#------------------------------------------------------------------------------
#$Date: 2022-10-18 02:03:05 +0300 (Tue, 18 Oct 2022) $
#$Revision: 278620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711507.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_7711507
loop_
_publ_author_name
'Douib, Haiet'
'Flores Gonzalez, Jessica'
'Speed, Saskia'
'Montigaud, Vincent'
'Lefeuvre, Bertrand'
'Dorcet, Vincent'
'Riobé, François'
'Maury, Olivier'
'Gouasmia, Abdelkrim'
'Le Guennic, Boris'
'Cador, Olivier'
'Pointillart, Fabrice'
_publ_section_title
;
 Modulation of the magnetic and photophysical properties in 3d--4f and
 4f--4f′ heterobimetallic complexes involving a
 tetrathiafulvalene-based ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02375J
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C73 H45 Dy1.11 F27 N8 Nd0.89 O12 S9'
_chemical_formula_sum            'C73 H45 Dy1.11 F27 N8 Nd0.89 O12 S9'
_chemical_formula_weight         2336.46
_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
_audit_update_record
;
2018-08-31 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                97.354(6)
_cell_angle_beta                 91.253(6)
_cell_angle_gamma                99.875(6)
_cell_formula_units_Z            2
_cell_length_a                   10.170(2)
_cell_length_b                   16.139(3)
_cell_length_c                   30.871(6)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.23
_cell_measurement_wavelength     0.71073
_cell_volume                     4945.9(17)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_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  0.0985
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            83873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.915
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       prism
_exptl_crystal_F_000             2302
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.448
_refine_diff_density_min         -5.072
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         21407
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.1417
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1355P)²+195.9580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3555
_refine_ls_wR_factor_ref         0.3782
_reflns_number_gt                12845
_reflns_number_total             21407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02375j2.cif
_cod_data_source_block           HD46
_cod_original_cell_volume        4946.0(17)
_cod_database_code               7711507
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
Nd1 Nd 0.26600(10) 0.71145(5) 0.87571(3) 0.0403(3) Uani 0.89 1 d . . P . .
Dy2 Dy 0.26600(10) 0.71145(5) 0.87571(3) 0.0403(3) Uani 0.11 1 d . . P . .
Dy1 Dy 0.78079(8) 0.25101(5) 0.74815(2) 0.0360(2) Uani 1 1 d . . . . .
C1 C 0.663(4) 0.1345(18) 0.3593(11) 0.116(5) Uani 1 1 d D . . . .
H1A H 0.5842 0.0900 0.3599 0.173 Uiso 1 1 calc R U . . .
H1B H 0.7044 0.1264 0.3311 0.173 Uiso 1 1 calc R U . . .
H1C H 0.7269 0.1315 0.3829 0.173 Uiso 1 1 calc R U . . .
C2 C 0.622(4) 0.2179(18) 0.3653(12) 0.116(5) Uani 1 1 d D . . . .
H2A H 0.5535 0.2175 0.3418 0.139 Uiso 1 1 calc R U . . .
H2B H 0.5759 0.2226 0.3933 0.139 Uiso 1 1 calc R U . . .
C3 C 0.718(4) 0.295(2) 0.3657(12) 0.116(5) Uani 1 1 d . . . . .
H3A H 0.7748 0.2880 0.3403 0.139 Uiso 1 1 calc R U . . .
H3B H 0.7765 0.3027 0.3926 0.139 Uiso 1 1 calc R U . . .
C4 C 0.546(2) 0.3916(17) 0.4100(7) 0.070(7) Uani 1 1 d . . . . .
C5 C 0.411(3) 0.3939(18) 0.4099(6) 0.076(7) Uani 1 1 d . . . . .
C6 C 0.180(4) 0.318(2) 0.3687(12) 0.116(5) Uani 1 1 d . . . . .
H6A H 0.1401 0.3328 0.3970 0.139 Uiso 1 1 calc R U . . .
H6B H 0.1110 0.3165 0.3454 0.139 Uiso 1 1 calc R U . . .
C7 C 0.211(4) 0.233(2) 0.3675(12) 0.116(5) Uani 1 1 d . . . . .
H7A H 0.2762 0.2329 0.3917 0.139 Uiso 1 1 calc R U . . .
H7B H 0.2533 0.2182 0.3397 0.139 Uiso 1 1 calc R U . . .
C8 C 0.089(4) 0.165(2) 0.3713(11) 0.116(5) Uani 1 1 d . . . . .
H8A H 0.1173 0.1095 0.3703 0.173 Uiso 1 1 calc R U . . .
H8B H 0.0478 0.1781 0.3991 0.173 Uiso 1 1 calc R U . . .
H8C H 0.0249 0.1633 0.3470 0.173 Uiso 1 1 calc R U . . .
C9 C 0.480(2) 0.3882(17) 0.4892(5) 0.064(6) Uani 1 1 d . . . . .
C10 C 0.479(2) 0.3798(16) 0.5331(6) 0.062(6) Uani 1 1 d . . . . .
C11 C 0.5429(18) 0.3489(12) 0.6095(5) 0.042(4) Uani 1 1 d . . . . .
C12 C 0.4094(15) 0.3572(9) 0.6121(5) 0.032(3) Uani 1 1 d . . . . .
C13 C 0.3389(17) 0.3524(11) 0.6493(5) 0.041(4) Uani 1 1 d . . . . .
H13 H 0.2499 0.3629 0.6507 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4050(14) 0.3313(9) 0.6842(5) 0.029(3) Uani 1 1 d . . . . .
C15 C 0.5363(17) 0.3152(9) 0.6816(4) 0.033(3) Uani 1 1 d . . . . .
C16 C 0.6115(16) 0.3278(11) 0.6448(5) 0.040(4) Uani 1 1 d . . . . .
H16 H 0.7030 0.3223 0.6440 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4729(17) 0.2967(10) 0.7478(5) 0.0359(14) Uani 1 1 d . . . . .
C18 C 0.4778(17) 0.2760(10) 0.7928(5) 0.0359(14) Uani 1 1 d . . . . .
C19 C 0.3898(17) 0.2903(10) 0.8242(5) 0.0359(14) Uani 1 1 d . . . . .
H19 H 0.3172 0.3178 0.8184 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4068(17) 0.2644(10) 0.8648(5) 0.0359(14) Uani 1 1 d . . . . .
H20 H 0.3427 0.2703 0.8864 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5143(16) 0.2313(10) 0.8729(5) 0.0359(14) Uani 1 1 d . . . . .
H21 H 0.5303 0.2153 0.9008 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6041(17) 0.2205(10) 0.8394(5) 0.0359(14) Uani 1 1 d . . . . .
H22 H 0.6785 0.1943 0.8450 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2355(16) 0.3312(9) 0.7411(5) 0.031(3) Uani 1 1 d . . . . .
H23A H 0.2018 0.2855 0.7587 0.037 Uiso 1 1 calc R U . . .
H23B H 0.1724 0.3257 0.7156 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2364(14) 0.4151(9) 0.7681(5) 0.028(3) Uani 1 1 d . . . . .
C25 C 0.1443(16) 0.4246(10) 0.7997(5) 0.035(4) Uani 1 1 d . . . . .
H25 H 0.0778 0.3780 0.8045 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1508(15) 0.5019(9) 0.8241(4) 0.028(3) Uani 1 1 d . . . . .
C27 C -0.0265(14) 0.4562(10) 0.8753(5) 0.037(4) Uani 1 1 d . . . . .
H27 H -0.0446 0.3964 0.8672 0.044 Uiso 1 1 calc R U . . .
C28 C -0.0841(18) 0.5029(11) 0.9067(6) 0.044(4) Uani 1 1 d . . . . .
H28 H -0.1535 0.4811 0.9245 0.052 Uiso 1 1 calc R U . . .
C29 C -0.0281(17) 0.5840(10) 0.9087(6) 0.043(4) Uani 1 1 d . . . . .
H29 H -0.0494 0.6289 0.9288 0.051 Uiso 1 1 calc R U . . .
C30 C 0.3314(14) 0.4876(8) 0.7616(5) 0.027(3) Uani 1 1 d . . . . .
H30 H 0.3935 0.4846 0.7392 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3308(16) 0.5620(11) 0.7887(5) 0.035(3) Uani 1 1 d . . . . .
C32 C 0.5094(17) 0.6477(10) 0.7519(6) 0.042(4) Uani 1 1 d . . . . .
H32 H 0.5172 0.6098 0.7262 0.051 Uiso 1 1 calc R U . . .
C33 C 0.580(3) 0.7285(12) 0.7639(7) 0.065(6) Uani 1 1 d . . . . .
H33 H 0.6521 0.7573 0.7494 0.078 Uiso 1 1 calc R U . . .
C34 C 0.524(2) 0.7585(12) 0.8016(7) 0.059(5) Uani 1 1 d . . . . .
H34 H 0.5471 0.8154 0.8153 0.071 Uiso 1 1 calc R U . . .
C35 C 1.004(2) 0.1878(14) 0.8656(8) 0.066(2) Uani 1 1 d . . . . .
C36 C 0.981(2) 0.1889(14) 0.8189(8) 0.066(2) Uani 1 1 d . . . . .
C37 C 1.044(2) 0.1402(14) 0.7884(8) 0.066(2) Uani 1 1 d . . . . .
H37 H 1.0921 0.1006 0.7987 0.079 Uiso 1 1 calc R U . . .
C38 C 1.041(2) 0.1460(14) 0.7425(8) 0.066(2) Uani 1 1 d . . . . .
C39 C 1.147(2) 0.1137(14) 0.7148(8) 0.066(2) Uani 1 1 d . . . . .
C40 C 1.261(2) 0.0861(14) 0.7310(8) 0.066(2) Uani 1 1 d . . . . .
H40 H 1.2845 0.0796 0.7602 0.079 Uiso 1 1 calc R U . . .
C41 C 1.337(2) 0.0695(14) 0.6900(8) 0.066(2) Uani 1 1 d . . . . .
H41 H 1.4085 0.0387 0.6899 0.079 Uiso 1 1 calc R U . . .
C42 C 1.303(2) 0.0971(14) 0.6562(8) 0.066(2) Uani 1 1 d . . . . .
H42 H 1.3550 0.1015 0.6311 0.079 Uiso 1 1 calc R U . . .
C43 C 0.699(3) -0.0350(16) 0.7567(11) 0.085(4) Uani 1 1 d . . . . .
C44 C 0.711(3) 0.0385(15) 0.7336(9) 0.085(4) Uani 1 1 d . . . . .
C45 C 0.718(3) 0.0309(15) 0.6869(9) 0.085(4) Uani 1 1 d . . . . .
H45 H 0.7199 -0.0233 0.6710 0.102 Uiso 1 1 calc R U . . .
C46 C 0.721(3) 0.0997(15) 0.6642(9) 0.085(4) Uani 1 1 d . . . . .
C47 C 0.716(3) 0.0813(16) 0.6159(10) 0.085(4) Uani 1 1 d . . . . .
C48 C 0.9871(18) 0.4648(11) 0.6746(7) 0.0463(15) Uani 1 1 d . . . . .
C49 C 0.9145(18) 0.4329(11) 0.7123(6) 0.0463(15) Uani 1 1 d . . . . .
C50 C 0.8612(18) 0.4847(11) 0.7418(6) 0.0463(15) Uani 1 1 d . . . . .
H50 H 0.8628 0.5412 0.7360 0.056 Uiso 1 1 calc R U . . .
C51 C 0.8041(18) 0.4630(11) 0.7804(6) 0.0463(15) Uani 1 1 d . . . . .
C52 C 0.7532(18) 0.5224(11) 0.8108(6) 0.0463(15) Uani 1 1 d . . . . .
C53 C 0.7941(18) 0.6104(10) 0.8176(6) 0.0463(15) Uani 1 1 d . . . . .
H53 H 0.8618 0.6412 0.8022 0.056 Uiso 1 1 calc R U . . .
C54 C 0.7186(18) 0.6472(11) 0.8511(6) 0.0463(15) Uani 1 1 d . . . . .
H54 H 0.7308 0.7064 0.8608 0.056 Uiso 1 1 calc R U . . .
C55 C 0.6278(18) 0.5891(10) 0.8677(6) 0.0463(15) Uani 1 1 d . . . . .
H55 H 0.5712 0.6035 0.8905 0.056 Uiso 1 1 calc R U . . .
C56 C 0.416(4) 1.003(2) 0.8855(13) 0.115(4) Uani 1 1 d . . . . .
C57 C 0.425(4) 0.913(2) 0.8927(13) 0.115(4) Uani 1 1 d . . . . .
C58 C 0.497(4) 0.907(2) 0.9235(13) 0.115(4) Uani 1 1 d . . . . .
H58 H 0.5332 0.9582 0.9419 0.137 Uiso 1 1 calc R U . . .
C59 C 0.534(4) 0.823(2) 0.9357(13) 0.115(4) Uani 1 1 d . . . . .
C60 C 0.618(3) 0.821(2) 0.9693(10) 0.115(4) Uani 1 1 d D . . . .
C61 C 0.694(3) 0.8969(9) 0.9984(11) 0.115(4) Uani 1 1 d D . . . .
H61 H 0.6869 0.9546 0.9976 0.137 Uiso 1 1 calc R U . . .
C62 C 0.778(3) 0.865(2) 1.0271(9) 0.115(4) Uani 1 1 d D . . . .
H62 H 0.8401 0.8998 1.0482 0.137 Uiso 1 1 calc R U . . .
C63 C 0.757(4) 0.777(2) 1.0199(12) 0.115(4) Uani 1 1 d . . . . .
H63 H 0.7973 0.7457 1.0388 0.137 Uiso 1 1 calc R U . . .
C64 C 0.195(2) 0.7263(13) 1.0268(6) 0.058(5) Uani 1 1 d . . . . .
C65 C 0.2382(19) 0.6872(12) 0.9839(5) 0.044(4) Uani 1 1 d . . . . .
C66 C 0.275(2) 0.6072(12) 0.9833(6) 0.053(5) Uani 1 1 d . . . . .
H66 H 0.2719 0.5801 1.0089 0.064 Uiso 1 1 calc R U . . .
C67 C 0.3163(17) 0.5689(13) 0.9452(6) 0.046(4) Uani 1 1 d . . . . .
C68 C 0.343(3) 0.4739(14) 0.9465(7) 0.066(6) Uani 1 1 d . . . . .
C69 C -0.046(3) 0.8916(16) 0.8966(8) 0.081(4) Uani 1 1 d . . . . .
C70 C 0.025(3) 0.8300(16) 0.8710(8) 0.081(4) Uani 1 1 d . . . . .
C71 C 0.019(3) 0.8345(15) 0.8268(8) 0.081(4) Uani 1 1 d . . . . .
H71 H -0.0327 0.8708 0.8152 0.097 Uiso 1 1 calc R U . . .
C72 C 0.092(3) 0.7841(15) 0.7990(8) 0.081(4) Uani 1 1 d . . . . .
C73 C 0.073(4) 0.7847(16) 0.7499(9) 0.081(4) Uani 1 1 d . . . . .
S1 S 0.6427(7) 0.3905(5) 0.36392(18) 0.082(2) Uani 1 1 d . . . . .
S2 S 0.3162(7) 0.3980(5) 0.36231(18) 0.0802(19) Uani 1 1 d . . . . .
S3 S 0.3412(6) 0.4058(4) 0.45975(15) 0.0640(15) Uani 1 1 d . . . . .
S4 S 0.6271(6) 0.3949(4) 0.46086(15) 0.0596(14) Uani 1 1 d . . . . .
S5 S 0.6230(5) 0.3656(4) 0.56126(15) 0.0617(15) Uani 1 1 d . . . . .
S6 S 0.3404(5) 0.3873(5) 0.56377(15) 0.0663(17) Uani 1 1 d . . . . .
S7 S 1.1458(9) 0.1263(6) 0.6620(3) 0.101(3) Uani 1 1 d . . . . .
S8 S 0.6256(5) 0.4903(3) 0.84422(17) 0.0505(11) Uani 1 1 d . . . . .
S9 S 0.6630(12) 0.7308(6) 0.9783(3) 0.131(4) Uani 1 1 d D . . . .
F1 F 1.0595(14) 0.2647(7) 0.8858(4) 0.066(3) Uani 1 1 d . . . . .
F2 F 0.8950(17) 0.1610(11) 0.8836(5) 0.094(5) Uani 1 1 d . . . . .
F3 F 1.0917(14) 0.1346(9) 0.8741(5) 0.080(4) Uani 1 1 d . . . . .
F4 F 0.569(2) -0.0641(17) 0.7584(11) 0.180(12) Uani 1 1 d . . . . .
F5 F 0.747(5) -0.030(2) 0.7928(10) 0.228(18) Uani 1 1 d . . . . .
F6 F 0.740(3) -0.1013(15) 0.7354(11) 0.199(14) Uani 1 1 d . . . . .
F7 F 0.749(4) 0.023(2) 0.5952(8) 0.224(10) Uani 1 1 d . . . . .
F8 F 0.578(5) 0.049(2) 0.6083(8) 0.224(10) Uani 1 1 d . . . . .
F9 F 0.696(4) 0.146(2) 0.5924(8) 0.224(10) Uani 1 1 d . . . . .
F10 F 0.942(2) 0.4261(11) 0.6366(4) 0.110(6) Uani 1 1 d . . . . .
F11 F 1.1111(13) 0.4586(10) 0.6766(5) 0.088(5) Uani 1 1 d . . . . .
F12 F 0.9872(16) 0.5455(8) 0.6712(5) 0.091(5) Uani 1 1 d . . . . .
F13 F 0.477(4) 1.0645(11) 0.9145(11) 0.208(9) Uani 1 1 d . . . . .
F14 F 0.455(4) 1.0144(11) 0.8468(11) 0.208(9) Uani 1 1 d . . . . .
F15 F 0.295(4) 1.0171(11) 0.8839(11) 0.208(9) Uani 1 1 d . . . . .
F16 F 0.072(3) 0.737(2) 1.0251(5) 0.196(15) Uani 1 1 d . . . . .
F17 F 0.2158(19) 0.6879(11) 1.0611(4) 0.099(5) Uani 1 1 d . . . . .
F18 F 0.272(2) 0.8023(9) 1.0367(5) 0.103(6) Uani 1 1 d . . . . .
F19 F 0.325(3) 0.4468(11) 0.9844(5) 0.128(8) Uani 1 1 d . . . . .
F20 F 0.4654(19) 0.4678(12) 0.9363(6) 0.109(6) Uani 1 1 d . . . . .
F21 F 0.260(2) 0.4171(9) 0.9171(5) 0.104(6) Uani 1 1 d . . . . .
F22 F -0.027(3) 0.8994(17) 0.9399(9) 0.222(9) Uani 1 1 d D . . . .
F23 F -0.040(3) 0.9704(14) 0.8879(10) 0.222(9) Uani 1 1 d D . . . .
F24 F -0.183(3) 0.8659(15) 0.8897(11) 0.222(9) Uani 1 1 d D . . . .
F25 F 0.032(5) 0.851(2) 0.7396(6) 0.28(3) Uani 1 1 d . . . . .
F26 F 0.172(4) 0.787(3) 0.7313(8) 0.216(18) Uani 1 1 d . . . . .
F27 F 0.007(5) 0.720(2) 0.7297(8) 0.26(2) Uani 1 1 d . . . . .
O1 O 0.9087(10) 0.2445(6) 0.8105(3) 0.032(2) Uani 1 1 d . . . . .
O2 O 0.9662(11) 0.1862(8) 0.7256(4) 0.040(3) Uani 1 1 d . . . . .
O3 O 0.7140(14) 0.1087(7) 0.7581(4) 0.049(3) Uani 1 1 d . . . . .
O4 O 0.7233(13) 0.1753(7) 0.6784(4) 0.045(3) Uani 1 1 d . . . . .
O5 O 0.9038(12) 0.3510(7) 0.7104(4) 0.040(3) Uani 1 1 d . . . . .
O6 O 0.7839(11) 0.3865(6) 0.7883(3) 0.035(2) Uani 1 1 d . . . . .
O7 O 0.3444(16) 0.8563(9) 0.8698(5) 0.069(4) Uani 1 1 d . . . . .
O8 O 0.4781(14) 0.7554(10) 0.9151(5) 0.069(4) Uani 1 1 d . . . . .
O9 O 0.2277(15) 0.7269(9) 0.9536(4) 0.057(3) Uani 1 1 d . . . . .
O10 O 0.3195(12) 0.5857(6) 0.9083(3) 0.037(3) Uani 1 1 d . . . . .
O11 O 0.0789(14) 0.7853(7) 0.8911(4) 0.051(3) Uani 1 1 d . . . . .
O12 O 0.1571(14) 0.7303(8) 0.8083(4) 0.049(3) Uani 1 1 d . . . . .
N1 N 0.5776(12) 0.2975(7) 0.7217(4) 0.027(3) Uani 1 1 d . . . . .
N2 N 0.5895(13) 0.2449(8) 0.8009(4) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.3653(14) 0.3187(8) 0.7255(4) 0.034(3) Uani 1 1 d . . . . .
N4 N 0.0616(15) 0.5930(9) 0.8786(5) 0.044(4) Uani 1 1 d . . . . .
N5 N 0.0643(14) 0.5152(8) 0.8579(4) 0.036(3) Uani 1 1 d . . . . .
N6 N 0.2429(15) 0.5717(8) 0.8202(4) 0.037(3) Uani 1 1 d . . . . .
N7 N 0.4263(15) 0.6345(7) 0.7848(4) 0.038(3) Uani 1 1 d . . . . .
N8 N 0.4377(15) 0.7035(8) 0.8164(5) 0.041(3) 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'
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'
O O 0.0106 0.0060 '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'
Nd Nd -0.1943 3.0179 '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
O7 Nd1 O8 71.2(6) . . ?
O7 Nd1 O12 77.1(5) . . ?
O8 Nd1 O12 139.5(5) . . ?
O7 Nd1 O9 98.0(5) . . ?
O8 Nd1 O9 71.5(5) . . ?
O12 Nd1 O9 138.8(5) . . ?
O7 Nd1 O11 73.4(5) . . ?
O8 Nd1 O11 121.9(5) . . ?
O12 Nd1 O11 69.8(4) . . ?
O9 Nd1 O11 69.6(4) . . ?
O7 Nd1 O10 143.8(5) . . ?
O8 Nd1 O10 72.6(5) . . ?
O12 Nd1 O10 134.6(4) . . ?
O9 Nd1 O10 69.7(4) . . ?
O11 Nd1 O10 127.7(4) . . ?
O7 Nd1 N8 77.4(4) . . ?
O8 Nd1 N8 75.8(5) . . ?
O12 Nd1 N8 73.1(5) . . ?
O9 Nd1 N8 146.6(5) . . ?
O11 Nd1 N8 136.7(4) . . ?
O10 Nd1 N8 94.4(4) . . ?
O7 Nd1 N4 146.9(5) . . ?
O8 Nd1 N4 135.6(5) . . ?
O12 Nd1 N4 83.8(5) . . ?
O9 Nd1 N4 79.0(5) . . ?
O11 Nd1 N4 74.8(4) . . ?
O10 Nd1 N4 66.3(4) . . ?
N8 Nd1 N4 122.4(4) . . ?
O7 Nd1 N6 133.1(4) . . ?
O8 Nd1 N6 115.7(5) . . ?
O12 Nd1 N6 70.2(4) . . ?
O9 Nd1 N6 128.7(4) . . ?
O11 Nd1 N6 122.2(5) . . ?
O10 Nd1 N6 65.6(4) . . ?
N8 Nd1 N6 61.7(4) . . ?
N4 Nd1 N6 60.9(4) . . ?
O5 Dy1 O1 106.8(4) . . ?
O5 Dy1 O3 149.2(4) . . ?
O1 Dy1 O3 79.0(4) . . ?
O5 Dy1 O4 84.4(4) . . ?
O1 Dy1 O4 139.7(4) . . ?
O3 Dy1 O4 73.6(4) . . ?
O5 Dy1 O6 72.1(3) . . ?
O1 Dy1 O6 77.9(4) . . ?
O3 Dy1 O6 137.7(4) . . ?
O4 Dy1 O6 141.1(4) . . ?
O5 Dy1 O2 77.1(4) . . ?
O1 Dy1 O2 72.3(4) . . ?
O3 Dy1 O2 76.1(4) . . ?
O4 Dy1 O2 72.9(4) . . ?
O6 Dy1 O2 128.1(4) . . ?
O5 Dy1 N1 87.6(4) . . ?
O1 Dy1 N1 143.7(3) . . ?
O3 Dy1 N1 105.7(4) . . ?
O4 Dy1 N1 73.3(4) . . ?
O6 Dy1 N1 75.1(4) . . ?
O2 Dy1 N1 144.0(4) . . ?
O5 Dy1 N2 137.4(4) . . ?
O1 Dy1 N2 83.4(4) . . ?
O3 Dy1 N2 72.6(4) . . ?
O4 Dy1 N2 114.7(5) . . ?
O6 Dy1 N2 69.9(4) . . ?
O2 Dy1 N2 143.4(4) . . ?
N1 Dy1 N2 64.7(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 121(3) . . ?
C3 C2 H2A 107.1 . . ?
C1 C2 H2A 107.1 . . ?
C3 C2 H2B 107.1 . . ?
C1 C2 H2B 107.1 . . ?
H2A C2 H2B 106.8 . . ?
C2 C3 S1 114(3) . . ?
C2 C3 H3A 108.8 . . ?
S1 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
S1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 S1 125.5(18) . . ?
C5 C4 S4 116.9(14) . . ?
S1 C4 S4 117.6(13) . . ?
C4 C5 S3 117.0(17) . . ?
C4 C5 S2 122.9(16) . . ?
S3 C5 S2 119.6(15) . . ?
C7 C6 S2 115(3) . . ?
C7 C6 H6A 108.4 . . ?
S2 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
S2 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 C8 114(3) . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 S4 121.5(16) . . ?
C10 C9 S3 123.1(16) . . ?
S4 C9 S3 114.9(9) . . ?
C9 C10 S6 122.5(16) . . ?
C9 C10 S5 121.0(16) . . ?
S6 C10 S5 116.4(10) . . ?
C16 C11 C12 120.7(14) . . ?
C16 C11 S5 120.5(13) . . ?
C12 C11 S5 118.8(12) . . ?
C13 C12 C11 124.1(15) . . ?
C13 C12 S6 121.7(13) . . ?
C11 C12 S6 113.9(11) . . ?
C14 C13 C12 115.6(15) . . ?
C14 C13 H13 122.2 . . ?
C12 C13 H13 122.2 . . ?
C13 C14 N3 131.5(14) . . ?
C13 C14 C15 121.6(14) . . ?
N3 C14 C15 106.8(13) . . ?
N1 C15 C16 128.6(16) . . ?
N1 C15 C14 108.7(13) . . ?
C16 C15 C14 122.2(14) . . ?
C11 C16 C15 115.3(15) . . ?
C11 C16 H16 122.4 . . ?
C15 C16 H16 122.4 . . ?
N1 C17 N3 109.6(13) . . ?
N1 C17 C18 122.9(14) . . ?
N3 C17 C18 127.5(14) . . ?
N2 C18 C19 122.2(14) . . ?
N2 C18 C17 110.9(13) . . ?
C19 C18 C17 126.8(15) . . ?
C18 C19 C20 119.5(15) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 118.8(15) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 118.9(15) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N2 C22 C21 122.9(15) . . ?
N2 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
N3 C23 C24 114.1(13) . . ?
N3 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N3 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C30 118.2(14) . . ?
C25 C24 C23 120.9(14) . . ?
C30 C24 C23 120.9(12) . . ?
C26 C25 C24 118.8(15) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N6 C26 C25 124.9(13) . . ?
N6 C26 N5 113.1(13) . . ?
C25 C26 N5 121.9(14) . . ?
C28 C27 N5 104.2(14) . . ?
C28 C27 H27 127.9 . . ?
N5 C27 H27 127.9 . . ?
C29 C28 C27 109.1(14) . . ?
C29 C28 H28 125.4 . . ?
C27 C28 H28 125.4 . . ?
N4 C29 C28 109.9(14) . . ?
N4 C29 H29 125.0 . . ?
C28 C29 H29 125.0 . . ?
C31 C30 C24 118.2(13) . . ?
C31 C30 H30 120.9 . . ?
C24 C30 H30 120.9 . . ?
N6 C31 C30 124.2(15) . . ?
N6 C31 N7 115.5(14) . . ?
C30 C31 N7 120.3(13) . . ?
N7 C32 C33 104.4(16) . . ?
N7 C32 H32 127.8 . . ?
C33 C32 H32 127.8 . . ?
C34 C33 C32 104.9(18) . . ?
C34 C33 H33 127.6 . . ?
C32 C33 H33 127.6 . . ?
N8 C34 C33 114.3(18) . . ?
N8 C34 H34 122.8 . . ?
C33 C34 H34 122.8 . . ?
F2 C35 F1 109.9(19) . . ?
F2 C35 F3 106(2) . . ?
F1 C35 F3 105.3(19) . . ?
F2 C35 C36 111(2) . . ?
F1 C35 C36 111(2) . . ?
F3 C35 C36 112.5(17) . . ?
O1 C36 C37 126(2) . . ?
O1 C36 C35 113.1(17) . . ?
C37 C36 C35 121(2) . . ?
C36 C37 C38 124(2) . . ?
C36 C37 H37 117.9 . . ?
C38 C37 H37 117.9 . . ?
O2 C38 C37 122.2(18) . . ?
O2 C38 C39 118(2) . . ?
C37 C38 C39 119(2) . . ?
C40 C39 C38 125(2) . . ?
C40 C39 S7 115.5(17) . . ?
C38 C39 S7 118.3(17) . . ?
C39 C40 C41 102(2) . . ?
C39 C40 H40 128.8 . . ?
C41 C40 H40 128.8 . . ?
C42 C41 C40 119(2) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C41 C42 S7 109.9(19) . . ?
C41 C42 H42 125.1 . . ?
S7 C42 H42 125.1 . . ?
F5 C43 F6 104(3) . . ?
F5 C43 F4 107(4) . . ?
F6 C43 F4 101(3) . . ?
F5 C43 C44 121(3) . . ?
F6 C43 C44 115(3) . . ?
F4 C43 C44 107(2) . . ?
O3 C44 C45 124(2) . . ?
O3 C44 C43 115(2) . . ?
C45 C44 C43 122(2) . . ?
C46 C45 C44 122(2) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
O4 C46 C45 129(3) . . ?
O4 C46 C47 114(2) . . ?
C45 C46 C47 116(2) . . ?
F7 C47 F9 115(3) . . ?
F7 C47 F8 94(3) . . ?
F9 C47 F8 87(3) . . ?
F7 C47 C46 126(3) . . ?
F9 C47 C46 118(2) . . ?
F8 C47 C46 100(3) . . ?
F11 C48 F10 105.5(17) . . ?
F11 C48 F12 104.6(16) . . ?
F10 C48 F12 103.7(17) . . ?
F11 C48 C49 112.1(16) . . ?
F10 C48 C49 114.9(17) . . ?
F12 C48 C49 114.9(14) . . ?
O5 C49 C50 126.6(17) . . ?
O5 C49 C48 111.6(14) . . ?
C50 C49 C48 121.6(16) . . ?
C49 C50 C51 125.8(16) . . ?
C49 C50 H50 117.1 . . ?
C51 C50 H50 117.1 . . ?
O6 C51 C50 121.2(15) . . ?
O6 C51 C52 116.0(16) . . ?
C50 C51 C52 122.6(16) . . ?
C53 C52 C51 127.0(17) . . ?
C53 C52 S8 111.5(13) . . ?
C51 C52 S8 121.5(13) . . ?
C52 C53 C54 109.8(16) . . ?
C52 C53 H53 125.1 . . ?
C54 C53 H53 125.1 . . ?
C55 C54 C53 113.3(16) . . ?
C55 C54 H54 123.4 . . ?
C53 C54 H54 123.4 . . ?
C54 C55 S8 113.3(14) . . ?
C54 C55 H55 123.3 . . ?
S8 C55 H55 123.3 . . ?
F15 C56 F14 102(4) . . ?
F15 C56 F13 103(3) . . ?
F14 C56 F13 110(4) . . ?
F15 C56 C57 114(3) . . ?
F14 C56 C57 109(3) . . ?
F13 C56 C57 118(4) . . ?
C58 C57 O7 129(4) . . ?
C58 C57 C56 115(4) . . ?
O7 C57 C56 115(4) . . ?
C57 C58 C59 126(4) . . ?
C57 C58 H58 117.1 . . ?
C59 C58 H58 117.1 . . ?
O8 C59 C60 119(3) . . ?
O8 C59 C58 118(4) . . ?
C60 C59 C58 123(3) . . ?
C59 C60 C61 126(3) . . ?
C59 C60 S9 120(3) . . ?
C61 C60 S9 113(2) . . ?
C62 C61 C60 106.8(18) . . ?
C62 C61 H61 126.6 . . ?
C60 C61 H61 126.6 . . ?
C63 C62 C61 111(3) . . ?
C63 C62 H62 124.7 . . ?
C61 C62 H62 124.7 . . ?
C62 C63 S9 117(3) . . ?
C62 C63 H63 121.4 . . ?
S9 C63 H63 121.4 . . ?
F16 C64 F17 109(2) . . ?
F16 C64 F18 108(2) . . ?
F17 C64 F18 102.8(19) . . ?
F16 C64 C65 112.9(19) . . ?
F17 C64 C65 115.9(18) . . ?
F18 C64 C65 106.9(17) . . ?
O9 C65 C66 128.5(16) . . ?
O9 C65 C64 114.9(17) . . ?
C66 C65 C64 116.4(17) . . ?
C67 C66 C65 118.9(17) . . ?
C67 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
O10 C67 C66 133.5(18) . . ?
O10 C67 C68 110.3(16) . . ?
C66 C67 C68 115.2(17) . . ?
F19 C68 F20 107(2) . . ?
F19 C68 F21 106(2) . . ?
F20 C68 F21 107(2) . . ?
F19 C68 C67 114(2) . . ?
F20 C68 C67 110.8(18) . . ?
F21 C68 C67 111.4(17) . . ?
F23 C69 F22 105(2) . . ?
F23 C69 F24 98(2) . . ?
F22 C69 F24 104(2) . . ?
F23 C69 C70 122(3) . . ?
F22 C69 C70 116(2) . . ?
F24 C69 C70 110(3) . . ?
O11 C70 C71 130(2) . . ?
O11 C70 C69 117(2) . . ?
C71 C70 C69 113(2) . . ?
C70 C71 C72 119(2) . . ?
C70 C71 H71 120.7 . . ?
C72 C71 H71 120.7 . . ?
O12 C72 C71 129(2) . . ?
O12 C72 C73 113.1(19) . . ?
C71 C72 C73 117(2) . . ?
F26 C73 F27 100(3) . . ?
F26 C73 F25 101(3) . . ?
F27 C73 F25 110(4) . . ?
F26 C73 C72 114(3) . . ?
F27 C73 C72 116(3) . . ?
F25 C73 C72 114(2) . . ?
C4 S1 C3 102.7(14) . . ?
C5 S2 C6 98.9(16) . . ?
C5 S3 C9 94.9(11) . . ?
C9 S4 C4 94.0(9) . . ?
C11 S5 C10 94.6(9) . . ?
C10 S6 C12 95.5(8) . . ?
C39 S7 C42 91.7(12) . . ?
C55 S8 C52 92.1(9) . . ?
C63 S9 C60 91.7(18) . . ?
C36 O1 Dy1 130.2(13) . . ?
C38 O2 Dy1 135.8(13) . . ?
C44 O3 Dy1 133.6(17) . . ?
C46 O4 Dy1 131.0(16) . . ?
C49 O5 Dy1 133.5(10) . . ?
C51 O6 Dy1 136.4(11) . . ?
C57 O7 Nd1 133(2) . . ?
C59 O8 Nd1 133(2) . . ?
C65 O9 Nd1 137.4(12) . . ?
C67 O10 Nd1 131.7(11) . . ?
C70 O11 Nd1 132.6(15) . . ?
C72 O12 Nd1 131.9(13) . . ?
C17 N1 C15 107.4(13) . . ?
C17 N1 Dy1 118.7(10) . . ?
C15 N1 Dy1 133.2(10) . . ?
C22 N2 C18 117.3(13) . . ?
C22 N2 Dy1 120.4(10) . . ?
C18 N2 Dy1 121.8(9) . . ?
C14 N3 C17 107.3(12) . . ?
C14 N3 C23 123.2(12) . . ?
C17 N3 C23 129.4(12) . . ?
C29 N4 N5 106.7(13) . . ?
C29 N4 Nd1 129.7(11) . . ?
N5 N4 Nd1 119.0(10) . . ?
N4 N5 C27 109.9(12) . . ?
N4 N5 C26 121.5(13) . . ?
C27 N5 C26 128.6(13) . . ?
C31 N6 C26 115.7(13) . . ?
C31 N6 Nd1 121.8(11) . . ?
C26 N6 Nd1 122.2(9) . . ?
C32 N7 N8 112.8(13) . . ?
C32 N7 C31 127.9(13) . . ?
N8 N7 C31 119.2(12) . . ?
C34 N8 N7 103.2(14) . . ?
C34 N8 Nd1 133.8(12) . . ?
N7 N8 Nd1 121.1(10) . . ?
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
Nd1 O7 2.369(14) . ?
Nd1 O8 2.403(15) . ?
Nd1 O12 2.415(13) . ?
Nd1 O9 2.431(12) . ?
Nd1 O11 2.437(13) . ?
Nd1 O10 2.511(10) . ?
Nd1 N8 2.565(13) . ?
Nd1 N4 2.583(16) . ?
Nd1 N6 2.626(13) . ?
Dy1 O5 2.319(11) . ?
Dy1 O1 2.322(10) . ?
Dy1 O3 2.342(11) . ?
Dy1 O4 2.346(12) . ?
Dy1 O6 2.367(10) . ?
Dy1 O2 2.383(10) . ?
Dy1 N1 2.473(12) . ?
Dy1 N2 2.561(11) . ?
C1 C2 1.468(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.44(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 S1 1.85(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.37(3) . ?
C4 S1 1.749(18) . ?
C4 S4 1.75(2) . ?
C5 S3 1.71(2) . ?
C5 S2 1.76(2) . ?
C6 C7 1.45(4) . ?
C6 S2 1.76(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.52(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.38(2) . ?
C9 S4 1.74(2) . ?
C9 S3 1.75(2) . ?
C10 S6 1.73(2) . ?
C10 S5 1.75(2) . ?
C11 C16 1.39(2) . ?
C11 C12 1.39(2) . ?
C11 S5 1.743(16) . ?
C12 C13 1.37(2) . ?
C12 S6 1.791(16) . ?
C13 C14 1.37(2) . ?
C13 H13 0.9500 . ?
C14 N3 1.374(19) . ?
C14 C15 1.41(2) . ?
C15 N1 1.379(18) . ?
C15 C16 1.40(2) . ?
C16 H16 0.9500 . ?
C17 N1 1.349(19) . ?
C17 N3 1.40(2) . ?
C17 C18 1.47(2) . ?
C18 N2 1.35(2) . ?
C18 C19 1.36(2) . ?
C19 C20 1.39(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.33(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.41(2) . ?
C21 H21 0.9500 . ?
C22 N2 1.313(19) . ?
C22 H22 0.9500 . ?
C23 N3 1.45(2) . ?
C23 C24 1.50(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.380(19) . ?
C24 C30 1.42(2) . ?
C25 C26 1.36(2) . ?
C25 H25 0.9500 . ?
C26 N6 1.36(2) . ?
C26 N5 1.399(18) . ?
C27 C28 1.36(2) . ?
C27 N5 1.38(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.33(2) . ?
C28 H28 0.9500 . ?
C29 N4 1.321(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.37(2) . ?
C30 H30 0.9500 . ?
C31 N6 1.35(2) . ?
C31 N7 1.41(2) . ?
C32 N7 1.35(2) . ?
C32 C33 1.38(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(3) . ?
C33 H33 0.9500 . ?
C34 N8 1.27(2) . ?
C34 H34 0.9500 . ?
C35 F2 1.28(3) . ?
C35 F1 1.34(3) . ?
C35 F3 1.38(2) . ?
C35 C36 1.46(3) . ?
C36 O1 1.30(2) . ?
C36 C37 1.39(3) . ?
C37 C38 1.43(3) . ?
C37 H37 0.9500 . ?
C38 O2 1.23(2) . ?
C38 C39 1.51(3) . ?
C39 C40 1.42(3) . ?
C39 S7 1.67(3) . ?
C40 C41 1.52(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.25(3) . ?
C41 H41 0.9500 . ?
C42 S7 1.75(2) . ?
C42 H42 0.9500 . ?
C43 F5 1.19(4) . ?
C43 F6 1.32(3) . ?
C43 F4 1.33(4) . ?
C43 C44 1.45(4) . ?
C44 O3 1.27(2) . ?
C44 C45 1.44(4) . ?
C45 C46 1.38(4) . ?
C45 H45 0.9500 . ?
C46 O4 1.24(2) . ?
C46 C47 1.48(4) . ?
C47 F7 1.17(3) . ?
C47 F9 1.39(4) . ?
C47 F8 1.41(5) . ?
C48 F11 1.28(2) . ?
C48 F10 1.29(2) . ?
C48 F12 1.32(2) . ?
C48 C49 1.49(3) . ?
C49 O5 1.300(19) . ?
C49 C50 1.35(2) . ?
C50 C51 1.39(3) . ?
C50 H50 0.9500 . ?
C51 O6 1.272(19) . ?
C51 C52 1.43(2) . ?
C52 C53 1.40(2) . ?
C52 S8 1.727(18) . ?
C53 C54 1.43(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.36(3) . ?
C54 H54 0.9500 . ?
C55 S8 1.661(17) . ?
C55 H55 0.9500 . ?
C56 F15 1.29(5) . ?
C56 F14 1.29(4) . ?
C56 F13 1.31(5) . ?
C56 C57 1.50(5) . ?
C57 C58 1.21(5) . ?
C57 O7 1.25(4) . ?
C58 C59 1.56(5) . ?
C58 H58 0.9500 . ?
C59 O8 1.23(4) . ?
C59 C60 1.33(5) . ?
C60 C61 1.50(4) . ?
C60 S9 1.66(3) . ?
C61 C62 1.42(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.39(4) . ?
C62 H62 0.9500 . ?
C63 S9 1.61(4) . ?
C63 H63 0.9500 . ?
C64 F16 1.29(3) . ?
C64 F17 1.32(2) . ?
C64 F18 1.34(3) . ?
C64 C65 1.50(2) . ?
C65 O9 1.21(2) . ?
C65 C66 1.40(3) . ?
C66 C67 1.36(3) . ?
C66 H66 0.9500 . ?
C67 O10 1.20(2) . ?
C67 C68 1.61(3) . ?
C68 F19 1.31(2) . ?
C68 F20 1.31(3) . ?
C68 F21 1.36(3) . ?
C69 F23 1.32(3) . ?
C69 F22 1.33(3) . ?
C69 F24 1.38(4) . ?
C69 C70 1.49(3) . ?
C70 O11 1.20(3) . ?
C70 C71 1.38(3) . ?
C71 C72 1.41(3) . ?
C71 H71 0.9500 . ?
C72 O12 1.24(3) . ?
C72 C73 1.53(4) . ?
C73 F26 1.17(4) . ?
C73 F27 1.22(4) . ?
C73 F25 1.29(3) . ?
N4 N5 1.338(18) . ?
N7 N8 1.370(18) . ?
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
C1 C2 C3 S1 170(3) . . . . ?
S1 C4 C5 S3 -173.3(15) . . . . ?
S4 C4 C5 S3 4(3) . . . . ?
S1 C4 C5 S2 -1(4) . . . . ?
S4 C4 C5 S2 175.8(15) . . . . ?
S2 C6 C7 C8 -178(2) . . . . ?
S4 C9 C10 S6 171.1(15) . . . . ?
S3 C9 C10 S6 -1(3) . . . . ?
S4 C9 C10 S5 -6(3) . . . . ?
S3 C9 C10 S5 -177.9(15) . . . . ?
C16 C11 C12 C13 5(3) . . . . ?
S5 C11 C12 C13 -174.5(14) . . . . ?
C16 C11 C12 S6 178.5(14) . . . . ?
S5 C11 C12 S6 -1.3(19) . . . . ?
C11 C12 C13 C14 -5(3) . . . . ?
S6 C12 C13 C14 -178.0(12) . . . . ?
C12 C13 C14 N3 -178.0(15) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 N1 178.8(14) . . . . ?
N3 C14 C15 N1 -3.2(16) . . . . ?
C13 C14 C15 C16 6(2) . . . . ?
N3 C14 C15 C16 -175.5(14) . . . . ?
C12 C11 C16 C15 1(3) . . . . ?
S5 C11 C16 C15 -179.5(13) . . . . ?
N1 C15 C16 C11 -177.0(16) . . . . ?
C14 C15 C16 C11 -6(2) . . . . ?
N1 C17 C18 N2 -10(2) . . . . ?
N3 C17 C18 N2 170.2(15) . . . . ?
N1 C17 C18 C19 165.3(16) . . . . ?
N3 C17 C18 C19 -14(3) . . . . ?
N2 C18 C19 C20 -7(3) . . . . ?
C17 C18 C19 C20 178.0(16) . . . . ?
C18 C19 C20 C21 5(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 N2 3(3) . . . . ?
N3 C23 C24 C25 -152.0(14) . . . . ?
N3 C23 C24 C30 28.5(19) . . . . ?
C30 C24 C25 C26 -2(2) . . . . ?
C23 C24 C25 C26 178.8(14) . . . . ?
C24 C25 C26 N6 -1(2) . . . . ?
C24 C25 C26 N5 -177.3(14) . . . . ?
N5 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 N4 2(2) . . . . ?
C25 C24 C30 C31 3(2) . . . . ?
C23 C24 C30 C31 -177.3(14) . . . . ?
C24 C30 C31 N6 -2(2) . . . . ?
C24 C30 C31 N7 177.4(14) . . . . ?
N7 C32 C33 C34 -5(2) . . . . ?
C32 C33 C34 N8 7(3) . . . . ?
F2 C35 C36 O1 67(3) . . . . ?
F1 C35 C36 O1 -56(3) . . . . ?
F3 C35 C36 O1 -173.8(19) . . . . ?
F2 C35 C36 C37 -119(2) . . . . ?
F1 C35 C36 C37 118(2) . . . . ?
F3 C35 C36 C37 0(3) . . . . ?
O1 C36 C37 C38 2(4) . . . . ?
C35 C36 C37 C38 -171(2) . . . . ?
C36 C37 C38 O2 -11(4) . . . . ?
C36 C37 C38 C39 160(2) . . . . ?
O2 C38 C39 C40 163(2) . . . . ?
C37 C38 C39 C40 -8(4) . . . . ?
O2 C38 C39 S7 -6(3) . . . . ?
C37 C38 C39 S7 -176.6(19) . . . . ?
C38 C39 C40 C41 -175(2) . . . . ?
S7 C39 C40 C41 -6(2) . . . . ?
C39 C40 C41 C42 14(3) . . . . ?
C40 C41 C42 S7 -15(3) . . . . ?
F5 C43 C44 O3 -32(5) . . . . ?
F6 C43 C44 O3 -158(3) . . . . ?
F4 C43 C44 O3 90(3) . . . . ?
F5 C43 C44 C45 148(4) . . . . ?
F6 C43 C44 C45 23(4) . . . . ?
F4 C43 C44 C45 -89(3) . . . . ?
O3 C44 C45 C46 -3(5) . . . . ?
C43 C44 C45 C46 176(3) . . . . ?
C44 C45 C46 O4 2(5) . . . . ?
C44 C45 C46 C47 -175(3) . . . . ?
O4 C46 C47 F7 158(4) . . . . ?
C45 C46 C47 F7 -25(5) . . . . ?
O4 C46 C47 F9 -8(4) . . . . ?
C45 C46 C47 F9 169(3) . . . . ?
O4 C46 C47 F8 -100(3) . . . . ?
C45 C46 C47 F8 78(3) . . . . ?
F11 C48 C49 O5 -69(2) . . . . ?
F10 C48 C49 O5 52(2) . . . . ?
F12 C48 C49 O5 171.9(17) . . . . ?
F11 C48 C49 C50 115(2) . . . . ?
F10 C48 C49 C50 -124(2) . . . . ?
F12 C48 C49 C50 -4(3) . . . . ?
O5 C49 C50 C51 12(3) . . . . ?
C48 C49 C50 C51 -172.9(19) . . . . ?
C49 C50 C51 O6 -8(3) . . . . ?
C49 C50 C51 C52 178(2) . . . . ?
O6 C51 C52 C53 159.2(19) . . . . ?
C50 C51 C52 C53 -27(3) . . . . ?
O6 C51 C52 S8 -22(3) . . . . ?
C50 C51 C52 S8 152.1(16) . . . . ?
C51 C52 C53 C54 -179.9(19) . . . . ?
S8 C52 C53 C54 1(2) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C53 C54 C55 S8 -1(2) . . . . ?
F15 C56 C57 C58 -126(4) . . . . ?
F14 C56 C57 C58 121(4) . . . . ?
F13 C56 C57 C58 -5(6) . . . . ?
F15 C56 C57 O7 46(5) . . . . ?
F14 C56 C57 O7 -68(5) . . . . ?
F13 C56 C57 O7 166(3) . . . . ?
O7 C57 C58 C59 16(7) . . . . ?
C56 C57 C58 C59 -174(3) . . . . ?
C57 C58 C59 O8 -7(6) . . . . ?
C57 C58 C59 C60 178(4) . . . . ?
O8 C59 C60 C61 -179(2) . . . . ?
C58 C59 C60 C61 -4(5) . . . . ?
O8 C59 C60 S9 10(5) . . . . ?
C58 C59 C60 S9 -175(2) . . . . ?
C59 C60 C61 C62 -175(3) . . . . ?
S9 C60 C61 C62 -3.4(15) . . . . ?
C60 C61 C62 C63 -2.6(17) . . . . ?
C61 C62 C63 S9 8(3) . . . . ?
F16 C64 C65 O9 58(3) . . . . ?
F17 C64 C65 O9 -174.5(19) . . . . ?
F18 C64 C65 O9 -61(2) . . . . ?
F16 C64 C65 C66 -117(3) . . . . ?
F17 C64 C65 C66 10(3) . . . . ?
F18 C64 C65 C66 124(2) . . . . ?
O9 C65 C66 C67 6(3) . . . . ?
C64 C65 C66 C67 -179.7(19) . . . . ?
C65 C66 C67 O10 -7(3) . . . . ?
C65 C66 C67 C68 -174.3(19) . . . . ?
O10 C67 C68 F19 -172(2) . . . . ?
C66 C67 C68 F19 -2(3) . . . . ?
O10 C67 C68 F20 67(2) . . . . ?
C66 C67 C68 F20 -123(2) . . . . ?
O10 C67 C68 F21 -52(2) . . . . ?
C66 C67 C68 F21 118(2) . . . . ?
F23 C69 C70 O11 139(3) . . . . ?
F22 C69 C70 O11 9(4) . . . . ?
F24 C69 C70 O11 -108(3) . . . . ?
F23 C69 C70 C71 -41(4) . . . . ?
F22 C69 C70 C71 -170(3) . . . . ?
F24 C69 C70 C71 72(3) . . . . ?
O11 C70 C71 C72 -4(5) . . . . ?
C69 C70 C71 C72 175(3) . . . . ?
C70 C71 C72 O12 5(5) . . . . ?
C70 C71 C72 C73 175(3) . . . . ?
O12 C72 C73 F26 -50(4) . . . . ?
C71 C72 C73 F26 139(3) . . . . ?
O12 C72 C73 F27 65(5) . . . . ?
C71 C72 C73 F27 -107(4) . . . . ?
O12 C72 C73 F25 -166(4) . . . . ?
C71 C72 C73 F25 23(5) . . . . ?
C5 C4 S1 C3 -125(3) . . . . ?
S4 C4 S1 C3 58(2) . . . . ?
C2 C3 S1 C4 58(3) . . . . ?
C4 C5 S2 C6 132(3) . . . . ?
S3 C5 S2 C6 -56(2) . . . . ?
C7 C6 S2 C5 -64(3) . . . . ?
C4 C5 S3 C9 -11(2) . . . . ?
S2 C5 S3 C9 176.2(18) . . . . ?
C10 C9 S3 C5 -172(2) . . . . ?
S4 C9 S3 C5 15.4(18) . . . . ?
C10 C9 S4 C4 174(2) . . . . ?
S3 C9 S4 C4 -13.7(17) . . . . ?
C5 C4 S4 C9 6(2) . . . . ?
S1 C4 S4 C9 -176.7(16) . . . . ?
C16 C11 S5 C10 175.7(17) . . . . ?
C12 C11 S5 C10 -4.4(17) . . . . ?
C9 C10 S5 C11 -174(2) . . . . ?
S6 C10 S5 C11 8.9(16) . . . . ?
C9 C10 S6 C12 173(2) . . . . ?
S5 C10 S6 C12 -9.6(16) . . . . ?
C13 C12 S6 C10 179.8(15) . . . . ?
C11 C12 S6 C10 6.4(15) . . . . ?
C40 C39 S7 C42 -1(2) . . . . ?
C38 C39 S7 C42 169(2) . . . . ?
C41 C42 S7 C39 9(2) . . . . ?
C54 C55 S8 C52 1.5(17) . . . . ?
C53 C52 S8 C55 -1.5(16) . . . . ?
C51 C52 S8 C55 179.5(17) . . . . ?
C62 C63 S9 C60 -9(2) . . . . ?
C59 C60 S9 C63 179(3) . . . . ?
C61 C60 S9 C63 6.7(19) . . . . ?
C37 C36 O1 Dy1 29(3) . . . . ?
C35 C36 O1 Dy1 -157.9(14) . . . . ?
C37 C38 O2 Dy1 -11(4) . . . . ?
C39 C38 O2 Dy1 178.3(14) . . . . ?
C45 C44 O3 Dy1 -18(4) . . . . ?
C43 C44 O3 Dy1 162.9(17) . . . . ?
C45 C46 O4 Dy1 19(4) . . . . ?
C47 C46 O4 Dy1 -163.9(17) . . . . ?
C50 C49 O5 Dy1 7(3) . . . . ?
C48 C49 O5 Dy1 -168.5(11) . . . . ?
C50 C51 O6 Dy1 -14(3) . . . . ?
C52 C51 O6 Dy1 159.9(13) . . . . ?
C58 C57 O7 Nd1 8(6) . . . . ?
C56 C57 O7 Nd1 -162(2) . . . . ?
C60 C59 O8 Nd1 150(2) . . . . ?
C58 C59 O8 Nd1 -26(4) . . . . ?
C66 C65 O9 Nd1 -3(3) . . . . ?
C64 C65 O9 Nd1 -177.9(14) . . . . ?
C66 C67 O10 Nd1 5(3) . . . . ?
C68 C67 O10 Nd1 172.7(12) . . . . ?
C71 C70 O11 Nd1 24(5) . . . . ?
C69 C70 O11 Nd1 -155.3(19) . . . . ?
C71 C72 O12 Nd1 -25(5) . . . . ?
C73 C72 O12 Nd1 164.9(18) . . . . ?
N3 C17 N1 C15 -3.4(17) . . . . ?
C18 C17 N1 C15 177.1(14) . . . . ?
N3 C17 N1 Dy1 -175.4(9) . . . . ?
C18 C17 N1 Dy1 5(2) . . . . ?
C16 C15 N1 C17 175.8(16) . . . . ?
C14 C15 N1 C17 4.1(16) . . . . ?
C16 C15 N1 Dy1 -14(2) . . . . ?
C14 C15 N1 Dy1 174.4(9) . . . . ?
C21 C22 N2 C18 -5(2) . . . . ?
C21 C22 N2 Dy1 167.2(12) . . . . ?
C19 C18 N2 C22 7(2) . . . . ?
C17 C18 N2 C22 -177.3(14) . . . . ?
C19 C18 N2 Dy1 -165.1(12) . . . . ?
C17 C18 N2 Dy1 10.8(18) . . . . ?
C13 C14 N3 C17 178.9(17) . . . . ?
C15 C14 N3 C17 1.1(16) . . . . ?
C13 C14 N3 C23 -4(3) . . . . ?
C15 C14 N3 C23 178.5(13) . . . . ?
N1 C17 N3 C14 1.4(17) . . . . ?
C18 C17 N3 C14 -179.1(15) . . . . ?
N1 C17 N3 C23 -175.8(14) . . . . ?
C18 C17 N3 C23 4(3) . . . . ?
C24 C23 N3 C14 -98.2(16) . . . . ?
C24 C23 N3 C17 78.6(19) . . . . ?
C28 C29 N4 N5 -2(2) . . . . ?
C28 C29 N4 Nd1 -156.6(13) . . . . ?
C29 N4 N5 C27 0(2) . . . . ?
Nd1 N4 N5 C27 158.6(11) . . . . ?
C29 N4 N5 C26 -179.2(15) . . . . ?
Nd1 N4 N5 C26 -21.1(19) . . . . ?
C28 C27 N5 N4 0.8(19) . . . . ?
C28 C27 N5 C26 -179.5(16) . . . . ?
N6 C26 N5 N4 10(2) . . . . ?
C25 C26 N5 N4 -172.8(15) . . . . ?
N6 C26 N5 C27 -169.2(15) . . . . ?
C25 C26 N5 C27 8(2) . . . . ?
C30 C31 N6 C26 0(2) . . . . ?
N7 C31 N6 C26 -179.9(13) . . . . ?
C30 C31 N6 Nd1 173.2(11) . . . . ?
N7 C31 N6 Nd1 -6.5(18) . . . . ?
C25 C26 N6 C31 2(2) . . . . ?
N5 C26 N6 C31 178.5(13) . . . . ?
C25 C26 N6 Nd1 -171.5(12) . . . . ?
N5 C26 N6 Nd1 5.2(17) . . . . ?
C33 C32 N7 N8 2(2) . . . . ?
C33 C32 N7 C31 179.2(18) . . . . ?
N6 C31 N7 C32 -167.0(16) . . . . ?
C30 C31 N7 C32 13(3) . . . . ?
N6 C31 N7 N8 10(2) . . . . ?
C30 C31 N7 N8 -169.6(15) . . . . ?
C33 C34 N8 N7 -6(3) . . . . ?
C33 C34 N8 Nd1 -169.0(16) . . . . ?
C32 N7 N8 C34 2(2) . . . . ?
C31 N7 N8 C34 -175.5(17) . . . . ?
C32 N7 N8 Nd1 168.3(12) . . . . ?
C31 N7 N8 Nd1 -9.3(19) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 26 9 ' '
2 0.001 0.865 0.500 702 217 ' '
3 0.125 0.933 0.035 18 6 ' '
4 0.281 0.940 0.779 8 3 ' '
5 0.719 0.060 0.221 8 2 ' '
6 0.875 0.067 0.965 18 6 ' '
