . ?
H31 C31 C30 120.0(3) . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0(2) . . ?
H32 C32 C31 120.2(2) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2(3) . . ?
C4 C3 C2 119.2(4) . . ?
H3 C3 C2 120.4(2) . . ?
H3 C3 C4 120.4(3) . . ?
C32 C33 C34 120.7(4) . . ?
H33 C33 C34 119.6(3) . . ?
H33 C33 C32 119.6(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 2.397(2) . ?
Dy1 O2 2.347(2) . ?
Dy1 O5 2.325(2) . ?
Dy1 O6 2.344(2) . ?
Dy1 O1 2.460(2) . ?
Dy1 O4 2.359(2) . ?
Dy1 N8 2.600(3) . ?
Dy1 N1 2.664(3) . ?
Dy1 N2 2.485(3) . ?
Dy2 O10 2.359(2) . ?
Dy2 O8 2.371(2) . ?
Dy2 O2 2.453(2) . ?
Dy2 O9 2.352(2) . ?
Dy2 O1 2.347(2) . ?
Dy2 O7 2.363(2) . ?
Dy2 N4 2.650(3) . ?
Dy2 N5 2.712(3) . ?
Dy2 N6 2.528(3) . ?
F2 C25 1.335(5) . ?
F12 C55 1.339(4) . ?
O10 C58 1.252(4) . ?
O3 C28 1.254(4) . ?
O8 C48 1.251(4) . ?
O2 C19 1.285(4) . ?
F10 C55 1.338(5) . ?
O9 C56 1.279(4) . ?
F3 C25 1.332(5) . ?
O5 C36 1.269(4) . ?
O6 C38 1.255(4) . ?
O1 C7 1.288(4) . ?
F1 C25 1.325(5) . ?
F4 C35 1.324(4) . ?
F6 C35 1.339(5) . ?
O4 C26 1.261(4) . ?
F11 C55 1.332(4) . ?
F5 C35 1.345(5) . ?
O7 C46 1.265(4) . ?
N8 C24 1.341(4) . ?
N8 C20 1.357(4) . ?
F8 C45 1.26(4) . ?
N4 C12 1.347(4) . ?
N4 C8 1.351(4) . ?
N5 C17 1.343(5) . ?
N5 C13 1.336(5) . ?
N6 N7 1.401(4) . ?
N6 C18 1.283(4) . ?
N7 C19 1.311(4) . ?
N1 C1 1.335(4) . ?
N1 C5 1.349(5) . ?
N2 N3 1.409(4) . ?
N2 C6 1.290(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.372(5) . ?
N3 C7 1.311(4) . ?
F7 F9 1.73(8) . ?
F7 C45 1.20(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.397(5) . ?
C40 C41 1.391(5) . ?
F9 C45 1.25(5) . ?
C54 H54 0.9500 . ?
C54 C49 1.401(5) . ?
C54 C53 1.383(5) . ?
C56 C57 1.371(5) . ?
C56 C55 1.527(5) . ?
C36 C37 1.373(5) . ?
C36 C35 1.527(5) . ?
C59 C58 1.495(5) . ?
C59 C60 1.401(5) . ?
C59 C64 1.398(5) . ?
C49 C48 1.499(5) . ?
C49 C50 1.397(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.417(5) . ?
C29 C28 1.502(5) . ?
C29 C34 1.398(5) . ?
C29 C30 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.379(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.418(5) . ?
C38 C39 1.502(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.396(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(5) . ?
C39 C44 1.388(6) . ?
C20 C19 1.498(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(6) . ?
C52 C51 1.391(5) . ?
C25 C26 1.541(5) . ?
C53 H53 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.382(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(5) . ?
C28 C27 1.415(5) . ?
C17 C18 1.472(5) . ?
C17 C16 1.384(5) . ?
C64 H64 0.9500 . ?
C64 C63 1.382(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(5) . ?
C18 H18 0.9500 . ?
C26 C27 1.370(5) . ?
C46 C45 1.523(5) . ?
C46 C47 1.371(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.367(7) . ?
C8 C7 1.495(4) . ?
C8 C9 1.389(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.470(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.391(6) . ?
C5 C4 1.398(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(7) . ?
C48 C47 1.420(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.377(5) . ?
C27 H27 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.388(6) . ?
C45 F13 1.321(6) . ?
C45 F14 1.329(6) . ?
C45 F00O 1.344(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(6) . ?
C50 H50 0.9500 . ?
C62 H62 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.366(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.391(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(5) . ?
C10 C11 1.385(6) . ?
C15 H15 0.9500 . ?
C9 H9 0.9500 . ?
C42 H42 0.9500 . ?
C47 H47 0.9500 . ?
C11 H11 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.390(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(6) . ?
C3 H3 0.9500 . ?
C33 H33 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O3 C28 C29 -166.5(3) . . . . ?
Dy1 O3 C28 C27 14.1(4) . . . . ?
Dy1 O2 C19 N7 168.6(2) . . . . ?
Dy1 O2 C19 C20 -13.6(2) . . . . ?
Dy1 O5 C36 C37 -1.3(3) . . . . ?
Dy1 O5 C36 C35 178.1(3) . . . . ?
Dy1 O6 C38 C37 -5.9(3) . . . . ?
Dy1 O6 C38 C39 173.0(3) . . . . ?
Dy1 O1 C7 N3 -28.4(2) . . . . ?
Dy1 O1 C7 C8 150.3(2) . . . . ?
Dy1 O4 C26 C25 154.7(3) . . . . ?
Dy1 O4 C26 C27 -27.7(4) . . . . ?
Dy1 N8 C24 C23 177.1(3) . . . . ?
Dy1 N8 C20 C21 -176.5(2) . . . . ?
Dy1 N8 C20 C19 6.2(2) . . . . ?
Dy1 N1 C1 C2 168.2(3) . . . . ?
Dy1 N1 C5 C6 10.3(2) . . . . ?
Dy1 N1 C5 C4 -169.5(2) . . . . ?
Dy1 N2 N3 C7 22.7(2) . . . . ?
Dy1 N2 C6 C5 -1.7(3) . . . . ?
Dy2 O10 C58 C59 147.3(3) . . . . ?
Dy2 O10 C58 C57 -33.1(3) . . . . ?
Dy2 O8 C48 C49 -160.5(3) . . . . ?
Dy2 O8 C48 C47 18.2(4) . . . . ?
Dy2 O2 C19 N7 -24.4(2) . . . . ?
Dy2 O2 C19 C20 153.4(2) . . . . ?
Dy2 O9 C56 C57 2.3(3) . . . . ?
Dy2 O9 C56 C55 -176.4(3) . . . . ?
Dy2 O1 C7 N3 167.9(3) . . . . ?
Dy2 O1 C7 C8 -13.4(2) . . . . ?
Dy2 O7 C46 C45 154.3(3) . . . . ?
Dy2 O7 C46 C47 -23.6(4) . . . . ?
Dy2 N4 C12 C11 -170.5(3) . . . . ?
Dy2 N4 C8 C7 -6.8(2) . . . . ?
Dy2 N4 C8 C9 170.9(3) . . . . ?
Dy2 N5 C17 C18 9.7(2) . . . . ?
Dy2 N5 C17 C16 -169.6(3) . . . . ?
Dy2 N5 C13 C14 169.5(3) . . . . ?
Dy2 N6 N7 C19 17.1(2) . . . . ?
Dy2 N6 C18 C17 2.2(3) . . . . ?
F2 C25 C26 O4 69.0(3) . . . . ?
F2 C25 C26 C27 -108.9(4) . . . . ?
F12 C55 C56 O9 169.6(3) . . . . ?
F12 C55 C56 C57 -9.3(4) . . . . ?
O10 C58 C59 C60 -168.1(3) . . . . ?
O10 C58 C59 C64 9.9(4) . . . . ?
O10 C58 C57 C56 9.4(4) . . . . ?
O3 C28 C29 C34 -169.2(4) . . . . ?
O3 C28 C29 C30 11.9(4) . . . . ?
O3 C28 C27 C26 8.9(5) . . . . ?
O8 C48 C49 C54 9.7(4) . . . . ?
O8 C48 C49 C50 -170.9(3) . . . . ?
O8 C48 C47 C46 3.3(4) . . . . ?
O2 C19 N7 N6 4.5(4) . . . . ?
O2 C19 C20 N8 3.5(3) . . . . ?
O2 C19 C20 C21 -173.9(3) . . . . ?
F10 C55 C56 O9 -70.9(3) . . . . ?
F10 C55 C56 C57 110.2(3) . . . . ?
O9 C56 C57 C58 5.4(4) . . . . ?
O9 C56 C55 F11 48.5(3) . . . . ?
F3 C25 C26 O4 -171.1(3) . . . . ?
F3 C25 C26 C27 11.0(4) . . . . ?
O5 C36 C37 C38 4.1(4) . . . . ?
O5 C36 C35 F4 27.4(3) . . . . ?
O5 C36 C35 F6 -92.6(3) . . . . ?
O5 C36 C35 F5 149.2(3) . . . . ?
O6 C38 C37 C36 -0.6(4) . . . . ?
O6 C38 C39 C40 156.8(3) . . . . ?
O6 C38 C39 C44 -21.1(3) . . . . ?
O1 C7 N3 N2 4.1(4) . . . . ?
O1 C7 C8 N4 12.4(3) . . . . ?
O1 C7 C8 C9 -165.2(3) . . . . ?
F1 C25 C26 O4 -50.6(4) . . . . ?
F1 C25 C26 C27 131.5(4) . . . . ?
F4 C35 C36 C37 -153.1(3) . . . . ?
F6 C35 C36 C37 86.9(4) . . . . ?
O4 C26 C27 C28 -1.7(5) . . . . ?
F11 C55 C56 C57 -130.4(3) . . . . ?
F5 C35 C36 C37 -31.3(4) . . . . ?
O7 C46 C45 F8 -158(3) . . . . ?
O7 C46 C45 F7 71(3) . . . . ?
O7 C46 C45 F9 -24(3) . . . . ?
O7 C46 C45 F13 43.2(4) . . . . ?
O7 C46 C45 F14 -77.3(5) . . . . ?
O7 C46 C45 F00O 162.8(4) . . . . ?
O7 C46 C47 C48 -0.0(5) . . . . ?
N8 C24 C23 C22 -1.2(5) . . . . ?
N8 C20 C21 C22 -0.9(4) . . . . ?
N8 C20 C19 N7 -178.5(3) . . . . ?
F8 C45 F7 F9 117(7) . . . . ?
F8 C45 F9 F7 -119(6) . . . . ?
F8 C45 C46 C47 20(3) . . . . ?
N4 C12 C11 C10 0.3(5) . . . . ?
N4 C8 C7 N3 -168.8(3) . . . . ?
N4 C8 C9 C10 0.5(4) . . . . ?
N5 C17 C18 N6 -8.2(4) . . . . ?
N5 C17 C16 C15 0.7(5) . . . . ?
N5 C13 C14 C15 -2.4(5) . . . . ?
N6 N7 C19 C20 -173.3(2) . . . . ?
N6 C18 C17 C16 171.2(3) . . . . ?
N7 C19 C20 C21 4.1(4) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
N1 C5 C6 N2 -6.2(3) . . . . ?
N1 C5 C4 C3 0.6(4) . . . . ?
N2 N3 C7 C8 -174.5(2) . . . . ?
N2 C6 C5 C4 173.6(3) . . . . ?
C24 C23 C22 C21 -0.3(4) . . . . ?
N3 C7 C8 C9 13.5(4) . . . . ?
F7 F9 C45 C46 106(3) . . . . ?
F7 F9 C45 F13 1(3) . . . . ?
F7 F9 C45 F14 -155(3) . . . . ?
F7 F9 C45 F00O -83(4) . . . . ?
F7 C45 C46 C47 -111(3) . . . . ?
C40 C39 C38 C37 -24.2(4) . . . . ?
C40 C39 C44 C43 2.3(4) . . . . ?
C40 C41 C42 C43 0.8(5) . . . . ?
F9 C45 C46 C47 154(3) . . . . ?
C54 C49 C48 C47 -169.1(3) . . . . ?
C54 C49 C50 C51 2.1(4) . . . . ?
C54 C53 C52 C51 0.5(5) . . . . ?
C56 C57 C58 C59 -171.0(3) . . . . ?
C36 C37 C38 C39 -179.5(3) . . . . ?
C59 C60 C61 C62 -1.0(5) . . . . ?
C59 C64 C63 C62 -0.1(4) . . . . ?
C49 C48 C47 C46 -178.0(3) . . . . ?
C49 C50 C51 C52 -0.0(5) . . . . ?
C29 C28 C27 C26 -170.5(4) . . . . ?
C29 C34 C33 C32 1.1(6) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C23 C22 C21 C20 1.3(4) . . . . ?
C37 C38 C39 C44 157.9(3) . . . . ?
C38 C39 C44 C43 -179.8(3) . . . . ?
C22 C21 C20 C19 176.2(3) . . . . ?
C39 C44 C43 C42 -2.1(4) . . . . ?
C25 C26 C27 C28 175.8(3) . . . . ?
C60 C61 C62 C63 0.1(5) . . . . ?
C44 C43 C42 C41 0.6(5) . . . . ?
C17 C16 C15 C14 -1.7(5) . . . . ?
C64 C63 C62 C61 0.4(5) . . . . ?
C12 C11 C10 C9 -2.2(5) . . . . ?
C13 C14 C15 C16 2.5(5) . . . . ?
C8 C9 C10 C11 1.8(5) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C6 C5 C4 C3 -179.2(3) . . . . ?
C34 C33 C32 C31 -0.8(7) . . . . ?
C5 C4 C3 C2 0.6(4) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
