#------------------------------------------------------------------------------
#$Date: 2022-10-18 02:03:05 +0300 (Tue, 18 Oct 2022) $
#$Revision: 278620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711509.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_7711509
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 Nd0.96 O12 S6 Yb1.04'
_chemical_formula_sum            'C64 H36 F36 N8 Nd0.96 O12 S6 Yb1.04'
_chemical_formula_weight         2303.80
_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                 99.920(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2669(16)
_cell_length_b                   12.6525(9)
_cell_length_c                   33.194(2)
_cell_measurement_reflns_used    9184
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.49
_cell_measurement_wavelength     0.71073
_cell_volume                     9212.0(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.988
_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  0.0657
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            116477
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.738
_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    1.660
_exptl_crystal_description       prism
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.018
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.521
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         21085
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.527
_refine_ls_R_factor_all          0.1929
_refine_ls_R_factor_gt           0.1365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.4015
_refine_ls_wR_factor_ref         0.4374
_reflns_number_gt                11609
_reflns_number_total             21085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02375j2.cif
_cod_data_source_block           HD58
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711509
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
Yb1 Yb 0.40316(3) 0.62378(6) 0.35742(2) 0.0731(3) Uani 1 1 d . . . . .
Yb2 Yb 0.88011(3) 0.44580(9) 0.37631(2) 0.0899(4) Uani 0.04 1 d . . P . .
Nd1 Nd 0.88011(3) 0.44580(9) 0.37631(2) 0.0899(4) Uani 0.96 1 d . . P . .
C1 C 0.2449(17) -0.039(3) 0.6489(11) 0.223(8) Uani 1 1 d D . . . .
H1A H 0.2717 -0.0170 0.6741 0.334 Uiso 1 1 calc R U . . .
H1B H 0.2204 0.0217 0.6372 0.334 Uiso 1 1 calc R U . . .
H1C H 0.2179 -0.0955 0.6550 0.334 Uiso 1 1 calc R U . . .
C2 C 0.2834(14) -0.079(3) 0.6182(12) 0.223(8) Uani 1 1 d D . . . .
H2A H 0.3116 -0.0205 0.6141 0.267 Uiso 1 1 calc R U . . .
H2B H 0.3090 -0.1367 0.6318 0.267 Uiso 1 1 calc R U . . .
C3 C 0.2561(18) -0.117(3) 0.5770(11) 0.223(8) Uani 1 1 d D . . . .
H3A H 0.2428 -0.0567 0.5588 0.267 Uiso 1 1 calc R U . . .
H3B H 0.2198 -0.1613 0.5788 0.267 Uiso 1 1 calc R U . . .
C4 C 0.3725(7) -0.1084(10) 0.5549(4) 0.065(3) Uani 1 1 d . . . . .
C5 C 0.4286(6) -0.1226(10) 0.5766(4) 0.061(3) Uani 1 1 d . . . . .
C6 C 0.5193(18) -0.203(3) 0.6407(15) 0.223(8) Uani 1 1 d . . . . .
H6A H 0.5342 -0.2686 0.6556 0.267 Uiso 1 1 calc R U . . .
H6B H 0.5498 -0.1825 0.6238 0.267 Uiso 1 1 calc R U . . .
C7 C 0.516(2) -0.124(3) 0.6689(14) 0.223(8) Uani 1 1 d D . . . .
H7A H 0.4720 -0.1066 0.6664 0.267 Uiso 1 1 calc R U . . .
H7B H 0.5358 -0.0618 0.6592 0.267 Uiso 1 1 calc R U . . .
C8 C 0.540(2) -0.133(3) 0.7146(13) 0.223(8) Uani 1 1 d D . . . .
H8A H 0.5322 -0.0667 0.7280 0.334 Uiso 1 1 calc R U . . .
H8B H 0.5197 -0.1913 0.7261 0.334 Uiso 1 1 calc R U . . .
H8C H 0.5841 -0.1461 0.7189 0.334 Uiso 1 1 calc R U . . .
C9 C 0.4349(6) 0.0436(11) 0.5319(4) 0.062(3) Uani 1 1 d . . . . .
C10 C 0.4512(6) 0.1346(10) 0.5155(4) 0.060(3) Uani 1 1 d . . . . .
C11 C 0.4532(4) 0.3058(10) 0.4709(3) 0.052(3) Uani 1 1 d . . . . .
C12 C 0.5133(4) 0.2917(9) 0.4939(3) 0.047(2) Uani 1 1 d . . . . .
C13 C 0.5578(5) 0.3640(9) 0.4900(3) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.5978 0.3576 0.5054 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5424(5) 0.4484(10) 0.4622(3) 0.057(3) Uani 1 1 d . . . . .
C15 C 0.4821(4) 0.4583(8) 0.4388(3) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.4377(5) 0.3831(9) 0.4440(4) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.3977 0.3873 0.4286 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5365(4) 0.5895(10) 0.4209(3) 0.049(3) Uani 1 1 d . . . . .
C18 C 0.5510(5) 0.6811(10) 0.3999(3) 0.054(3) Uani 1 1 d . . . . .
C19 C 0.6098(6) 0.7271(12) 0.4011(4) 0.067(3) Uani 1 1 d . . . . .
H19 H 0.6445 0.6923 0.4160 0.080 Uiso 1 1 calc R U . . .
C20 C 0.6175(7) 0.8159(14) 0.3822(5) 0.090(5) Uani 1 1 d . . . . .
H20 H 0.6574 0.8437 0.3833 0.108 Uiso 1 1 calc R U . . .
C21 C 0.5686(8) 0.8683(19) 0.3611(4) 0.106(7) Uani 1 1 d . . . . .
H21 H 0.5731 0.9351 0.3489 0.127 Uiso 1 1 calc R U . . .
C22 C 0.5104(6) 0.8188(13) 0.3581(4) 0.075(4) Uani 1 1 d . . . . .
H22 H 0.4759 0.8515 0.3421 0.090 Uiso 1 1 calc R U . . .
C23 C 0.6364(4) 0.5558(9) 0.4715(3) 0.048(3) Uani 1 1 d . . . . .
H23A H 0.6422 0.5239 0.4992 0.057 Uiso 1 1 calc R U . . .
H23B H 0.6392 0.6334 0.4751 0.057 Uiso 1 1 calc R U . . .
C24 C 0.6879(4) 0.5211(8) 0.4512(3) 0.047(2) Uani 1 1 d . . . . .
C25 C 0.6795(5) 0.4610(11) 0.4166(4) 0.063(3) Uani 1 1 d . . . . .
H25 H 0.6402 0.4367 0.4043 0.076 Uiso 1 1 calc R U . . .
C26 C 0.7316(5) 0.4366(10) 0.3999(3) 0.057(3) Uani 1 1 d . . . . .
C27 C 0.6810(7) 0.3339(13) 0.3393(4) 0.075(4) Uani 1 1 d . . . . .
H27 H 0.6395 0.3443 0.3416 0.090 Uiso 1 1 calc R U . . .
C28 C 0.7003(9) 0.2778(17) 0.3116(6) 0.118(7) Uani 1 1 d . . . . .
H28 H 0.6771 0.2342 0.2914 0.141 Uiso 1 1 calc R U . . .
C29 C 0.7640(6) 0.2961(14) 0.3185(5) 0.084(5) Uani 1 1 d . . . . .
H29 H 0.7908 0.2710 0.3012 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7467(5) 0.5512(17) 0.4677(5) 0.098(6) Uani 1 1 d . . . . .
H30 H 0.7540 0.5900 0.4925 0.117 Uiso 1 1 calc R U . . .
C31 C 0.7923(6) 0.5268(18) 0.4495(4) 0.097(6) Uani 1 1 d . . . . .
C32 C 0.8743(9) 0.589(4) 0.5045(10) 0.279(16) Uani 1 1 d . . . . .
H32 H 0.8527 0.5993 0.5265 0.335 Uiso 1 1 calc R U . . .
C33 C 0.9376(9) 0.609(4) 0.5030(10) 0.279(16) Uani 1 1 d . . . . .
H33 H 0.9671 0.6342 0.5251 0.335 Uiso 1 1 calc R U . . .
C34 C 0.9480(9) 0.587(4) 0.4650(10) 0.279(16) Uani 1 1 d . . . . .
H34 H 0.9869 0.5930 0.4570 0.335 Uiso 1 1 calc R U . . .
C35 C 0.2044(8) 0.6395(18) 0.2927(6) 0.129(4) Uani 1 1 d D . . . .
C36 C 0.2605(8) 0.5840(19) 0.3152(5) 0.129(4) Uani 1 1 d D . . . .
C37 C 0.2589(9) 0.4707(19) 0.3254(5) 0.129(4) Uani 1 1 d . . . . .
H37 H 0.2224 0.4319 0.3170 0.155 Uiso 1 1 calc R U . . .
C38 C 0.3090(9) 0.4199(19) 0.3469(5) 0.129(4) Uani 1 1 d . . . . .
C39 C 0.2971(8) 0.3097(18) 0.3558(6) 0.129(4) Uani 1 1 d D . . . .
C45 C 0.4247(12) 0.806(3) 0.2379(7) 0.190(7) Uani 1 1 d . . . . .
C46 C 0.4372(10) 0.719(2) 0.2685(6) 0.190(7) Uani 1 1 d . . . . .
C47 C 0.4831(11) 0.648(2) 0.2651(7) 0.190(7) Uani 1 1 d . . . . .
H47 H 0.5063 0.6559 0.2438 0.227 Uiso 1 1 calc R U . . .
C48 C 0.4965(10) 0.561(2) 0.2935(7) 0.190(7) Uani 1 1 d . . . . .
C49 C 0.5504(13) 0.484(3) 0.2894(8) 0.190(7) Uani 1 1 d . . . . .
C50 C 0.9182(15) 0.206(4) 0.4888(16) 0.200(6) Uani 1 1 d . . . . .
C51 C 0.9125(15) 0.214(4) 0.4370(17) 0.200(6) Uani 1 1 d . . . . .
C52 C 0.9280(14) 0.153(4) 0.4182(15) 0.200(6) Uani 1 1 d . . . . .
H52 H 0.9431 0.0868 0.4289 0.240 Uiso 1 1 calc R U . . .
C53 C 0.9238(16) 0.180(4) 0.3778(17) 0.200(6) Uani 1 1 d . . . . .
C54 C 0.9388(16) 0.118(4) 0.3500(18) 0.200(6) Uani 1 1 d . . . . .
F1 F 0.1770(14) 0.701(2) 0.3169(9) 0.182(7) Uani 0.638(17) 1 d D . P A 1
F2 F 0.1603(13) 0.570(2) 0.2776(11) 0.182(7) Uani 0.638(17) 1 d D . P A 1
F3 F 0.2143(12) 0.703(2) 0.2636(10) 0.182(7) Uani 0.638(17) 1 d D . P A 1
F1A F 0.206(2) 0.744(3) 0.295(2) 0.182(7) Uani 0.362(17) 1 d D . P A 2
F2A F 0.209(2) 0.611(4) 0.2539(11) 0.182(7) Uani 0.362(17) 1 d D . P A 2
F3A F 0.1542(17) 0.612(4) 0.3054(18) 0.182(7) Uani 0.362(17) 1 d D . P A 2
F4 F 0.3424(7) 0.2516(15) 0.3677(8) 0.290(11) Uani 1 1 d D . . . .
F5 F 0.2859(9) 0.3315(16) 0.3986(6) 0.290(11) Uani 1 1 d D . . . .
F6 F 0.2480(8) 0.2632(15) 0.3419(7) 0.290(11) Uani 1 1 d D . . . .
F13 F 0.3714(12) 0.808(3) 0.2222(7) 0.268(9) Uani 1 1 d . . . . .
F14 F 0.4524(11) 0.788(2) 0.2066(6) 0.268(9) Uani 1 1 d . . . . .
F15 F 0.4257(12) 0.903(3) 0.2572(7) 0.268(9) Uani 1 1 d . . . . .
F16 F 0.5776(11) 0.501(2) 0.2606(6) 0.265(13) Uani 1 1 d . . . . .
F17 F 0.6001(7) 0.5263(12) 0.3258(6) 0.171(6) Uani 1 1 d . . . . .
F18 F 0.5400(12) 0.391(2) 0.2926(7) 0.239(12) Uani 1 1 d . . . . .
F19 F 0.8647(12) 0.179(2) 0.4979(7) 0.240(4) Uani 1 1 d . . . . .
F20 F 0.9574(13) 0.162(2) 0.5019(7) 0.240(4) Uani 1 1 d . . . . .
F21 F 0.9311(12) 0.295(3) 0.5127(7) 0.240(4) Uani 1 1 d . . . . .
F22 F 0.9521(11) 0.006(2) 0.3674(7) 0.240(4) Uani 1 1 d . . . . .
F23 F 0.8903(12) 0.066(2) 0.3240(7) 0.240(4) Uani 1 1 d . . . . .
F24 F 0.9773(13) 0.116(2) 0.3314(7) 0.240(4) Uani 1 1 d . . . . .
O1 O 0.3047(5) 0.6445(10) 0.3242(3) 0.103(4) Uani 1 1 d . . . . .
O2 O 0.3581(5) 0.4572(10) 0.3594(4) 0.117(5) Uani 1 1 d . . . . .
O5 O 0.4054(4) 0.7153(10) 0.2968(3) 0.092(3) Uani 1 1 d . . . . .
O6 O 0.4729(5) 0.5398(12) 0.3244(3) 0.121(5) Uani 1 1 d . . . . .
O7 O 0.8956(5) 0.3206(17) 0.4388(4) 0.127(6) Uani 1 1 d . . . . .
O8 O 0.9013(6) 0.2645(18) 0.3596(4) 0.138(6) Uani 1 1 d . . . . .
N1 N 0.4809(4) 0.5444(8) 0.4141(3) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.5031(4) 0.7283(9) 0.3771(3) 0.060(3) Uani 1 1 d . . . . .
N3 N 0.5743(3) 0.5299(7) 0.4505(2) 0.0411(18) Uani 1 1 d . . . . .
N4 N 0.7808(5) 0.3501(11) 0.3506(3) 0.075(3) Uani 1 1 d . . . . .
N5 N 0.7285(4) 0.3746(9) 0.3639(3) 0.064(3) Uani 1 1 d . . . . .
N6 N 0.7863(4) 0.4700(11) 0.4144(3) 0.073(3) Uani 1 1 d . . . . .
N7 N 0.8536(5) 0.5518(19) 0.4666(4) 0.146(9) Uani 1 1 d . . . . .
N8 N 0.8978(6) 0.555(2) 0.4398(6) 0.182(12) Uani 1 1 d . . . . .
S1 S 0.3098(2) -0.1929(4) 0.55634(14) 0.1035(11) Uani 1 1 d . . . . .
S2 S 0.4483(2) -0.2326(4) 0.60722(14) 0.1035(11) Uani 1 1 d . . . . .
S3 S 0.48455(14) -0.0337(3) 0.56683(10) 0.0638(8) Uani 1 1 d . . . . .
S4 S 0.36068(14) -0.0051(3) 0.51937(11) 0.0667(8) Uani 1 1 d . . . . .
S5 S 0.40152(13) 0.2037(3) 0.47893(10) 0.0612(8) Uani 1 1 d . . . . .
S6 S 0.52664(12) 0.1864(3) 0.52771(9) 0.0569(7) Uani 1 1 d . . . . .
O11 O 0.8846(6) 0.4368(10) 0.3057(3) 0.102(4) Uani 1 1 d . . . . .
O12 O 0.8061(6) 0.5669(12) 0.3432(4) 0.117(4) Uani 1 1 d . . . . .
C60 C 0.8708(13) 0.444(2) 0.2358(8) 0.167(6) Uani 1 1 d . . . . .
F31 F 0.8859(11) 0.345(2) 0.2303(6) 0.230(4) Uani 1 1 d . . . . .
F32 F 0.9242(12) 0.489(2) 0.2335(6) 0.230(4) Uani 1 1 d . . . . .
F33 F 0.8381(12) 0.4861(19) 0.1997(7) 0.230(4) Uani 1 1 d . . . . .
C61 C 0.8520(12) 0.4807(19) 0.2718(7) 0.167(6) Uani 1 1 d . . . . .
C62 C 0.8066(12) 0.5503(19) 0.2717(7) 0.167(6) Uani 1 1 d . . . . .
H62 H 0.7867 0.5742 0.2457 0.201 Uiso 1 1 calc R U . . .
C63 C 0.7841(12) 0.5938(19) 0.3075(8) 0.167(6) Uani 1 1 d . . . . .
C64 C 0.7356(13) 0.670(2) 0.3039(8) 0.167(6) Uani 1 1 d . . . . .
F34 F 0.7546(11) 0.776(2) 0.2935(6) 0.230(4) Uani 1 1 d . . . . .
F35 F 0.7092(12) 0.665(2) 0.2701(7) 0.230(4) Uani 1 1 d . . . . .
F36 F 0.7060(11) 0.6919(19) 0.3275(6) 0.230(4) Uani 1 1 d . . . . .
F7A F 0.2761(11) 0.990(2) 0.3710(10) 0.147(5) Uani 0.476(12) 1 d D . P B 2
F8A F 0.3657(14) 0.997(2) 0.3498(9) 0.147(5) Uani 0.476(12) 1 d D . P B 2
F9A F 0.3722(15) 1.001(2) 0.4062(10) 0.147(5) Uani 0.476(12) 1 d D . P B 2
O3 O 0.3800(4) 0.8032(9) 0.3714(3) 0.090(3) Uani 1 1 d D . . . .
O4 O 0.3479(4) 0.6313(8) 0.4119(3) 0.083(3) Uani 1 1 d D . . . .
C40 C 0.3325(6) 0.9610(14) 0.3768(5) 0.100(3) Uani 1 1 d D . . . .
F7 F 0.3831(10) 1.0188(18) 0.3785(10) 0.147(5) Uani 0.524(12) 1 d D . P B 1
F8 F 0.3168(13) 1.0176(17) 0.4044(7) 0.147(5) Uani 0.524(12) 1 d D . P B 1
F9 F 0.3031(14) 0.9769(18) 0.3402(7) 0.147(5) Uani 0.524(12) 1 d D . P B 1
C41 C 0.3361(6) 0.8387(14) 0.3844(5) 0.100(3) Uani 1 1 d D . . . .
C42 C 0.2974(6) 0.7943(16) 0.4074(5) 0.100(3) Uani 1 1 d D . . . .
H42 H 0.2661 0.8340 0.4166 0.120 Uiso 1 1 calc R U . . .
C43 C 0.3063(6) 0.6891(16) 0.4166(5) 0.100(3) Uani 1 1 d D . . . .
C44 C 0.2608(6) 0.6463(15) 0.4395(5) 0.100(3) Uani 1 1 d D . . . .
F10 F 0.2106(5) 0.6865(18) 0.4373(6) 0.214(10) Uani 1 1 d D . . . .
F11 F 0.2468(11) 0.5481(19) 0.4277(8) 0.32(2) Uani 1 1 d D . . . .
F12 F 0.2823(6) 0.6349(13) 0.4782(3) 0.149(6) Uani 1 1 d D . . . .
O10 O 0.9314(6) 0.6042(15) 0.3616(5) 0.164(5) Uani 1 1 d D . . . .
O9 O 0.9879(6) 0.4165(15) 0.3863(5) 0.164(5) Uani 1 1 d D . . . .
C59 C 0.9957(11) 0.730(2) 0.3431(8) 0.200(6) Uani 1 1 d D . . . .
F28 F 0.9511(11) 0.784(2) 0.3211(10) 0.345(9) Uani 1 1 d D . . . .
F29 F 1.0299(12) 0.744(3) 0.3180(9) 0.345(9) Uani 1 1 d D . . . .
F30 F 1.0092(12) 0.785(3) 0.3768(10) 0.345(9) Uani 1 1 d D . . . .
C58 C 0.9832(9) 0.6153(19) 0.3582(6) 0.200(6) Uani 1 1 d D . . . .
C57 C 1.0359(10) 0.560(2) 0.3641(7) 0.200(6) Uani 1 1 d D . . . .
H57 H 1.0737 0.5877 0.3595 0.240 Uiso 1 1 calc R U . . .
C56 C 1.0291(9) 0.461(2) 0.3771(6) 0.200(6) Uani 1 1 d D . . . .
C55 C 1.0898(10) 0.415(2) 0.3833(8) 0.200(6) Uani 1 1 d D . . . .
F25 F 1.1239(11) 0.435(3) 0.3579(9) 0.345(9) Uani 1 1 d D . . . .
F26 F 1.1165(12) 0.486(3) 0.4111(11) 0.345(9) Uani 1 1 d D . . . .
F27 F 1.0949(12) 0.323(2) 0.3981(11) 0.345(9) Uani 1 1 d 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'
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'
S S 0.1246 0.1234 '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'
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
O1 Yb1 O6 119.4(4) . . ?
O1 Yb1 O5 71.9(4) . . ?
O6 Yb1 O5 72.7(4) . . ?
O1 Yb1 O2 74.7(4) . . ?
O6 Yb1 O2 85.7(5) . . ?
O5 Yb1 O2 123.0(4) . . ?
O1 Yb1 O4 77.4(4) . . ?
O6 Yb1 O4 149.9(4) . . ?
O5 Yb1 O4 137.2(4) . . ?
O2 Yb1 O4 74.5(4) . . ?
O1 Yb1 O3 76.4(4) . . ?
O6 Yb1 O3 135.6(5) . . ?
O5 Yb1 O3 74.5(4) . . ?
O2 Yb1 O3 137.9(4) . . ?
O4 Yb1 O3 69.8(4) . . ?
O1 Yb1 N1 151.2(3) . . ?
O6 Yb1 N1 74.9(3) . . ?
O5 Yb1 N1 136.4(3) . . ?
O2 Yb1 N1 82.2(3) . . ?
O4 Yb1 N1 80.1(3) . . ?
O3 Yb1 N1 112.1(3) . . ?
O1 Yb1 N2 140.9(4) . . ?
O6 Yb1 N2 74.6(4) . . ?
O5 Yb1 N2 79.4(3) . . ?
O2 Yb1 N2 144.3(3) . . ?
O4 Yb1 N2 109.1(3) . . ?
O3 Yb1 N2 70.7(3) . . ?
N1 Yb1 N2 64.2(3) . . ?
O11 Yb2 O12 73.6(5) . . ?
O11 Yb2 O9 85.2(5) . . ?
O12 Yb2 O9 139.7(6) . . ?
O11 Yb2 O10 74.7(5) . . ?
O12 Yb2 O10 71.6(5) . . ?
O9 Yb2 O10 69.9(6) . . ?
O11 Yb2 O8 71.6(5) . . ?
O12 Yb2 O8 130.6(5) . . ?
O9 Yb2 O8 69.8(5) . . ?
O10 Yb2 O8 128.7(5) . . ?
O11 Yb2 N8 146.7(7) . . ?
O12 Yb2 N8 91.6(7) . . ?
O9 Yb2 N8 87.7(5) . . ?
O10 Yb2 N8 72.3(7) . . ?
O8 Yb2 N8 135.2(8) . . ?
O11 Yb2 N4 80.1(4) . . ?
O12 Yb2 N4 70.0(5) . . ?
O9 Yb2 N4 140.1(5) . . ?
O10 Yb2 N4 138.5(5) . . ?
O8 Yb2 N4 70.4(4) . . ?
N8 Yb2 N4 123.4(4) . . ?
O11 Yb2 O7 137.9(5) . . ?
O12 Yb2 O7 138.8(4) . . ?
O9 Yb2 O7 78.6(5) . . ?
O10 Yb2 O7 132.3(5) . . ?
O8 Yb2 O7 66.4(5) . . ?
N8 Yb2 O7 71.5(8) . . ?
N4 Yb2 O7 88.0(4) . . ?
O11 Yb2 N6 130.7(4) . . ?
O12 Yb2 N6 66.6(4) . . ?
O9 Yb2 N6 144.0(4) . . ?
O10 Yb2 N6 116.4(5) . . ?
O8 Yb2 N6 114.9(4) . . ?
N8 Yb2 N6 63.5(4) . . ?
N4 Yb2 N6 60.0(3) . . ?
O7 Yb2 N6 72.2(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 122(2) . . ?
C3 C2 H2A 106.7 . . ?
C1 C2 H2A 106.7 . . ?
C3 C2 H2B 106.7 . . ?
C1 C2 H2B 106.7 . . ?
H2A C2 H2B 106.6 . . ?
C2 C3 S1 110(3) . . ?
C2 C3 H3A 109.7 . . ?
S1 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
S1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 S4 118.7(10) . . ?
C5 C4 S1 124.8(9) . . ?
S4 C4 S1 116.2(7) . . ?
C4 C5 S2 122.8(9) . . ?
C4 C5 S3 116.1(10) . . ?
S2 C5 S3 120.5(8) . . ?
C7 C6 S2 115(3) . . ?
C7 C6 H6A 108.5 . . ?
S2 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
S2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 C8 125(4) . . ?
C6 C7 H7A 106.1 . . ?
C8 C7 H7A 106.1 . . ?
C6 C7 H7B 106.1 . . ?
C8 C7 H7B 106.1 . . ?
H7A C7 H7B 106.3 . . ?
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 120.9(10) . . ?
C10 C9 S3 124.0(10) . . ?
S4 C9 S3 115.1(7) . . ?
C9 C10 S5 122.0(10) . . ?
C9 C10 S6 122.0(11) . . ?
S5 C10 S6 115.9(7) . . ?
C16 C11 C12 124.1(10) . . ?
C16 C11 S5 122.4(8) . . ?
C12 C11 S5 113.4(9) . . ?
C13 C12 C11 119.3(10) . . ?
C13 C12 S6 121.9(8) . . ?
C11 C12 S6 118.8(8) . . ?
C12 C13 C14 117.9(10) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
N3 C14 C13 133.2(10) . . ?
N3 C14 C15 105.6(10) . . ?
C13 C14 C15 121.2(10) . . ?
N1 C15 C16 132.5(10) . . ?
N1 C15 C14 108.3(9) . . ?
C16 C15 C14 119.2(11) . . ?
C11 C16 C15 118.4(10) . . ?
C11 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N1 C17 N3 108.4(10) . . ?
N1 C17 C18 123.0(10) . . ?
N3 C17 C18 128.6(9) . . ?
N2 C18 C17 114.5(9) . . ?
N2 C18 C19 118.1(11) . . ?
C17 C18 C19 127.3(12) . . ?
C20 C19 C18 122.1(14) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 120.3(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 117.2(18) . . ?
C20 C21 H21 121.4 . . ?
C22 C21 H21 121.4 . . ?
N2 C22 C21 122.0(15) . . ?
N2 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
N3 C23 C24 116.8(8) . . ?
N3 C23 H23A 108.1 . . ?
C24 C23 H23A 108.1 . . ?
N3 C23 H23B 108.1 . . ?
C24 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C25 C24 C30 118.1(11) . . ?
C25 C24 C23 122.7(9) . . ?
C30 C24 C23 119.2(10) . . ?
C24 C25 C26 116.8(10) . . ?
C24 C25 H25 121.6 . . ?
C26 C25 H25 121.6 . . ?
N6 C26 C25 124.7(11) . . ?
N6 C26 N5 113.4(10) . . ?
C25 C26 N5 121.9(10) . . ?
C28 C27 N5 109.0(14) . . ?
C28 C27 H27 125.5 . . ?
N5 C27 H27 125.5 . . ?
C27 C28 C29 104.0(13) . . ?
C27 C28 H28 128.0 . . ?
C29 C28 H28 128.0 . . ?
N4 C29 C28 111.5(12) . . ?
N4 C29 H29 124.2 . . ?
C28 C29 H29 124.2 . . ?
C31 C30 C24 120.7(13) . . ?
C31 C30 H30 119.7 . . ?
C24 C30 H30 119.7 . . ?
C30 C31 N6 123.6(11) . . ?
C30 C31 N7 122.1(13) . . ?
N6 C31 N7 114.2(12) . . ?
N7 C32 C33 102(2) . . ?
N7 C32 H32 128.9 . . ?
C33 C32 H32 128.9 . . ?
C34 C33 C32 108.7(19) . . ?
C34 C33 H33 125.6 . . ?
C32 C33 H33 125.6 . . ?
N8 C34 C33 113(2) . . ?
N8 C34 H34 123.6 . . ?
C33 C34 H34 123.6 . . ?
F3A C35 F1A 105(4) . . ?
F3 C35 F1 104(2) . . ?
F3 C35 F2 109(2) . . ?
F1 C35 F2 103(2) . . ?
F3A C35 F2A 116(4) . . ?
F1A C35 F2A 108(4) . . ?
F3 C35 C36 115.0(19) . . ?
F3A C35 C36 113(3) . . ?
F1A C35 C36 115(3) . . ?
F1 C35 C36 113.3(17) . . ?
F2 C35 C36 112(2) . . ?
F2A C35 C36 99(2) . . ?
O1 C36 C37 126.3(16) . . ?
O1 C36 C35 112.7(19) . . ?
C37 C36 C35 121.0(18) . . ?
C38 C37 C36 121.6(19) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
O2 C38 C37 127(2) . . ?
O2 C38 C39 119.6(18) . . ?
C37 C38 C39 113.1(18) . . ?
F4 C39 F6 116(2) . . ?
F4 C39 C38 117.2(17) . . ?
F6 C39 C38 123.3(17) . . ?
F4 C39 F5 93.8(14) . . ?
F6 C39 F5 99.1(17) . . ?
C38 C39 F5 94.8(15) . . ?
F13 C45 F14 103(2) . . ?
F13 C45 F15 97(3) . . ?
F14 C45 F15 123(3) . . ?
F13 C45 C46 112(3) . . ?
F14 C45 C46 111(2) . . ?
F15 C45 C46 110.8(19) . . ?
O5 C46 C47 123(2) . . ?
O5 C46 C45 118(2) . . ?
C47 C46 C45 119(2) . . ?
C46 C47 C48 121(2) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
O6 C48 C47 129(2) . . ?
O6 C48 C49 112(2) . . ?
C47 C48 C49 119(2) . . ?
F18 C49 F16 111(3) . . ?
F18 C49 C48 116(3) . . ?
F16 C49 C48 116(3) . . ?
F18 C49 F17 112(2) . . ?
F16 C49 F17 99(3) . . ?
C48 C49 F17 99.7(18) . . ?
F20 C50 F19 119(5) . . ?
F20 C50 F21 96(4) . . ?
F19 C50 F21 101(3) . . ?
F20 C50 C51 111(4) . . ?
F19 C50 C51 109(3) . . ?
F21 C50 C51 120(4) . . ?
C52 C51 O7 145(6) . . ?
C52 C51 C50 124(5) . . ?
O7 C51 C50 90(4) . . ?
C51 C52 C53 114(6) . . ?
C51 C52 H52 122.8 . . ?
C53 C52 H52 122.8 . . ?
O8 C53 C54 107(5) . . ?
O8 C53 C52 128(5) . . ?
C54 C53 C52 125(5) . . ?
F24 C54 C53 135(5) . . ?
F24 C54 F23 103(5) . . ?
C53 C54 F23 117(3) . . ?
F24 C54 F22 94(4) . . ?
C53 C54 F22 110(5) . . ?
F23 C54 F22 83(3) . . ?
C36 O1 Yb1 134.3(12) . . ?
C38 O2 Yb1 135.7(14) . . ?
C46 O5 Yb1 138.9(14) . . ?
C48 O6 Yb1 134.3(15) . . ?
C51 O7 Yb2 124(2) . . ?
C53 O8 Yb2 139(3) . . ?
C17 N1 C15 108.4(9) . . ?
C17 N1 Yb1 116.6(8) . . ?
C15 N1 Yb1 134.8(6) . . ?
C22 N2 C18 120.0(10) . . ?
C22 N2 Yb1 119.6(8) . . ?
C18 N2 Yb1 119.0(8) . . ?
C14 N3 C17 109.3(8) . . ?
C14 N3 C23 122.1(9) . . ?
C17 N3 C23 128.0(9) . . ?
C29 N4 N5 104.6(11) . . ?
C29 N4 Yb2 130.9(9) . . ?
N5 N4 Yb2 122.0(8) . . ?
C27 N5 N4 110.4(10) . . ?
C27 N5 C26 130.7(11) . . ?
N4 N5 C26 118.8(9) . . ?
C26 N6 C31 115.9(10) . . ?
C26 N6 Yb2 123.6(8) . . ?
C31 N6 Yb2 120.2(7) . . ?
C32 N7 C31 127.1(14) . . ?
C32 N7 N8 114.0(14) . . ?
C31 N7 N8 118.1(12) . . ?
C34 N8 N7 102.1(17) . . ?
C34 N8 Yb2 133.4(14) . . ?
N7 N8 Yb2 118.7(10) . . ?
C3 S1 C4 106.0(15) . . ?
C5 S2 C6 107.6(14) . . ?
C5 S3 C9 95.3(6) . . ?
C9 S4 C4 94.3(7) . . ?
C10 S5 C11 96.9(6) . . ?
C12 S6 C10 94.9(6) . . ?
C61 O11 Yb2 134.3(13) . . ?
C63 O12 Yb2 137.9(16) . . ?
F31 C60 F32 99(2) . . ?
F31 C60 F33 110(2) . . ?
F32 C60 F33 97.3(19) . . ?
F31 C60 C61 123(2) . . ?
F32 C60 C61 107.8(19) . . ?
F33 C60 C61 115(3) . . ?
C62 C61 O11 125(2) . . ?
C62 C61 C60 123(3) . . ?
O11 C61 C60 112(2) . . ?
C61 C62 C63 127(3) . . ?
C61 C62 H62 116.4 . . ?
C63 C62 H62 116.4 . . ?
O12 C63 C64 115(2) . . ?
O12 C63 C62 122(3) . . ?
C64 C63 C62 123(2) . . ?
F36 C64 F35 115(3) . . ?
F36 C64 C63 128(3) . . ?
F35 C64 C63 107(3) . . ?
F36 C64 F34 100(3) . . ?
F35 C64 F34 87(2) . . ?
C63 C64 F34 113.1(19) . . ?
C41 O3 Yb1 129.1(11) . . ?
C43 O4 Yb1 129.5(10) . . ?
F8 C40 F9 115.9(19) . . ?
F7A C40 F9A 121(2) . . ?
F7A C40 F8A 116(2) . . ?
F9A C40 F8A 89(2) . . ?
F8 C40 F7 90(2) . . ?
F9 C40 F7 104(2) . . ?
F8 C40 C41 117.2(17) . . ?
F7A C40 C41 108.9(17) . . ?
F9 C40 C41 108.0(15) . . ?
F9A C40 C41 104.6(17) . . ?
F8A C40 C41 115.1(18) . . ?
F7 C40 C41 120.9(15) . . ?
O3 C41 C42 131.8(17) . . ?
O3 C41 C40 109.2(14) . . ?
C42 C41 C40 118.4(15) . . ?
C41 C42 C43 116.3(15) . . ?
C41 C42 H42 121.9 . . ?
C43 C42 H42 121.9 . . ?
O4 C43 C42 129.9(16) . . ?
O4 C43 C44 117.0(16) . . ?
C42 C43 C44 112.7(14) . . ?
F10 C44 F12 106.5(16) . . ?
F10 C44 F11 101.9(18) . . ?
F12 C44 F11 102.5(19) . . ?
F10 C44 C43 121.4(16) . . ?
F12 C44 C43 112.5(13) . . ?
F11 C44 C43 110.0(15) . . ?
C58 O10 Yb2 128.6(17) . . ?
C56 O9 Yb2 135.0(18) . . ?
F29 C59 F30 115(3) . . ?
F29 C59 F28 93(2) . . ?
F30 C59 F28 104(2) . . ?
F29 C59 C58 121(2) . . ?
F30 C59 C58 104(2) . . ?
F28 C59 C58 120(2) . . ?
O10 C58 C57 139(2) . . ?
O10 C58 C59 111.5(19) . . ?
C57 C58 C59 109.2(18) . . ?
C56 C57 C58 113(2) . . ?
C56 C57 H57 123.6 . . ?
C58 C57 H57 123.6 . . ?
O9 C56 C57 133(2) . . ?
O9 C56 C55 122(2) . . ?
C57 C56 C55 105.2(17) . . ?
F25 C55 F27 115(2) . . ?
F25 C55 F26 95(2) . . ?
F27 C55 F26 111(3) . . ?
F25 C55 C56 119(2) . . ?
F27 C55 C56 116(2) . . ?
F26 C55 C56 97.1(18) . . ?
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
Yb1 O1 2.293(11) . ?
Yb1 O6 2.308(10) . ?
Yb1 O5 2.329(11) . ?
Yb1 O2 2.340(13) . ?
Yb1 O4 2.358(11) . ?
Yb1 O3 2.391(12) . ?
Yb1 N1 2.534(9) . ?
Yb1 N2 2.574(10) . ?
Yb2 O11 2.366(10) . ?
Yb2 O12 2.375(14) . ?
Yb2 O9 2.394(14) . ?
Yb2 O10 2.398(17) . ?
Yb2 O8 2.43(2) . ?
Yb2 N8 2.496(13) . ?
Yb2 N4 2.536(12) . ?
Yb2 O7 2.585(18) . ?
Yb2 N6 2.639(9) . ?
C1 C2 1.525(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.484(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 S1 1.76(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.341(19) . ?
C4 S4 1.751(12) . ?
C4 S1 1.765(14) . ?
C5 S2 1.734(14) . ?
C5 S3 1.751(12) . ?
C6 C7 1.38(5) . ?
C6 S2 1.81(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.350(18) . ?
C9 S4 1.745(12) . ?
C9 S3 1.755(14) . ?
C10 S5 1.732(14) . ?
C10 S6 1.784(12) . ?
C11 C16 1.329(17) . ?
C11 C12 1.434(14) . ?
C11 S5 1.780(12) . ?
C12 C13 1.372(15) . ?
C12 S6 1.733(11) . ?
C13 C14 1.415(17) . ?
C13 H13 0.9500 . ?
C14 N3 1.348(15) . ?
C14 C15 1.436(14) . ?
C15 N1 1.362(15) . ?
C15 C16 1.403(14) . ?
C16 H16 0.9500 . ?
C17 N1 1.345(12) . ?
C17 N3 1.399(14) . ?
C17 C18 1.419(17) . ?
C18 N2 1.339(15) . ?
C18 C19 1.427(16) . ?
C19 C20 1.31(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.36(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.43(2) . ?
C21 H21 0.9500 . ?
C22 N2 1.330(17) . ?
C22 H22 0.9500 . ?
C23 N3 1.474(11) . ?
C23 C24 1.493(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.363(16) . ?
C24 C30 1.382(15) . ?
C25 C26 1.404(16) . ?
C25 H25 0.9500 . ?
C26 N6 1.299(15) . ?
C26 N5 1.421(15) . ?
C27 C28 1.29(2) . ?
C27 N5 1.326(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.42(2) . ?
C28 H28 0.9500 . ?
C29 N4 1.267(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.306(19) . ?
C30 H30 0.9500 . ?
C31 N6 1.354(18) . ?
C31 N7 1.421(15) . ?
C32 N7 1.35(2) . ?
C32 C33 1.44(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.35(4) . ?
C33 H33 0.9500 . ?
C34 N8 1.34(2) . ?
C34 H34 0.9500 . ?
C35 F3 1.30(2) . ?
C35 F3A 1.31(3) . ?
C35 F1A 1.32(3) . ?
C35 F1 1.34(2) . ?
C35 F2 1.35(2) . ?
C35 F2A 1.36(3) . ?
C35 C36 1.512(16) . ?
C36 O1 1.24(2) . ?
C36 C37 1.47(3) . ?
C37 C38 1.38(3) . ?
C37 H37 0.9500 . ?
C38 O2 1.20(2) . ?
C38 C39 1.46(3) . ?
C39 F4 1.25(2) . ?
C39 F6 1.257(19) . ?
C39 F5 1.51(2) . ?
C45 F13 1.21(3) . ?
C45 F14 1.32(3) . ?
C45 F15 1.39(4) . ?
C45 C46 1.49(4) . ?
C46 O5 1.27(3) . ?
C46 C47 1.38(3) . ?
C47 C48 1.44(4) . ?
C47 H47 0.9500 . ?
C48 O6 1.26(3) . ?
C48 C49 1.57(4) . ?
C49 F18 1.21(4) . ?
C49 F16 1.23(4) . ?
C49 F17 1.59(3) . ?
C50 F20 1.06(4) . ?
C50 F19 1.32(3) . ?
C50 F21 1.38(5) . ?
C50 C51 1.70(6) . ?
C51 C52 1.09(6) . ?
C51 O7 1.40(5) . ?
C52 C53 1.37(6) . ?
C52 H52 0.9500 . ?
C53 O8 1.29(5) . ?
C53 C54 1.30(6) . ?
C54 F24 1.14(4) . ?
C54 F23 1.42(5) . ?
C54 F22 1.54(4) . ?
N4 N5 1.351(14) . ?
N7 N8 1.44(2) . ?
O11 C61 1.35(3) . ?
O12 C63 1.25(3) . ?
C60 F31 1.32(3) . ?
C60 F32 1.33(3) . ?
C60 F33 1.40(3) . ?
C60 C61 1.41(3) . ?
C61 C62 1.34(4) . ?
C62 C63 1.47(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.44(4) . ?
C64 F36 1.14(3) . ?
C64 F35 1.18(3) . ?
C64 F34 1.47(3) . ?
F7A C40 1.29(2) . ?
F8A C40 1.34(2) . ?
F9A C40 1.30(2) . ?
O3 C41 1.220(17) . ?
O4 C43 1.210(18) . ?
C40 F8 1.258(18) . ?
C40 F9 1.295(18) . ?
C40 F7 1.338(19) . ?
C40 C41 1.567(16) . ?
C41 C42 1.37(2) . ?
C42 C43 1.37(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.47(2) . ?
C44 F10 1.220(17) . ?
C44 F12 1.299(17) . ?
C44 F11 1.32(2) . ?
O10 C58 1.19(2) . ?
O9 C56 1.16(2) . ?
C59 F29 1.233(19) . ?
C59 F30 1.308(19) . ?
C59 F28 1.318(19) . ?
C59 C58 1.58(2) . ?
C58 C57 1.35(2) . ?
C57 C56 1.34(3) . ?
C57 H57 0.9500 . ?
C56 C55 1.45(3) . ?
C55 F25 1.253(18) . ?
C55 F27 1.269(19) . ?
C55 F26 1.346(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 0.150 0.062 0.433 378 84 ' '
2 0.850 -0.062 0.567 378 81 ' '
3 0.709 0.106 0.738 6 2 ' '
4 0.650 0.438 -0.067 378 83 ' '
5 0.350 0.562 0.067 378 81 ' '
6 0.209 0.394 0.238 6 2 ' '
7 0.791 0.606 0.762 7 2 ' '
8 0.291 0.893 0.262 6 1 ' '
