#------------------------------------------------------------------------------
#$Date: 2022-10-18 02:03:05 +0300 (Tue, 18 Oct 2022) $
#$Revision: 278620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711508.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_7711508
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         'C64 H36 F36 N8 O12 Pr S6 Yb'
_chemical_formula_sum            'C64 H36 F36 N8 O12 Pr S6 Yb'
_chemical_formula_weight         2299.32
_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
_audit_update_record
;
2018-08-31 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.768(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.487(5)
_cell_length_b                   12.711(2)
_cell_length_c                   33.458(7)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.44
_cell_measurement_wavelength     0.71073
_cell_volume                     9395(3)
_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 0.989
_diffrn_measured_fraction_theta_max 0.924
_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  0.1049
_diffrn_reflns_av_unetI/netI     0.1549
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            69279
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.127
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.638
_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    1.626
_exptl_crystal_description       prism
_exptl_crystal_F_000             4484
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.060
_refine_diff_density_max         7.716
_refine_diff_density_min         -5.970
_refine_diff_density_rms         0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         20218
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.910
_refine_ls_R_factor_all          0.2539
_refine_ls_R_factor_gt           0.2085
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5164
_refine_ls_wR_factor_ref         0.5314
_reflns_number_gt                12433
_reflns_number_total             20218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02375j2.cif
_cod_data_source_block           HD61
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711508
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
Pr1 Pr 0.12545(7) 0.57615(11) 0.12811(4) 0.0367(4) Uani 1 1 d . . . . .
Yb1 Yb 0.59744(5) 0.37159(8) 0.13990(4) 0.0376(4) Uani 1 1 d . . . . .
C1 C 0.4680(19) 1.138(3) -0.2140(14) 0.089(5) Uani 1 1 d . . . . .
H1A H 0.4866 1.0932 -0.2311 0.133 Uiso 1 1 calc R U . . .
H1B H 0.4276 1.1140 -0.2137 0.133 Uiso 1 1 calc R U . . .
H1C H 0.4664 1.2089 -0.2244 0.133 Uiso 1 1 calc R U . . .
C2 C 0.5013(19) 1.137(3) -0.1752(14) 0.089(5) Uani 1 1 d . . . . .
H2A H 0.5421 1.1581 -0.1770 0.107 Uiso 1 1 calc R U . . .
H2B H 0.5037 1.0640 -0.1663 0.107 Uiso 1 1 calc R U . . .
C3 C 0.4827(18) 1.201(3) -0.1412(14) 0.089(5) Uani 1 1 d . . . . .
H3A H 0.4535 1.1615 -0.1293 0.107 Uiso 1 1 calc R U . . .
H3B H 0.4633 1.2655 -0.1525 0.107 Uiso 1 1 calc R U . . .
C4 C 0.5671(10) 1.1204(14) -0.0736(7) 0.0258(13) Uani 1 1 d . . . . .
C5 C 0.6222(10) 1.1093(14) -0.0509(7) 0.0258(13) Uani 1 1 d . . . . .
C6 C 0.7419(19) 1.127(3) -0.0490(14) 0.089(5) Uani 1 1 d . . . . .
H6A H 0.7458 1.0722 -0.0285 0.107 Uiso 1 1 calc R U . . .
H6B H 0.7782 1.1699 -0.0442 0.107 Uiso 1 1 calc R U . . .
C7 C 0.7303(16) 1.073(3) -0.0975(13) 0.089(5) Uani 1 1 d D . . . .
H7A H 0.7071 1.0084 -0.0971 0.107 Uiso 1 1 calc R U . . .
H7B H 0.7057 1.1210 -0.1160 0.107 Uiso 1 1 calc R U . . .
C8 C 0.7851(16) 1.047(3) -0.1145(13) 0.089(5) Uani 1 1 d D . . . .
H8A H 0.7731 1.0178 -0.1413 0.133 Uiso 1 1 calc R U . . .
H8B H 0.8081 1.1102 -0.1161 0.133 Uiso 1 1 calc R U . . .
H8C H 0.8095 0.9972 -0.0972 0.133 Uiso 1 1 calc R U . . .
C9 C 0.5585(10) 0.9511(14) -0.0317(7) 0.0258(13) Uani 1 1 d . . . . .
C10 C 0.5437(10) 0.8578(14) -0.0168(7) 0.0258(13) Uani 1 1 d . . . . .
C11 C 0.4850(10) 0.6989(14) 0.0050(7) 0.0258(13) Uani 1 1 d . . . . .
C12 C 0.5463(10) 0.6917(14) 0.0264(7) 0.0258(13) Uani 1 1 d . . . . .
C13 C 0.5609(10) 0.6071(14) 0.0557(7) 0.0258(13) Uani 1 1 d . . . . .
H13 H 0.5990 0.6020 0.0721 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5172(10) 0.5359(14) 0.0582(7) 0.0258(13) Uani 1 1 d . . . . .
C15 C 0.4563(10) 0.5488(14) 0.0363(7) 0.0258(13) Uani 1 1 d . . . . .
C16 C 0.4408(10) 0.6266(14) 0.0109(7) 0.0258(13) Uani 1 1 d . . . . .
H16 H 0.4011 0.6336 -0.0029 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4660(10) 0.4130(14) 0.0826(7) 0.0258(13) Uani 1 1 d . . . . .
C18 C 0.4481(10) 0.3172(14) 0.1005(7) 0.0258(13) Uani 1 1 d . . . . .
C19 C 0.3928(10) 0.2821(14) 0.1030(7) 0.0258(13) Uani 1 1 d . . . . .
H19 H 0.3592 0.3216 0.0913 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3842(10) 0.1909(14) 0.1221(7) 0.0258(13) Uani 1 1 d . . . . .
H20 H 0.3458 0.1638 0.1218 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4341(10) 0.1417(14) 0.1413(7) 0.0258(13) Uani 1 1 d . . . . .
H21 H 0.4303 0.0773 0.1538 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4924(10) 0.1850(14) 0.1432(7) 0.0258(13) Uani 1 1 d . . . . .
H22 H 0.5256 0.1532 0.1594 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3666(9) 0.4399(16) 0.0309(8) 0.036(6) Uani 1 1 d D . . . .
H23A H 0.3631 0.3638 0.0308 0.043 Uiso 1 1 calc R U . . .
H23B H 0.3615 0.4631 0.0028 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3136(12) 0.490(2) 0.0514(8) 0.0411(19) Uani 1 1 d . . . . .
C25 C 0.2542(12) 0.450(2) 0.0365(8) 0.0411(19) Uani 1 1 d . . . . .
H25 H 0.2452 0.4052 0.0144 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2120(12) 0.485(2) 0.0578(8) 0.0411(19) Uani 1 1 d . . . . .
C27 C 0.1252(12) 0.407(2) 0.0049(8) 0.0411(19) Uani 1 1 d . . . . .
H27 H 0.1464 0.3794 -0.0139 0.049 Uiso 1 1 calc R U . . .
C28 C 0.0614(12) 0.405(2) 0.0026(8) 0.0411(19) Uani 1 1 d . . . . .
H28 H 0.0313 0.3895 -0.0197 0.049 Uiso 1 1 calc R U . . .
C29 C 0.0557(13) 0.429(2) 0.0407(8) 0.0411(19) Uani 1 1 d . . . . .
H29 H 0.0189 0.4247 0.0494 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3238(13) 0.554(2) 0.0856(8) 0.0411(19) Uani 1 1 d . . . . .
H30 H 0.3621 0.5774 0.0975 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2711(12) 0.579(2) 0.1010(8) 0.0411(19) Uani 1 1 d . . . . .
C32 C 0.3318(13) 0.6942(19) 0.1559(8) 0.0411(19) Uani 1 1 d . . . . .
H32 H 0.3706 0.6991 0.1501 0.049 Uiso 1 1 calc R U . . .
C33 C 0.3026(12) 0.738(2) 0.1896(8) 0.0411(19) Uani 1 1 d . . . . .
H33 H 0.3245 0.7671 0.2134 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2493(12) 0.732(2) 0.1825(8) 0.0411(19) Uani 1 1 d . . . . .
H34 H 0.2242 0.7671 0.1973 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6950(13) 0.7023(19) 0.1516(9) 0.043(2) Uani 1 1 d . . . . .
C36 C 0.6871(12) 0.5869(19) 0.1598(9) 0.043(2) Uani 1 1 d . . . . .
C37 C 0.7376(12) 0.5319(19) 0.1805(9) 0.043(2) Uani 1 1 d . . . . .
H37 H 0.7712 0.5708 0.1926 0.052 Uiso 1 1 calc R U . . .
C38 C 0.7408(12) 0.4174(19) 0.1842(9) 0.043(2) Uani 1 1 d . . . . .
C39 C 0.7981(13) 0.359(2) 0.2061(9) 0.043(2) Uani 1 1 d . . . . .
C40 C 0.7416(13) 0.367(2) 0.0618(9) 0.043(2) Uani 1 1 d . . . . .
C41 C 0.6967(12) 0.3074(19) 0.0816(9) 0.043(2) Uani 1 1 d . . . . .
C42 C 0.6997(12) 0.2017(19) 0.0921(9) 0.043(2) Uani 1 1 d . . . . .
H42 H 0.7273 0.1609 0.0815 0.052 Uiso 1 1 calc R U . . .
C43 C 0.6712(12) 0.1584(19) 0.1127(9) 0.043(2) Uani 1 1 d . . . . .
C44 C 0.6729(13) 0.037(2) 0.1232(9) 0.043(2) Uani 1 1 d . . . . .
O1 O 0.6363(8) 0.5430(12) 0.1437(6) 0.0404(18) Uani 1 1 d . . . . .
O2 O 0.6931(8) 0.3575(12) 0.1742(6) 0.0404(18) Uani 1 1 d . . . . .
O3 O 0.6533(8) 0.3748(12) 0.0912(6) 0.0404(18) Uani 1 1 d . . . . .
O4 O 0.6232(8) 0.1943(12) 0.1261(6) 0.0404(18) Uani 1 1 d . . . . .
F1 F 0.6653(17) 0.730(2) 0.1164(14) 0.189(9) Uani 1 1 d . . . . .
F2 F 0.6594(17) 0.738(2) 0.1849(14) 0.189(9) Uani 1 1 d . . . . .
F3 F 0.7474(17) 0.739(2) 0.1597(13) 0.189(9) Uani 1 1 d . . . . .
F4 F 0.8292(17) 0.312(2) 0.1710(15) 0.189(9) Uani 1 1 d . . . . .
F5 F 0.7961(17) 0.289(2) 0.2209(15) 0.189(9) Uani 1 1 d . . . . .
F6 F 0.8404(17) 0.427(2) 0.2200(14) 0.189(9) Uani 1 1 d . . . . .
F7 F 0.7267(16) 0.403(2) 0.0322(16) 0.173(7) Uani 1 1 d . . . . .
F8 F 0.7790(15) 0.287(2) 0.0537(15) 0.173(7) Uani 1 1 d . . . . .
F9 F 0.7840(16) 0.410(2) 0.0868(16) 0.173(7) Uani 1 1 d . . . . .
F10 F 0.7169(15) 0.010(2) 0.1072(15) 0.173(7) Uani 1 1 d . . . . .
F11 F 0.6332(16) -0.009(2) 0.1129(16) 0.173(7) Uani 1 1 d . . . . .
F12 F 0.6889(16) 0.026(2) 0.1675(16) 0.173(7) Uani 1 1 d . . . . .
S1 S 0.5452(3) 1.2330(4) -0.1028(2) 0.0422(16) Uani 1 1 d . . . . .
S2 S 0.6787(4) 1.2022(5) -0.0484(3) 0.055(2) Uani 1 1 d . . . . .
S3 S 0.6330(3) 1.0012(4) -0.0171(2) 0.0335(14) Uani 1 1 d . . . . .
S4 S 0.5095(3) 1.0294(4) -0.06640(19) 0.0290(13) Uani 1 1 d . . . . .
S5 S 0.4702(2) 0.8052(4) -0.02828(16) 0.0215(11) Uani 1 1 d . . . . .
S6 S 0.5954(3) 0.7879(4) 0.01919(19) 0.0286(13) Uani 1 1 d . . . . .
N1 N 0.5188(9) 0.4519(14) 0.0863(6) 0.0298(16) Uani 1 1 d . . . . .
N2 N 0.5002(9) 0.2686(14) 0.1227(6) 0.0298(16) Uani 1 1 d . . . . .
N3 N 0.4245(8) 0.4682(14) 0.0513(6) 0.0298(16) Uani 1 1 d D . . . .
N4 N 0.1076(9) 0.4623(14) 0.0660(6) 0.0298(16) Uani 1 1 d . . . . .
N5 N 0.1492(9) 0.4586(14) 0.0399(6) 0.0298(16) Uani 1 1 d . . . . .
N6 N 0.2184(9) 0.5500(14) 0.0878(6) 0.0298(16) Uani 1 1 d . . . . .
N7 N 0.2781(9) 0.6429(14) 0.1364(6) 0.0298(16) Uani 1 1 d . . . . .
N8 N 0.2290(8) 0.6701(15) 0.1508(6) 0.0298(16) Uani 1 1 d . . . . .
O9 O 0.0772(8) 0.4094(15) 0.1483(6) 0.053(2) Uani 1 1 d D . . A 1
O10 O 0.0169(8) 0.5916(14) 0.1152(6) 0.053(2) Uani 1 1 d D . . A 1
F25 F -0.0268(14) 0.286(2) 0.1919(12) 0.180(11) Uani 1 1 d D . . A 1
F26 F 0.0380(16) 0.220(2) 0.1611(11) 0.180(11) Uani 1 1 d D . . A 1
F27 F 0.0724(13) 0.299(2) 0.2176(9) 0.180(11) Uani 1 1 d D . . A 1
C55 C 0.0240(14) 0.298(2) 0.1829(9) 0.065(3) Uani 1 1 d D . . A 1
C56 C 0.0312(13) 0.400(2) 0.1602(9) 0.065(3) Uani 1 1 d D . . A 1
C57 C -0.0249(14) 0.458(2) 0.1532(9) 0.065(3) Uani 1 1 d D . . A 1
H57 H -0.0588 0.4391 0.1638 0.078 Uiso 1 1 calc R U . A 1
C58 C -0.0221(13) 0.549(2) 0.1279(9) 0.065(3) Uani 1 1 d D . . A 1
C59 C -0.0792(13) 0.616(2) 0.1214(9) 0.065(3) Uani 1 1 d D . . A 1
F28 F -0.1231(11) 0.584(3) 0.1418(9) 0.209(14) Uani 1 1 d D . . A 1
F29 F -0.0743(11) 0.712(3) 0.1303(10) 0.209(14) Uani 1 1 d D . . A 1
F30 F -0.1055(11) 0.613(4) 0.0854(8) 0.209(14) Uani 1 1 d D . . A 1
O7 O 0.2030(8) 0.4499(15) 0.1629(6) 0.053(2) Uani 1 1 d D . . B 2
O8 O 0.1289(8) 0.5766(15) 0.2016(6) 0.053(2) Uani 1 1 d D . . B 2
F19 F 0.2472(11) 0.2527(12) 0.2007(9) 0.122(11) Uani 1 1 d D . . B 2
F20 F 0.3061(12) 0.3515(19) 0.2393(6) 0.103(8) Uani 1 1 d D . . B 2
F21 F 0.3100(9) 0.3599(16) 0.1760(7) 0.086(7) Uani 1 1 d D . . B 2
C50 C 0.2709(13) 0.343(2) 0.2047(8) 0.065(3) Uani 1 1 d D . . B 2
C51 C 0.2252(14) 0.433(2) 0.1973(8) 0.065(3) Uani 1 1 d D . . B 2
C52 C 0.2095(14) 0.465(2) 0.2354(8) 0.065(3) Uani 1 1 d D . . B 2
H52 H 0.2306 0.4443 0.2607 0.078 Uiso 1 1 calc R U . B 2
C53 C 0.1573(14) 0.534(2) 0.2299(8) 0.065(3) Uani 1 1 d D . . B 2
C54 C 0.1353(14) 0.559(2) 0.2688(8) 0.065(3) Uani 1 1 d D . . B 2
F22 F 0.1185(11) 0.6605(15) 0.2736(6) 0.091(4) Uani 1 1 d D . . B 2
F23 F 0.1730(12) 0.5499(16) 0.3015(7) 0.091(4) Uani 1 1 d D . . B 2
F24 F 0.0904(11) 0.5078(16) 0.2737(6) 0.091(4) Uani 1 1 d D . . B 2
O5 O 0.5305(8) 0.4660(12) 0.1728(6) 0.0404(18) Uani 1 1 d . . . . .
O6 O 0.5972(8) 0.2841(12) 0.1997(6) 0.0404(18) Uani 1 1 d . . . . .
F13 F 0.4655(13) 0.6127(19) 0.2028(10) 0.120(6) Uani 1 1 d . . . . .
F14 F 0.4095(13) 0.4992(19) 0.1708(10) 0.120(6) Uani 1 1 d . . . . .
F15 F 0.4213(13) 0.4931(18) 0.2325(10) 0.120(6) Uani 1 1 d . . . . .
C45 C 0.4582(15) 0.512(3) 0.2065(9) 0.055(4) Uani 1 1 d . . . . .
C46 C 0.5060(15) 0.439(3) 0.2041(8) 0.055(4) Uani 1 1 d . . . . .
C47 C 0.5118(15) 0.355(2) 0.2288(8) 0.055(4) Uani 1 1 d . . . . .
H47 H 0.4847 0.3377 0.2456 0.066 Uiso 1 1 calc R U . . .
C48 C 0.5660(15) 0.292(3) 0.2261(8) 0.055(4) Uani 1 1 d . . . . .
C49 C 0.5812(16) 0.198(3) 0.2561(9) 0.055(4) Uani 1 1 d . . . . .
F16 F 0.5425(19) 0.189(2) 0.2824(11) 0.154(8) Uani 1 1 d . . . . .
F17 F 0.5776(19) 0.104(2) 0.2402(10) 0.154(8) Uani 1 1 d . . . . .
F18 F 0.6338(19) 0.207(2) 0.2797(10) 0.154(8) Uani 1 1 d . . . . .
O11 O 0.1081(8) 0.6926(14) 0.0684(6) 0.053(2) Uani 1 1 d D . . . .
O12 O 0.1047(9) 0.7471(16) 0.1469(6) 0.053(2) Uani 1 1 d . . . . .
F31 F 0.023(2) 0.876(3) 0.0111(14) 0.198(9) Uani 1 1 d . . . . .
F32 F 0.063(2) 0.732(3) -0.0060(13) 0.198(9) Uani 1 1 d . . . . .
F33 F 0.112(3) 0.880(3) 0.0060(14) 0.198(9) Uani 1 1 d . . . . .
C60 C 0.0821(17) 0.809(2) 0.0156(7) 0.079(5) Uani 1 1 d D . . . .
C61 C 0.0860(16) 0.793(3) 0.0605(7) 0.079(5) Uani 1 1 d D . . . .
C62 C 0.0740(14) 0.858(3) 0.0901(9) 0.079(5) Uani 1 1 d D . . . .
H62 H 0.0599 0.9261 0.0838 0.095 Uiso 1 1 calc R U . . .
C63 C 0.0822(17) 0.827(3) 0.1250(12) 0.079(5) Uani 1 1 d . . . . .
C64 C 0.0683(19) 0.913(3) 0.1566(13) 0.079(5) Uani 1 1 d . . . . .
F34 F 0.051(2) 1.011(3) 0.1422(14) 0.198(9) Uani 1 1 d . . . . .
F35 F 0.037(3) 0.892(3) 0.1810(14) 0.198(9) Uani 1 1 d . . . . .
F36 F 0.118(3) 0.957(3) 0.1769(14) 0.198(9) 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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'
Yb Yb -0.3850 5.5486 '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
O12 Pr1 O10 74.1(7) . . ?
O12 Pr1 O8 72.4(7) . . ?
O12 Pr1 O11 69.4(7) . . ?
O10 Pr1 O11 78.6(6) . . ?
O8 Pr1 O11 141.8(6) . . ?
O12 Pr1 O7 129.2(7) . . ?
O8 Pr1 O7 69.1(6) . . ?
O11 Pr1 O7 139.3(6) . . ?
O12 Pr1 N4 138.8(7) . . ?
O10 Pr1 N4 84.1(7) . . ?
O8 Pr1 N4 143.8(6) . . ?
O11 Pr1 N4 72.4(6) . . ?
O7 Pr1 N4 90.3(6) . . ?
O12 Pr1 O9 126.3(6) . . ?
O10 Pr1 O9 69.2(6) . . ?
O11 Pr1 O9 135.3(7) . . ?
N4 Pr1 O9 74.2(6) . . ?
O12 Pr1 N8 72.9(6) . . ?
O10 Pr1 N8 146.9(6) . . ?
O8 Pr1 N8 81.2(6) . . ?
O11 Pr1 N8 87.6(6) . . ?
O7 Pr1 N8 69.5(6) . . ?
N4 Pr1 N8 120.2(6) . . ?
O9 Pr1 N8 135.4(6) . . ?
O12 Pr1 N6 117.3(6) . . ?
O10 Pr1 N6 140.4(6) . . ?
O8 Pr1 N6 128.2(6) . . ?
O11 Pr1 N6 71.9(6) . . ?
O7 Pr1 N6 67.4(6) . . ?
N4 Pr1 N6 62.3(6) . . ?
O9 Pr1 N6 116.0(5) . . ?
N8 Pr1 N6 58.0(6) . . ?
O3 Yb1 O2 76.0(7) . . ?
O3 Yb1 O6 137.6(6) . . ?
O2 Yb1 O6 71.0(6) . . ?
O3 Yb1 O1 76.6(6) . . ?
O2 Yb1 O1 74.6(6) . . ?
O6 Yb1 O1 117.8(6) . . ?
O3 Yb1 O5 145.8(6) . . ?
O2 Yb1 O5 115.9(7) . . ?
O6 Yb1 O5 74.5(6) . . ?
O1 Yb1 O5 76.4(6) . . ?
O3 Yb1 O4 71.8(6) . . ?
O2 Yb1 O4 77.3(6) . . ?
O6 Yb1 O4 75.6(6) . . ?
O1 Yb1 O4 141.8(6) . . ?
O5 Yb1 O4 140.3(6) . . ?
O3 Yb1 N1 83.6(6) . . ?
O2 Yb1 N1 152.0(6) . . ?
O6 Yb1 N1 135.3(6) . . ?
O1 Yb1 N1 82.2(6) . . ?
O5 Yb1 N1 72.4(6) . . ?
O4 Yb1 N1 114.4(6) . . ?
O3 Yb1 N2 115.1(6) . . ?
O2 Yb1 N2 141.4(6) . . ?
O6 Yb1 N2 78.7(6) . . ?
O1 Yb1 N2 142.6(6) . . ?
O5 Yb1 N2 76.6(6) . . ?
O4 Yb1 N2 72.4(6) . . ?
N1 Yb1 N2 65.1(6) . . ?
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 . . ?
C1 C2 C3 121(4) . . ?
C1 C2 H2A 107.0 . . ?
C3 C2 H2A 107.0 . . ?
C1 C2 H2B 107.0 . . ?
C3 C2 H2B 107.0 . . ?
H2A C2 H2B 106.7 . . ?
C2 C3 S1 112(3) . . ?
C2 C3 H3A 109.2 . . ?
S1 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
S1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 S1 122.5(15) . . ?
C5 C4 S4 118.4(15) . . ?
S1 C4 S4 118.0(13) . . ?
C4 C5 S2 123.5(15) . . ?
C4 C5 S3 116.6(15) . . ?
S2 C5 S3 119.4(14) . . ?
S2 C6 C7 105(3) . . ?
S2 C6 H6A 110.8 . . ?
C7 C6 H6A 110.8 . . ?
S2 C6 H6B 110.8 . . ?
C7 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 C6 117(3) . . ?
C8 C7 H7A 108.0 . . ?
C6 C7 H7A 108.1 . . ?
C8 C7 H7B 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
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 125.1(19) . . ?
C10 C9 S3 119.8(18) . . ?
S4 C9 S3 115.0(10) . . ?
C9 C10 S6 121.4(19) . . ?
C9 C10 S5 122.6(18) . . ?
S6 C10 S5 115.7(10) . . ?
C16 C11 C12 122.1(18) . . ?
C16 C11 S5 123.0(18) . . ?
C12 C11 S5 114.9(14) . . ?
C11 C12 C13 117.4(17) . . ?
C11 C12 S6 118.3(14) . . ?
C13 C12 S6 124.0(18) . . ?
C14 C13 C12 118(2) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C13 C14 N1 128(2) . . ?
C13 C14 C15 121.8(18) . . ?
N1 C14 C15 109.1(17) . . ?
C16 C15 N3 134(2) . . ?
C16 C15 C14 122.1(19) . . ?
N3 C15 C14 103.7(16) . . ?
C15 C16 C11 119(2) . . ?
C15 C16 H16 120.7 . . ?
C11 C16 H16 120.7 . . ?
N1 C17 N3 110.3(17) . . ?
N1 C17 C18 128(2) . . ?
N3 C17 C18 121(2) . . ?
C19 C18 N2 120.7(18) . . ?
C19 C18 C17 130(2) . . ?
N2 C18 C17 108.7(19) . . ?
C18 C19 C20 122(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 116(2) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 H20 121.8 . . ?
C20 C21 C22 121.7(18) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
N2 C22 C21 121(2) . . ?
N2 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
N3 C23 C24 113(2) . . ?
N3 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N3 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C30 C24 C25 119(2) . . ?
C30 C24 C23 124(2) . . ?
C25 C24 C23 116(2) . . ?
C26 C25 C24 114(2) . . ?
C26 C25 H25 123.1 . . ?
C24 C25 H25 123.1 . . ?
N6 C26 C25 129(3) . . ?
N6 C26 N5 115(2) . . ?
C25 C26 N5 115(2) . . ?
N5 C27 C28 107(2) . . ?
N5 C27 H27 126.5 . . ?
C28 C27 H27 126.5 . . ?
C29 C28 C27 103(2) . . ?
C29 C28 H28 128.7 . . ?
C27 C28 H28 128.7 . . ?
C28 C29 N4 116(2) . . ?
C28 C29 H29 122.1 . . ?
N4 C29 H29 122.1 . . ?
C24 C30 C31 115(2) . . ?
C24 C30 H30 122.7 . . ?
C31 C30 H30 122.7 . . ?
N6 C31 C30 128(2) . . ?
N6 C31 N7 115(2) . . ?
C30 C31 N7 118(2) . . ?
N7 C32 C33 94(2) . . ?
N7 C32 H32 133.2 . . ?
C33 C32 H32 133.2 . . ?
C34 C33 C32 113(3) . . ?
C34 C33 H33 123.5 . . ?
C32 C33 H33 123.5 . . ?
C33 C34 N8 112(3) . . ?
C33 C34 H34 123.8 . . ?
N8 C34 H34 123.8 . . ?
F3 C35 F1 114(4) . . ?
F3 C35 C36 117(2) . . ?
F1 C35 C36 112(3) . . ?
F3 C35 F2 109(3) . . ?
F1 C35 F2 109(3) . . ?
C36 C35 F2 94(2) . . ?
O1 C36 C37 124(2) . . ?
O1 C36 C35 118(2) . . ?
C37 C36 C35 118(2) . . ?
C36 C37 C38 124(2) . . ?
C36 C37 H37 117.9 . . ?
C38 C37 H37 117.9 . . ?
O2 C38 C37 122(2) . . ?
O2 C38 C39 114(2) . . ?
C37 C38 C39 123(2) . . ?
F5 C39 F6 120(3) . . ?
F5 C39 C38 123(3) . . ?
F6 C39 C38 110(2) . . ?
F5 C39 F4 96(3) . . ?
F6 C39 F4 97(3) . . ?
C38 C39 F4 106(2) . . ?
F7 C40 F9 119(4) . . ?
F7 C40 F8 103(4) . . ?
F9 C40 F8 92(3) . . ?
F7 C40 C41 120(3) . . ?
F9 C40 C41 114(3) . . ?
F8 C40 C41 101(2) . . ?
O3 C41 C42 123(3) . . ?
O3 C41 C40 110.5(19) . . ?
C42 C41 C40 126(3) . . ?
C43 C42 C41 127(3) . . ?
C43 C42 H42 116.5 . . ?
C41 C42 H42 116.5 . . ?
C42 C43 O4 128(2) . . ?
C42 C43 C44 127(3) . . ?
O4 C43 C44 104(2) . . ?
F11 C44 F10 113(4) . . ?
F11 C44 F12 108(4) . . ?
F10 C44 F12 110(3) . . ?
F11 C44 C43 119(3) . . ?
F10 C44 C43 99(3) . . ?
F12 C44 C43 108(2) . . ?
C36 O1 Yb1 135.6(15) . . ?
C38 O2 Yb1 138.3(15) . . ?
C41 O3 Yb1 132.5(15) . . ?
C43 O4 Yb1 129.2(15) . . ?
C4 S1 C3 108.7(17) . . ?
C6 S2 C5 102.8(16) . . ?
C5 S3 C9 95.3(10) . . ?
C9 S4 C4 94.3(10) . . ?
C11 S5 C10 95.4(10) . . ?
C12 S6 C10 95.5(10) . . ?
C17 N1 C14 108.7(19) . . ?
C17 N1 Yb1 115.8(14) . . ?
C14 N1 Yb1 135.4(15) . . ?
C22 N2 C18 117.3(19) . . ?
C22 N2 Yb1 120.2(16) . . ?
C18 N2 Yb1 119.5(13) . . ?
C15 N3 C23 120.4(19) . . ?
C15 N3 C17 108.1(16) . . ?
C23 N3 C17 130.0(18) . . ?
C29 N4 N5 101.4(19) . . ?
C29 N4 Pr1 132.4(15) . . ?
N5 N4 Pr1 121.1(14) . . ?
C27 N5 N4 110.4(19) . . ?
C27 N5 C26 131(2) . . ?
N4 N5 C26 116.5(19) . . ?
C31 N6 C26 115(2) . . ?
C31 N6 Pr1 124.0(17) . . ?
C26 N6 Pr1 118.9(16) . . ?
N8 N7 C31 119(2) . . ?
N8 N7 C32 114.0(19) . . ?
C31 N7 C32 127(2) . . ?
N7 N8 C34 105.0(19) . . ?
N7 N8 Pr1 122.3(14) . . ?
C34 N8 Pr1 131.2(16) . . ?
C56 O9 Pr1 128.1(17) . . ?
C58 O10 Pr1 134.1(19) . . ?
F25 C55 F26 112(3) . . ?
F25 C55 F27 113(3) . . ?
F26 C55 F27 103(3) . . ?
F25 C55 C56 114(2) . . ?
F26 C55 C56 108(2) . . ?
F27 C55 C56 105(2) . . ?
O9 C56 C57 134(3) . . ?
O9 C56 C55 115(2) . . ?
C57 C56 C55 110(2) . . ?
C56 C57 C58 112(2) . . ?
C56 C57 H57 124.1 . . ?
C58 C57 H57 124.1 . . ?
O10 C58 C57 135(3) . . ?
O10 C58 C59 111(2) . . ?
C57 C58 C59 114(2) . . ?
F30 C59 F29 105(3) . . ?
F30 C59 F28 103(3) . . ?
F29 C59 F28 102(3) . . ?
F30 C59 C58 111(2) . . ?
F29 C59 C58 118(2) . . ?
F28 C59 C58 116(2) . . ?
C51 O7 Pr1 134.4(17) . . ?
C53 O8 Pr1 136.2(16) . . ?
F19 C50 F20 111(3) . . ?
F19 C50 F21 112(2) . . ?
F20 C50 F21 104(2) . . ?
F19 C50 C51 114(2) . . ?
F20 C50 C51 111(2) . . ?
F21 C50 C51 105(2) . . ?
O7 C51 C52 133(3) . . ?
O7 C51 C50 116(2) . . ?
C52 C51 C50 110(2) . . ?
C51 C52 C53 113(2) . . ?
C51 C52 H52 123.6 . . ?
C53 C52 H52 123.6 . . ?
O8 C53 C52 134(2) . . ?
O8 C53 C54 112(2) . . ?
C52 C53 C54 114(2) . . ?
F24 C54 F23 106(2) . . ?
F24 C54 F22 103(2) . . ?
F23 C54 F22 98(2) . . ?
F24 C54 C53 114(2) . . ?
F23 C54 C53 117(2) . . ?
F22 C54 C53 116(2) . . ?
C46 O5 Yb1 129.6(17) . . ?
C48 O6 Yb1 132.7(18) . . ?
F13 C45 F15 111(3) . . ?
F13 C45 C46 122(3) . . ?
F15 C45 C46 119(3) . . ?
F13 C45 F14 97(3) . . ?
F15 C45 F14 93(3) . . ?
C46 C45 F14 109(3) . . ?
O5 C46 C47 134(3) . . ?
O5 C46 C45 108(2) . . ?
C47 C46 C45 118(3) . . ?
C46 C47 C48 112(3) . . ?
C46 C47 H47 123.9 . . ?
C48 C47 H47 123.9 . . ?
O6 C48 C47 133(3) . . ?
O6 C48 C49 108(3) . . ?
C47 C48 C49 117(3) . . ?
F17 C49 F18 108(3) . . ?
F17 C49 F16 101(3) . . ?
F18 C49 F16 104(3) . . ?
F17 C49 C48 117(3) . . ?
F18 C49 C48 113(3) . . ?
F16 C49 C48 113(3) . . ?
C61 O11 Pr1 135.4(14) . . ?
C63 O12 Pr1 131(2) . . ?
F33 C60 F32 126(4) . . ?
F33 C60 C61 116(3) . . ?
F32 C60 C61 115(3) . . ?
F33 C60 F31 93(3) . . ?
F32 C60 F31 100(4) . . ?
C61 C60 F31 93(3) . . ?
C62 C61 O11 122.6(19) . . ?
C62 C61 C60 132(3) . . ?
O11 C61 C60 105(2) . . ?
C63 C62 C61 119(3) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C62 C63 O12 141(4) . . ?
C62 C63 C64 113(3) . . ?
O12 C63 C64 105(3) . . ?
F35 C64 F36 107(5) . . ?
F35 C64 F34 106(4) . . ?
F36 C64 F34 87(4) . . ?
F35 C64 C63 120(4) . . ?
F36 C64 C63 113(4) . . ?
F34 C64 C63 118(4) . . ?
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
Pr1 O12 2.333(19) . ?
Pr1 O10 2.407(18) . ?
Pr1 O8 2.446(19) . ?
Pr1 O11 2.457(18) . ?
Pr1 O7 2.492(18) . ?
Pr1 N4 2.504(19) . ?
Pr1 O9 2.531(19) . ?
Pr1 N8 2.601(19) . ?
Pr1 N6 2.711(18) . ?
Yb1 O3 2.236(17) . ?
Yb1 O2 2.248(18) . ?
Yb1 O6 2.290(17) . ?
Yb1 O1 2.342(16) . ?
Yb1 O5 2.353(17) . ?
Yb1 O4 2.393(16) . ?
Yb1 N1 2.491(19) . ?
Yb1 N2 2.522(19) . ?
C1 C2 1.37(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.52(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 S1 1.76(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.34(3) . ?
C4 S1 1.75(2) . ?
C4 S4 1.78(2) . ?
C5 S2 1.72(2) . ?
C5 S3 1.767(19) . ?
C6 S2 1.72(4) . ?
C6 C7 1.74(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.486(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.35(3) . ?
C9 S4 1.75(2) . ?
C9 S3 1.77(2) . ?
C10 S6 1.75(2) . ?
C10 S5 1.76(2) . ?
C11 C16 1.40(3) . ?
C11 C12 1.43(3) . ?
C11 S5 1.74(2) . ?
C12 C13 1.45(3) . ?
C12 S6 1.69(2) . ?
C13 C14 1.35(3) . ?
C13 H13 0.9300 . ?
C14 N1 1.42(3) . ?
C14 C15 1.44(3) . ?
C15 C16 1.31(3) . ?
C15 N3 1.40(3) . ?
C16 H16 0.9300 . ?
C17 N1 1.27(3) . ?
C17 N3 1.45(3) . ?
C17 C18 1.45(3) . ?
C18 C19 1.34(3) . ?
C18 N2 1.41(3) . ?
C19 C20 1.36(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.34(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.41(3) . ?
C21 H21 0.9300 . ?
C22 N2 1.29(3) . ?
C22 H22 0.9300 . ?
C23 N3 1.399(17) . ?
C23 C24 1.61(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C30 1.39(4) . ?
C24 C25 1.42(4) . ?
C25 C26 1.36(4) . ?
C25 H25 0.9300 . ?
C26 N6 1.28(3) . ?
C26 N5 1.47(3) . ?
C27 N5 1.36(3) . ?
C27 C28 1.42(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.34(4) . ?
C28 H28 0.9300 . ?
C29 N4 1.37(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.41(4) . ?
C30 H30 0.9300 . ?
C31 N6 1.24(3) . ?
C31 N7 1.42(3) . ?
C32 N7 1.42(3) . ?
C32 C33 1.51(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.18(4) . ?
C33 H33 0.9300 . ?
C34 N8 1.33(3) . ?
C34 H34 0.9300 . ?
C35 F3 1.25(4) . ?
C35 F1 1.29(4) . ?
C35 C36 1.51(4) . ?
C35 F2 1.56(6) . ?
C36 O1 1.29(3) . ?
C36 C37 1.40(4) . ?
C37 C38 1.46(3) . ?
C37 H37 0.9300 . ?
C38 O2 1.31(3) . ?
C38 C39 1.55(4) . ?
C39 F5 1.02(4) . ?
C39 F6 1.31(4) . ?
C39 F4 1.59(6) . ?
C40 F7 1.09(5) . ?
C40 F9 1.27(5) . ?
C40 F8 1.38(4) . ?
C40 C41 1.51(4) . ?
C41 O3 1.38(3) . ?
C41 C42 1.39(3) . ?
C42 C43 1.16(4) . ?
C42 H42 0.9300 . ?
C43 O4 1.32(3) . ?
C43 C44 1.58(3) . ?
C44 F11 1.07(4) . ?
C44 F10 1.26(4) . ?
C44 F12 1.46(5) . ?
N4 N5 1.39(3) . ?
N7 N8 1.33(3) . ?
O9 C56 1.18(3) . ?
O10 C58 1.18(3) . ?
F25 C55 1.25(3) . ?
F26 C55 1.30(3) . ?
F27 C55 1.44(3) . ?
C55 C56 1.53(3) . ?
C56 C57 1.44(3) . ?
C57 C58 1.44(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.52(3) . ?
C59 F30 1.24(3) . ?
C59 F29 1.25(3) . ?
C59 F28 1.36(3) . ?
O7 C51 1.19(3) . ?
O8 C53 1.17(3) . ?
F19 C50 1.26(3) . ?
F20 C50 1.28(3) . ?
F21 C50 1.44(3) . ?
C50 C51 1.53(3) . ?
C51 C52 1.44(3) . ?
C52 C53 1.45(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.51(3) . ?
C54 F24 1.24(3) . ?
C54 F23 1.26(3) . ?
C54 F22 1.36(3) . ?
O5 C46 1.32(3) . ?
O6 C48 1.23(3) . ?
F13 C45 1.29(4) . ?
F14 C45 1.47(4) . ?
F15 C45 1.33(4) . ?
C45 C46 1.44(4) . ?
C46 C47 1.34(4) . ?
C47 C48 1.47(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.56(4) . ?
C49 F17 1.30(4) . ?
C49 F18 1.30(5) . ?
C49 F16 1.36(5) . ?
O11 C61 1.38(4) . ?
O12 C63 1.29(4) . ?
F31 C60 1.56(5) . ?
F32 C60 1.25(5) . ?
F33 C60 1.20(5) . ?
C60 C61 1.501(10) . ?
C61 C62 1.35(3) . ?
C62 C63 1.22(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.60(6) . ?
C64 F35 1.20(5) . ?
C64 F36 1.32(6) . ?
C64 F34 1.37(5) . ?
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 -154(4) . . . . ?
S1 C4 C5 S2 -2(3) . . . . ?
S4 C4 C5 S2 -169.3(13) . . . . ?
S1 C4 C5 S3 170.1(13) . . . . ?
S4 C4 C5 S3 2(3) . . . . ?
S2 C6 C7 C8 152(3) . . . . ?
S4 C9 C10 S6 -177.8(13) . . . . ?
S3 C9 C10 S6 4(3) . . . . ?
S4 C9 C10 S5 -4(3) . . . . ?
S3 C9 C10 S5 177.6(12) . . . . ?
C16 C11 C12 C13 -1(3) . . . . ?
S5 C11 C12 C13 177.8(16) . . . . ?
C16 C11 C12 S6 -176.2(17) . . . . ?
S5 C11 C12 S6 3(2) . . . . ?
C11 C12 C13 C14 5(3) . . . . ?
S6 C12 C13 C14 179.9(17) . . . . ?
C12 C13 C14 N1 -175(2) . . . . ?
C12 C13 C14 C15 -7(3) . . . . ?
C13 C14 C15 C16 4(4) . . . . ?
N1 C14 C15 C16 174(2) . . . . ?
C13 C14 C15 N3 -172(2) . . . . ?
N1 C14 C15 N3 -2(2) . . . . ?
N3 C15 C16 C11 175(2) . . . . ?
C14 C15 C16 C11 0(3) . . . . ?
C12 C11 C16 C15 -1(3) . . . . ?
S5 C11 C16 C15 179.5(18) . . . . ?
N1 C17 C18 C19 168(3) . . . . ?
N3 C17 C18 C19 -23(4) . . . . ?
N1 C17 C18 N2 -2(3) . . . . ?
N3 C17 C18 N2 166.9(19) . . . . ?
N2 C18 C19 C20 -9(4) . . . . ?
C17 C18 C19 C20 -178(2) . . . . ?
C18 C19 C20 C21 5(4) . . . . ?
C19 C20 C21 C22 3(3) . . . . ?
C20 C21 C22 N2 -7(3) . . . . ?
N3 C23 C24 C30 0(3) . . . . ?
N3 C23 C24 C25 -170(2) . . . . ?
C30 C24 C25 C26 3(4) . . . . ?
C23 C24 C25 C26 173(2) . . . . ?
C24 C25 C26 N6 2(4) . . . . ?
C24 C25 C26 N5 172(2) . . . . ?
N5 C27 C28 C29 -15(3) . . . . ?
C27 C28 C29 N4 9(3) . . . . ?
C25 C24 C30 C31 -4(4) . . . . ?
C23 C24 C30 C31 -174(2) . . . . ?
C24 C30 C31 N6 2(4) . . . . ?
C24 C30 C31 N7 179(2) . . . . ?
N7 C32 C33 C34 -14(3) . . . . ?
C32 C33 C34 N8 13(4) . . . . ?
F3 C35 C36 O1 -165(4) . . . . ?
F1 C35 C36 O1 -31(4) . . . . ?
F2 C35 C36 O1 81(3) . . . . ?
F3 C35 C36 C37 8(5) . . . . ?
F1 C35 C36 C37 142(4) . . . . ?
F2 C35 C36 C37 -106(3) . . . . ?
O1 C36 C37 C38 4(5) . . . . ?
C35 C36 C37 C38 -168(3) . . . . ?
C36 C37 C38 O2 -11(5) . . . . ?
C36 C37 C38 C39 178(3) . . . . ?
O2 C38 C39 F5 -22(5) . . . . ?
C37 C38 C39 F5 149(4) . . . . ?
O2 C38 C39 F6 -171(3) . . . . ?
C37 C38 C39 F6 0(5) . . . . ?
O2 C38 C39 F4 86(3) . . . . ?
C37 C38 C39 F4 -103(3) . . . . ?
F7 C40 C41 O3 -65(4) . . . . ?
F9 C40 C41 O3 84(3) . . . . ?
F8 C40 C41 O3 -178(3) . . . . ?
F7 C40 C41 C42 119(4) . . . . ?
F9 C40 C41 C42 -91(4) . . . . ?
F8 C40 C41 C42 6(4) . . . . ?
O3 C41 C42 C43 -8(5) . . . . ?
C40 C41 C42 C43 167(3) . . . . ?
C41 C42 C43 O4 11(5) . . . . ?
C41 C42 C43 C44 178(3) . . . . ?
C42 C43 C44 F11 -115(5) . . . . ?
O4 C43 C44 F11 54(5) . . . . ?
C42 C43 C44 F10 7(4) . . . . ?
O4 C43 C44 F10 176(3) . . . . ?
C42 C43 C44 F12 122(3) . . . . ?
O4 C43 C44 F12 -69(3) . . . . ?
C37 C36 O1 Yb1 2(5) . . . . ?
C35 C36 O1 Yb1 174.6(18) . . . . ?
C37 C38 O2 Yb1 14(5) . . . . ?
C39 C38 O2 Yb1 -175.1(18) . . . . ?
C42 C41 O3 Yb1 25(4) . . . . ?
C40 C41 O3 Yb1 -151.2(18) . . . . ?
C42 C43 O4 Yb1 -29(4) . . . . ?
C44 C43 O4 Yb1 162.4(16) . . . . ?
C5 C4 S1 C3 159(2) . . . . ?
S4 C4 S1 C3 -33(2) . . . . ?
C2 C3 S1 C4 -75(3) . . . . ?
C7 C6 S2 C5 68(3) . . . . ?
C4 C5 S2 C6 -139(2) . . . . ?
S3 C5 S2 C6 50(2) . . . . ?
C4 C5 S3 C9 2(2) . . . . ?
S2 C5 S3 C9 173.7(14) . . . . ?
C10 C9 S3 C5 174(2) . . . . ?
S4 C9 S3 C5 -5.1(14) . . . . ?
C10 C9 S4 C4 -173(2) . . . . ?
S3 C9 S4 C4 5.9(14) . . . . ?
C5 C4 S4 C9 -5(2) . . . . ?
S1 C4 S4 C9 -173.4(14) . . . . ?
C16 C11 S5 C10 177(2) . . . . ?
C12 C11 S5 C10 -1.9(19) . . . . ?
C9 C10 S5 C11 -174(2) . . . . ?
S6 C10 S5 C11 0.4(15) . . . . ?
C11 C12 S6 C10 -2(2) . . . . ?
C13 C12 S6 C10 -176.7(19) . . . . ?
C9 C10 S6 C12 175(2) . . . . ?
S5 C10 S6 C12 0.9(15) . . . . ?
N3 C17 N1 C14 0(2) . . . . ?
C18 C17 N1 C14 170(2) . . . . ?
N3 C17 N1 Yb1 178.5(13) . . . . ?
C18 C17 N1 Yb1 -12(3) . . . . ?
C13 C14 N1 C17 170(2) . . . . ?
C15 C14 N1 C17 1(3) . . . . ?
C13 C14 N1 Yb1 -7(3) . . . . ?
C15 C14 N1 Yb1 -176.4(15) . . . . ?
C21 C22 N2 C18 4(3) . . . . ?
C21 C22 N2 Yb1 163.9(16) . . . . ?
C19 C18 N2 C22 5(3) . . . . ?
C17 C18 N2 C22 175(2) . . . . ?
C19 C18 N2 Yb1 -155.9(17) . . . . ?
C17 C18 N2 Yb1 15(2) . . . . ?
C16 C15 N3 C23 19(4) . . . . ?
C14 C15 N3 C23 -165(2) . . . . ?
C16 C15 N3 C17 -173(3) . . . . ?
C14 C15 N3 C17 2(2) . . . . ?
C24 C23 N3 C15 -100(2) . . . . ?
C24 C23 N3 C17 95(3) . . . . ?
N1 C17 N3 C15 -2(2) . . . . ?
C18 C17 N3 C15 -172(2) . . . . ?
N1 C17 N3 C23 164(2) . . . . ?
C18 C17 N3 C23 -6(3) . . . . ?
C28 C29 N4 N5 1(3) . . . . ?
C28 C29 N4 Pr1 154.9(19) . . . . ?
C28 C27 N5 N4 17(3) . . . . ?
C28 C27 N5 C26 -179(2) . . . . ?
C29 N4 N5 C27 -11(2) . . . . ?
Pr1 N4 N5 C27 -169.0(16) . . . . ?
C29 N4 N5 C26 -178(2) . . . . ?
Pr1 N4 N5 C26 25(2) . . . . ?
N6 C26 N5 C27 169(2) . . . . ?
C25 C26 N5 C27 -2(4) . . . . ?
N6 C26 N5 N4 -29(3) . . . . ?
C25 C26 N5 N4 160(2) . . . . ?
C30 C31 N6 C26 3(4) . . . . ?
N7 C31 N6 C26 -174(2) . . . . ?
C30 C31 N6 Pr1 168(2) . . . . ?
N7 C31 N6 Pr1 -9(3) . . . . ?
C25 C26 N6 C31 -5(4) . . . . ?
N5 C26 N6 C31 -175(2) . . . . ?
C25 C26 N6 Pr1 -171(2) . . . . ?
N5 C26 N6 Pr1 19(3) . . . . ?
N6 C31 N7 N8 -4(3) . . . . ?
C30 C31 N7 N8 178(2) . . . . ?
N6 C31 N7 C32 -174(2) . . . . ?
C30 C31 N7 C32 8(4) . . . . ?
C33 C32 N7 N8 11(2) . . . . ?
C33 C32 N7 C31 -178(2) . . . . ?
C31 N7 N8 C34 -177(2) . . . . ?
C32 N7 N8 C34 -6(3) . . . . ?
C31 N7 N8 Pr1 15(3) . . . . ?
C32 N7 N8 Pr1 -172.8(15) . . . . ?
C33 C34 N8 N7 -5(3) . . . . ?
C33 C34 N8 Pr1 161(2) . . . . ?
Pr1 O9 C56 C57 30(5) . . . . ?
Pr1 O9 C56 C55 -160.7(18) . . . . ?
F25 C55 C56 O9 -174(3) . . . . ?
F26 C55 C56 O9 -49(4) . . . . ?
F27 C55 C56 O9 61(3) . . . . ?
F25 C55 C56 C57 -2(4) . . . . ?
F26 C55 C56 C57 123(3) . . . . ?
F27 C55 C56 C57 -127(3) . . . . ?
O9 C56 C57 C58 -4(5) . . . . ?
C55 C56 C57 C58 -173(2) . . . . ?
Pr1 O10 C58 C57 -9(5) . . . . ?
Pr1 O10 C58 C59 158.5(19) . . . . ?
C56 C57 C58 O10 -9(5) . . . . ?
C56 C57 C58 C59 -177(3) . . . . ?
O10 C58 C59 F30 76(3) . . . . ?
C57 C58 C59 F30 -113(3) . . . . ?
O10 C58 C59 F29 -46(4) . . . . ?
C57 C58 C59 F29 125(3) . . . . ?
O10 C58 C59 F28 -168(3) . . . . ?
C57 C58 C59 F28 3(4) . . . . ?
Pr1 O7 C51 C52 13(5) . . . . ?
Pr1 O7 C51 C50 177.9(17) . . . . ?
F19 C50 C51 O7 -75(3) . . . . ?
F20 C50 C51 O7 159(3) . . . . ?
F21 C50 C51 O7 47(3) . . . . ?
F19 C50 C51 C52 93(3) . . . . ?
F20 C50 C51 C52 -33(3) . . . . ?
F21 C50 C51 C52 -145(3) . . . . ?
O7 C51 C52 C53 -2(5) . . . . ?
C50 C51 C52 C53 -167(2) . . . . ?
Pr1 O8 C53 C52 7(6) . . . . ?
Pr1 O8 C53 C54 -175.0(18) . . . . ?
C51 C52 C53 O8 -9(5) . . . . ?
C51 C52 C53 C54 173(2) . . . . ?
O8 C53 C54 F24 80(3) . . . . ?
C52 C53 C54 F24 -101(3) . . . . ?
O8 C53 C54 F23 -156(3) . . . . ?
C52 C53 C54 F23 23(4) . . . . ?
O8 C53 C54 F22 -40(4) . . . . ?
C52 C53 C54 F22 138(3) . . . . ?
Yb1 O5 C46 C47 3(5) . . . . ?
Yb1 O5 C46 C45 -166.9(19) . . . . ?
F13 C45 C46 O5 -45(4) . . . . ?
F15 C45 C46 O5 171(3) . . . . ?
F14 C45 C46 O5 66(3) . . . . ?
F13 C45 C46 C47 143(3) . . . . ?
F15 C45 C46 C47 -1(5) . . . . ?
F14 C45 C46 C47 -106(3) . . . . ?
O5 C46 C47 C48 16(5) . . . . ?
C45 C46 C47 C48 -174(3) . . . . ?
Yb1 O6 C48 C47 7(6) . . . . ?
Yb1 O6 C48 C49 171.1(18) . . . . ?
C46 C47 C48 O6 -23(5) . . . . ?
C46 C47 C48 C49 175(3) . . . . ?
O6 C48 C49 F17 -53(4) . . . . ?
C47 C48 C49 F17 114(4) . . . . ?
O6 C48 C49 F18 73(4) . . . . ?
C47 C48 C49 F18 -120(4) . . . . ?
O6 C48 C49 F16 -169(3) . . . . ?
C47 C48 C49 F16 -3(4) . . . . ?
Pr1 O11 C61 C62 8(5) . . . . ?
Pr1 O11 C61 C60 -174(2) . . . . ?
F33 C60 C61 C62 57(6) . . . . ?
F32 C60 C61 C62 -141(4) . . . . ?
F31 C60 C61 C62 -38(5) . . . . ?
F33 C60 C61 O11 -120(4) . . . . ?
F32 C60 C61 O11 41(4) . . . . ?
F31 C60 C61 O11 144(3) . . . . ?
O11 C61 C62 C63 -1(6) . . . . ?
C60 C61 C62 C63 -178(3) . . . . ?
C61 C62 C63 O12 8(8) . . . . ?
C61 C62 C63 C64 178(3) . . . . ?
Pr1 O12 C63 C62 -19(7) . . . . ?
Pr1 O12 C63 C64 170(2) . . . . ?
C62 C63 C64 F35 132(5) . . . . ?
O12 C63 C64 F35 -55(5) . . . . ?
C62 C63 C64 F36 -101(4) . . . . ?
O12 C63 C64 F36 73(4) . . . . ?
C62 C63 C64 F34 -1(6) . . . . ?
O12 C63 C64 F34 172(4) . . . . ?
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 1.000 0.000 0.000 955 522 ' '
2 0.170 0.110 0.233 14 6 ' '
3 0.500 0.500 0.500 955 522 ' '
4 0.670 0.389 0.733 14 5 ' '
5 0.330 0.610 0.267 14 6 ' '
6 0.830 0.889 0.767 14 7 ' '
