#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106925.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_4106925
loop_
_publ_author_name
'Jean-François Lemonnier'
'Laure Guénée'
'César Beuchat'
'Tomasz A. Wesolowski'
'Prasun Mukherjee'
'David H. Waldeck'
'Kristy A. Gogick'
'Stéphane Petoud'
'Claude Piguet'
_publ_contact_author_address
;Department of inorganic, analytic and applied chemistry 
University of Geneva, Sciences II 
30 quai Ernest-Ansermet 
CH-1211 Genève 4 
;
_publ_contact_author_email       claude.Piguet@unige.ch
_publ_contact_author_fax         '+41 (0)22 379 68 30 '
_publ_contact_author_name        'Claude Piguet'
_publ_contact_author_phone       '+41 (0)22 379 60 34'
_publ_section_title
;
 Optimizing Sensitization Processes in Dinuclear Luminescent Lanthanide
 Oligomers: Selection of Rigid Aromatic Spacers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16219
_journal_page_last               16234
_journal_paper_doi               10.1021/ja206806t
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C82 H50 F36 N10 O12 Y2'
_chemical_formula_sum            'C82 H50 F36 N10 O12 Y2'
_chemical_formula_weight         2229.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.094(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.076(3)
_cell_length_b                   15.3146(9)
_cell_length_c                   23.392(2)
_cell_measurement_reflns_used    17160
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.305
_cell_measurement_theta_min      1.495
_cell_volume                     10696.3(16)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'diamond 3 (Crystal Impact)'
_computing_publication_material  Shelxl_ACTA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38008
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.8585
_exptl_absorpt_correction_T_min  0.7591
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       prism
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12820
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                6761
_reflns_number_total             12820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206806t_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        10696.5(15)
_cod_original_sg_symbol_Hall     '-C 2YC'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4106925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.632156(17) 0.19947(4) 0.58945(2) 0.04928(16) Uani 1 1 d . A .
N1 N 0.68524(16) 0.2797(3) 0.5461(2) 0.0580(12) Uani 1 1 d . . .
N2 N 0.70921(16) 0.3294(3) 0.4700(2) 0.0636(13) Uani 1 1 d . . .
N3 N 0.63351(14) 0.1547(3) 0.48418(18) 0.0511(10) Uani 1 1 d . . .
N4 N 0.58071(14) 0.0770(3) 0.54548(17) 0.0507(10) Uani 1 1 d . . .
N5 N 0.56467(15) -0.0384(4) 0.4853(2) 0.0614(13) Uani 1 1 d . . .
C1 C 0.7165(2) 0.3461(4) 0.5667(3) 0.0646(15) Uani 1 1 d . . .
C2 C 0.7332(2) 0.3827(5) 0.6236(3) 0.0770(18) Uani 1 1 d . . .
H2 H 0.7235 0.3622 0.6562 0.092 Uiso 1 1 calc R . .
C3 C 0.7642(2) 0.4489(5) 0.6308(4) 0.087(2) Uani 1 1 d . . .
H3 H 0.7763 0.4738 0.6691 0.104 Uiso 1 1 calc R . .
C4 C 0.7778(3) 0.4797(6) 0.5832(4) 0.095(2) Uani 1 1 d . . .
H4 H 0.7989 0.5261 0.5898 0.114 Uiso 1 1 calc R . .
C5 C 0.7622(2) 0.4462(5) 0.5269(4) 0.085(2) Uani 1 1 d . . .
H5 H 0.7718 0.4682 0.4945 0.102 Uiso 1 1 calc R . .
C6 C 0.7313(2) 0.3774(4) 0.5201(3) 0.0653(16) Uani 1 1 d . . .
C7 C 0.68190(19) 0.2740(4) 0.4885(3) 0.0568(14) Uani 1 1 d . . .
C8 C 0.7149(2) 0.3473(5) 0.4106(3) 0.0784(19) Uani 1 1 d . . .
H8A H 0.7118 0.2921 0.3877 0.094 Uiso 1 1 calc R . .
H8B H 0.7454 0.3705 0.4149 0.094 Uiso 1 1 calc R . .
C9 C 0.6801(3) 0.4135(6) 0.3763(4) 0.109(3) Uani 1 1 d . . .
H9A H 0.6861 0.4277 0.3384 0.164 Uiso 1 1 calc R . .
H9B H 0.6818 0.4668 0.4001 0.164 Uiso 1 1 calc R . .
H9C H 0.6500 0.3883 0.3686 0.164 Uiso 1 1 calc R . .
C10 C 0.6520(2) 0.2073(4) 0.4521(2) 0.0640(15) Uani 1 1 d . . .
C11 C 0.6421(2) 0.1988(6) 0.3906(3) 0.0814(19) Uani 1 1 d . . .
H11 H 0.6547 0.2377 0.3680 0.098 Uiso 1 1 calc R . .
C12 C 0.6138(2) 0.1334(6) 0.3632(3) 0.090(2) Uani 1 1 d . . .
H12 H 0.6064 0.1277 0.3212 0.108 Uiso 1 1 calc R . .
C13 C 0.5958(2) 0.0758(5) 0.3954(3) 0.0764(19) Uani 1 1 d . . .
H13 H 0.5772 0.0287 0.3768 0.092 Uiso 1 1 calc R . .
C14 C 0.60618(18) 0.0902(4) 0.4569(2) 0.0575(14) Uani 1 1 d . . .
C15 C 0.58427(17) 0.0408(4) 0.4953(2) 0.0558(14) Uani 1 1 d . . .
C16 C 0.54830(17) -0.0568(4) 0.5337(2) 0.0562(14) Uani 1 1 d . . .
C17 C 0.5256(2) -0.1273(4) 0.5471(3) 0.0660(16) Uani 1 1 d . . .
H17 H 0.5187 -0.1766 0.5216 0.079 Uiso 1 1 calc R . .
C18 C 0.51335(19) -0.1233(4) 0.5995(3) 0.0639(15) Uani 1 1 d . . .
H18 H 0.4970 -0.1705 0.6097 0.077 Uiso 1 1 calc R . .
C19 C 0.52445(17) -0.0505(4) 0.6386(2) 0.0558(13) Uani 1 1 d . . .
C20 C 0.54639(16) 0.0193(4) 0.6237(2) 0.0483(12) Uani 1 1 d . . .
H20 H 0.5534 0.0686 0.6493 0.058 Uiso 1 1 calc R . .
C21 C 0.55844(16) 0.0174(4) 0.5701(2) 0.0523(13) Uani 1 1 d . . .
C22 C 0.5677(2) -0.1072(5) 0.4421(3) 0.0772(19) Uani 1 1 d . . .
H22A H 0.5592 -0.0823 0.4015 0.093 Uiso 1 1 calc R . .
H22B H 0.5464 -0.1546 0.4434 0.093 Uiso 1 1 calc R . .
C23 C 0.6144(3) -0.1446(6) 0.4555(3) 0.095(2) Uani 1 1 d . . .
H23A H 0.6145 -0.1945 0.4293 0.142 Uiso 1 1 calc R . .
H23B H 0.6241 -0.1638 0.4971 0.142 Uiso 1 1 calc R . .
H23C H 0.6350 -0.0997 0.4489 0.142 Uiso 1 1 calc R . .
C24 C 0.51195(17) -0.0520(4) 0.6959(3) 0.0551(13) Uani 1 1 d . . .
C25 C 0.50578(18) 0.0253(4) 0.7232(2) 0.0530(13) Uani 1 1 d . . .
H25 H 0.5095 0.0793 0.7052 0.064 Uiso 1 1 calc R . .
C26 C 0.50575(18) -0.1293(4) 0.7240(3) 0.0567(13) Uani 1 1 d . . .
H26 H 0.5097 -0.1836 0.7063 0.068 Uiso 1 1 calc R . .
C11H C 0.5321(2) 0.2882(5) 0.5934(3) 0.081(2) Uani 1 1 d . . .
C2H C 0.6307(3) 0.2774(8) 0.7404(4) 0.116(3) Uani 1 1 d . . .
H2H H 0.6294 0.2972 0.7784 0.139 Uiso 1 1 calc R . .
C4H C 0.6287(3) 0.1325(6) 0.7829(4) 0.094(2) Uiso 1 1 d . . .
C5H C 0.6333(4) 0.4431(7) 0.7112(5) 0.118(3) Uiso 1 1 d D . .
F4HA F 0.6070(3) 0.4861(7) 0.6709(4) 0.1477(18) Uiso 0.724(6) 1 d PD A 1
F5HA F 0.6739(3) 0.4703(7) 0.7168(5) 0.1477(18) Uiso 0.724(6) 1 d PD A 1
F6HA F 0.6254(3) 0.4481(6) 0.7670(4) 0.1477(18) Uiso 0.724(6) 1 d PD A 1
F4HB F 0.5958(6) 0.4663(17) 0.7019(12) 0.1477(18) Uiso 0.276(6) 1 d PD A 2
F5HB F 0.6480(8) 0.4955(15) 0.6719(9) 0.1477(18) Uiso 0.276(6) 1 d PD A 2
F6HB F 0.6713(7) 0.4439(16) 0.7598(10) 0.1477(18) Uiso 0.276(6) 1 d PD A 2
C3H C 0.6347(3) 0.3377(6) 0.6987(4) 0.100(2) Uani 1 1 d . A .
C13H C 0.5566(3) 0.3394(5) 0.5071(3) 0.083(2) Uani 1 1 d . C .
C6H C 0.7282(2) 0.1512(6) 0.6976(3) 0.077(2) Uani 1 1 d . A .
C7H C 0.7261(2) 0.0611(5) 0.6904(3) 0.0735(18) Uani 1 1 d . . .
H7H H 0.7431 0.0235 0.7206 0.088 Uiso 1 1 calc R . .
C9H C 0.7623(3) 0.1909(7) 0.7522(4) 0.101(2) Uiso 1 1 d D . .
F7HA F 0.7467(4) 0.2644(9) 0.7700(6) 0.1225(15) Uiso 0.460(9) 1 d PD B 1
F8HA F 0.7727(5) 0.1379(8) 0.7981(5) 0.1225(15) Uiso 0.460(9) 1 d PD B 1
F9HA F 0.7977(4) 0.2153(10) 0.7343(6) 0.1225(15) Uiso 0.460(9) 1 d PD B 1
F7HB F 0.7422(3) 0.2204(9) 0.7911(5) 0.1225(15) Uiso 0.540(9) 1 d PD B 2
F8HB F 0.7918(4) 0.1292(7) 0.7811(5) 0.1225(15) Uiso 0.540(9) 1 d PD B 2
F9HB F 0.7855(4) 0.2548(8) 0.7374(5) 0.1225(15) Uiso 0.540(9) 1 d PD B 2
C8H C 0.6984(2) 0.0274(4) 0.6378(3) 0.0650(15) Uani 1 1 d . C .
C10H C 0.7005(3) -0.0727(7) 0.6264(4) 0.107(3) Uiso 1 1 d D . .
F10A F 0.6653(4) -0.1097(10) 0.6313(7) 0.1389(17) Uiso 0.469(9) 1 d PD C 1
F11A F 0.7415(4) -0.1049(9) 0.6585(6) 0.1389(17) Uiso 0.469(9) 1 d PD C 1
F12A F 0.7017(5) -0.0907(10) 0.5690(5) 0.1389(17) Uiso 0.469(9) 1 d PD C 1
F10B F 0.6596(3) -0.1045(9) 0.6014(6) 0.1389(17) Uiso 0.531(9) 1 d PD C 2
F11B F 0.7182(5) -0.1150(8) 0.6787(5) 0.1389(17) Uiso 0.531(9) 1 d PD C 2
F12B F 0.7240(4) -0.0855(9) 0.5885(6) 0.1389(17) Uiso 0.531(9) 1 d PD C 2
C14H C 0.5019(2) 0.3056(6) 0.6366(3) 0.0811(18) Uiso 1 1 d . . .
C1H C 0.6283(3) 0.1845(6) 0.7282(3) 0.091(2) Uani 1 1 d . . .
C12H C 0.5253(3) 0.3419(6) 0.5421(4) 0.095(2) Uani 1 1 d . . .
H12H H 0.5001 0.3796 0.5310 0.114 Uiso 1 1 calc R . .
C15H C 0.5424(3) 0.3863(6) 0.4488(4) 0.092(2) Uiso 1 1 d D . .
F16A F 0.5339(5) 0.4706(8) 0.4533(6) 0.1163(13) Uiso 0.386(6) 1 d PD D 1
F17A F 0.5089(4) 0.3460(9) 0.4141(6) 0.1163(13) Uiso 0.386(6) 1 d PD D 1
F18A F 0.5722(4) 0.3865(11) 0.4176(6) 0.1163(13) Uiso 0.386(6) 1 d PD D 1
F16B F 0.5087(3) 0.4422(6) 0.4418(4) 0.1163(13) Uiso 0.614(6) 1 d PD D 2
F17B F 0.5361(3) 0.3354(6) 0.4031(4) 0.1163(13) Uiso 0.614(6) 1 d PD D 2
F18B F 0.5764(3) 0.4349(6) 0.4418(4) 0.1163(13) Uiso 0.614(6) 1 d PD D 2
O1H O 0.62877(12) 0.1467(3) 0.68199(16) 0.0622(10) Uani 1 1 d . . .
O5H O 0.55912(13) 0.2305(3) 0.60943(18) 0.0608(10) Uani 1 1 d . . .
O4H O 0.67215(12) 0.0658(3) 0.59675(17) 0.0595(10) Uani 1 1 d . . .
O6H O 0.58792(14) 0.2911(3) 0.51541(18) 0.0697(11) Uani 1 1 d . . .
O2H O 0.63600(15) 0.3284(3) 0.6432(2) 0.0745(12) Uani 1 1 d . . .
O3H O 0.70526(14) 0.2072(3) 0.66346(18) 0.0704(11) Uani 1 1 d . . .
F1H F 0.6241(3) 0.0460(5) 0.7695(2) 0.162(3) Uani 1 1 d . . .
F2H F 0.5970(2) 0.1453(6) 0.8059(3) 0.181(3) Uani 1 1 d . . .
F3H F 0.6653(2) 0.1354(7) 0.8210(3) 0.220(5) Uani 1 1 d . . .
F13H F 0.4634(2) 0.3336(6) 0.6044(3) 0.179(3) Uani 1 1 d . . .
F14H F 0.5182(2) 0.3659(4) 0.6738(3) 0.162(3) Uani 1 1 d . . .
F15H F 0.4903(2) 0.2383(4) 0.6595(3) 0.136(2) 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'
N N 0.0061 0.0033 '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'
Y Y -2.7962 3.5667 '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
O2H Y1 O1H 78.58(16) . .
O2H Y1 O6H 79.85(16) . .
O1H Y1 O6H 136.04(14) . .
O2H Y1 O4H 138.15(16) . .
O1H Y1 O4H 78.03(14) . .
O6H Y1 O4H 138.91(14) . .
O2H Y1 O3H 71.22(16) . .
O1H Y1 O3H 68.50(14) . .
O6H Y1 O3H 136.88(16) . .
O4H Y1 O3H 68.07(14) . .
O2H Y1 O5H 69.45(14) . .
O1H Y1 O5H 67.34(13) . .
O6H Y1 O5H 69.33(14) . .
O4H Y1 O5H 129.60(13) . .
O3H Y1 O5H 125.05(13) . .
O2H Y1 N1 81.98(15) . .
O1H Y1 N1 138.82(15) . .
O6H Y1 N1 73.96(15) . .
O4H Y1 N1 93.56(14) . .
O3H Y1 N1 70.97(15) . .
O5H Y1 N1 136.49(15) . .
O2H Y1 N4 142.40(14) . .
O1H Y1 N4 86.20(14) . .
O6H Y1 N4 88.15(16) . .
O4H Y1 N4 69.18(14) . .
O3H Y1 N4 133.74(15) . .
O5H Y1 N4 72.96(14) . .
N1 Y1 N4 128.70(14) . .
O2H Y1 N3 137.16(16) . .
O1H Y1 N3 144.25(15) . .
O6H Y1 N3 67.36(14) . .
O4H Y1 N3 72.02(14) . .
O3H Y1 N3 115.62(13) . .
O5H Y1 N3 119.32(13) . .
N1 Y1 N3 63.39(15) . .
N4 Y1 N3 65.33(14) . .
C7 N1 C1 104.5(5) . .
C7 N1 Y1 120.5(4) . .
C1 N1 Y1 134.1(4) . .
C7 N2 C6 105.5(5) . .
C7 N2 C8 132.0(6) . .
C6 N2 C8 122.4(6) . .
C10 N3 C14 119.4(5) . .
C10 N3 Y1 120.1(4) . .
C14 N3 Y1 118.4(3) . .
C15 N4 C21 105.7(5) . .
C15 N4 Y1 118.5(4) . .
C21 N4 Y1 132.1(3) . .
C15 N5 C16 106.9(4) . .
C15 N5 C22 130.3(5) . .
C16 N5 C22 121.2(5) . .
C6 C1 N1 109.4(6) . .
C6 C1 C2 119.5(6) . .
N1 C1 C2 131.1(6) . .
C3 C2 C1 118.3(7) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 120.8(8) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 122.9(8) . .
C5 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
C4 C5 C6 115.9(7) . .
C4 C5 H5 122.1 . .
C6 C5 H5 122.1 . .
C1 C6 N2 106.7(5) . .
C1 C6 C5 122.5(7) . .
N2 C6 C5 130.8(6) . .
N1 C7 N2 113.9(5) . .
N1 C7 C10 119.4(5) . .
N2 C7 C10 126.6(5) . .
N2 C8 C9 111.3(6) . .
N2 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N2 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 C11 121.2(6) . .
N3 C10 C7 113.1(5) . .
C11 C10 C7 125.7(6) . .
C12 C11 C10 118.8(7) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C13 121.3(6) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C12 C13 C14 116.6(7) . .
C12 C13 H13 121.7 . .
C14 C13 H13 121.7 . .
N3 C14 C13 122.6(6) . .
N3 C14 C15 115.1(4) . .
C13 C14 C15 122.0(6) . .
N4 C15 N5 112.6(5) . .
N4 C15 C14 119.3(5) . .
N5 C15 C14 128.1(5) . .
C17 C16 N5 132.2(5) . .
C17 C16 C21 122.8(5) . .
N5 C16 C21 105.0(5) . .
C16 C17 C18 116.9(5) . .
C16 C17 H17 121.5 . .
C18 C17 H17 121.5 . .
C17 C18 C19 121.9(6) . .
C17 C18 H18 119.1 . .
C19 C18 H18 119.1 . .
C20 C19 C18 119.9(5) . .
C20 C19 C24 120.9(5) . .
C18 C19 C24 119.2(5) . .
C19 C20 C21 119.2(5) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
N4 C21 C16 109.9(5) . .
N4 C21 C20 130.9(5) . .
C16 C21 C20 119.2(5) . .
N5 C22 C23 111.6(6) . .
N5 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
N5 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 108.0 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C26 117.0(5) . .
C25 C24 C19 120.3(5) . .
C26 C24 C19 122.7(5) . .
C24 C25 C25 121.2(3) . 2_656
C24 C25 H25 119.4 . .
C25 C25 H25 119.4 2_656 .
C26 C26 C24 121.8(3) 2_656 .
C26 C26 H26 119.1 2_656 .
C24 C26 H26 119.1 . .
O5H C11H C12H 128.0(7) . .
O5H C11H C14H 114.2(7) . .
C12H C11H C14H 117.7(7) . .
C3H C2H C1H 121.9(8) . .
C3H C2H H2H 119.0 . .
C1H C2H H2H 119.0 . .
F3H C4H F2H 111.0(9) . .
F3H C4H F1H 102.7(9) . .
F2H C4H F1H 101.8(9) . .
F3H C4H C1H 112.4(8) . .
F2H C4H C1H 117.2(8) . .
F1H C4H C1H 110.2(8) . .
F4HB C5H F4HA 45.3(12) . .
F4HB C5H F5HA 143.4(18) . .
F4HA C5H F5HA 108.6(11) . .
F4HB C5H F5HB 101.2(17) . .
F4HA C5H F5HB 57.5(11) . .
F5HA C5H F5HB 52.6(10) . .
F4HB C5H F6HB 135.9(19) . .
F4HA C5H F6HB 146.9(15) . .
F5HA C5H F6HB 48.3(10) . .
F5HB C5H F6HB 99.9(14) . .
F4HB C5H F6HA 74.6(15) . .
F4HA C5H F6HA 115.4(10) . .
F5HA C5H F6HA 107.8(9) . .
F5HB C5H F6HA 139.7(14) . .
F6HB C5H F6HA 64.3(12) . .
F4HB C5H C3H 109.8(16) . .
F4HA C5H C3H 115.3(9) . .
F5HA C5H C3H 104.9(9) . .
F5HB C5H C3H 114.7(13) . .
F6HB C5H C3H 95.5(12) . .
F6HA C5H C3H 104.0(9) . .
O2H C3H C2H 131.4(9) . .
O2H C3H C5H 107.0(8) . .
C2H C3H C5H 121.3(9) . .
O6H C13H C12H 125.1(7) . .
O6H C13H C15H 117.9(7) . .
C12H C13H C15H 115.6(7) . .
O3H C6H C7H 127.2(6) . .
O3H C6H C9H 113.4(8) . .
C7H C6H C9H 119.4(7) . .
C6H C7H C8H 118.1(6) . .
C6H C7H H7H 120.9 . .
C8H C7H H7H 120.9 . .
F8HA C9H F9HB 130.3(10) . .
F8HA C9H F7HB 72.6(9) . .
F9HB C9H F7HB 109.0(10) . .
F8HA C9H F9HA 113.2(10) . .
F9HB C9H F9HA 31.9(7) . .
F7HB C9H F9HA 135.3(11) . .
F8HA C9H F7HA 107.0(11) . .
F9HB C9H F7HA 74.3(9) . .
F7HB C9H F7HA 38.2(6) . .
F9HA C9H F7HA 105.4(11) . .
F8HA C9H F8HB 35.4(6) . .
F9HB C9H F8HB 107.8(9) . .
F7HB C9H F8HB 106.1(10) . .
F9HA C9H F8HB 81.4(9) . .
F7HA C9H F8HB 133.1(10) . .
F8HA C9H C6H 112.9(9) . .
F9HB C9H C6H 112.2(9) . .
F7HB C9H C6H 110.9(8) . .
F9HA C9H C6H 106.9(9) . .
F7HA C9H C6H 111.3(9) . .
F8HB C9H C6H 110.6(9) . .
O4H C8H C7H 129.1(6) . .
O4H C8H C10H 112.9(6) . .
C7H C8H C10H 118.0(6) . .
F10A C10H F12B 130.7(13) . .
F10A C10H F10B 30.0(8) . .
F12B C10H F10B 106.9(10) . .
F10A C10H F11B 81.2(11) . .
F12B C10H F11B 112.1(11) . .
F10B C10H F11B 108.5(11) . .
F10A C10H F11A 118.8(12) . .
F12B C10H F11A 73.2(9) . .
F10B C10H F11A 137.0(12) . .
F11B C10H F11A 42.0(7) . .
F10A C10H F12A 104.8(11) . .
F12B C10H F12A 30.9(7) . .
F10B C10H F12A 77.3(9) . .
F11B C10H F12A 131.8(11) . .
F11A C10H F12A 100.9(10) . .
F10A C10H C8H 110.2(10) . .
F12B C10H C8H 108.8(10) . .
F10B C10H C8H 110.6(9) . .
F11B C10H C8H 109.9(9) . .
F11A C10H C8H 109.6(9) . .
F12A C10H C8H 112.1(10) . .
F15H C14H F14H 114.1(7) . .
F15H C14H F13H 101.0(7) . .
F14H C14H F13H 106.6(8) . .
F15H C14H C11H 115.2(7) . .
F14H C14H C11H 111.3(7) . .
F13H C14H C11H 107.5(7) . .
O1H C1H C2H 128.6(7) . .
O1H C1H C4H 119.9(8) . .
C2H C1H C4H 111.4(8) . .
C11H C12H C13H 120.0(7) . .
C11H C12H H12H 120.0 . .
C13H C12H H12H 120.0 . .
F17A C15H F17B 43.7(7) . .
F17A C15H F16B 76.1(9) . .
F17B C15H F16B 110.6(8) . .
F17A C15H F16A 111.9(11) . .
F17B C15H F16A 131.5(10) . .
F16B C15H F16A 38.3(6) . .
F17A C15H F18A 102.6(11) . .
F17B C15H F18A 61.1(8) . .
F16B C15H F18A 125.2(10) . .
F16A C15H F18A 103.0(11) . .
F17A C15H F18B 135.8(11) . .
F17B C15H F18B 100.3(8) . .
F16B C15H F18B 104.3(8) . .
F16A C15H F18B 69.5(9) . .
F18A C15H F18B 40.3(7) . .
F17A C15H C13H 109.2(9) . .
F17B C15H C13H 113.8(8) . .
F16B C15H C13H 116.5(8) . .
F16A C15H C13H 114.2(9) . .
F18A C15H C13H 115.3(9) . .
F18B C15H C13H 109.6(7) . .
C1H O1H Y1 131.6(5) . .
C11H O5H Y1 132.4(4) . .
C8H O4H Y1 133.7(4) . .
C13H O6H Y1 140.6(4) . .
C3H O2H Y1 127.8(5) . .
C6H O3H Y1 132.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2H 2.325(4) .
Y1 O1H 2.340(4) .
Y1 O6H 2.353(4) .
Y1 O4H 2.377(4) .
Y1 O3H 2.448(4) .
Y1 O5H 2.487(4) .
Y1 N1 2.487(5) .
Y1 N4 2.493(5) .
Y1 N3 2.568(4) .
N1 C7 1.326(7) .
N1 C1 1.396(8) .
N2 C7 1.354(7) .
N2 C6 1.393(8) .
N2 C8 1.474(7) .
N3 C10 1.335(7) .
N3 C14 1.343(7) .
N4 C15 1.330(6) .
N4 C21 1.366(7) .
N5 C15 1.349(8) .
N5 C16 1.393(7) .
N5 C22 1.481(7) .
C1 C6 1.382(8) .
C1 C2 1.404(9) .
C2 C3 1.376(9) .
C2 H2 0.9500 .
C3 C4 1.379(11) .
C3 H3 0.9500 .
C4 C5 1.371(11) .
C4 H4 0.9500 .
C5 C6 1.407(10) .
C5 H5 0.9500 .
C7 C10 1.480(9) .
C8 C9 1.537(10) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.392(8) .
C11 C12 1.369(11) .
C11 H11 0.9500 .
C12 C13 1.375(10) .
C12 H12 0.9500 .
C13 C14 1.402(7) .
C13 H13 0.9500 .
C14 C15 1.478(8) .
C16 C17 1.372(9) .
C16 C21 1.404(8) .
C17 C18 1.382(8) .
C17 H17 0.9500 .
C18 C19 1.423(8) .
C18 H18 0.9500 .
C19 C20 1.364(8) .
C19 C24 1.494(8) .
C20 C21 1.404(7) .
C20 H20 0.9500 .
C22 C23 1.509(10) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.383(8) .
C24 C26 1.394(8) .
C25 C25 1.397(10) 2_656
C25 H25 0.9500 .
C26 C26 1.360(11) 2_656
C26 H26 0.9500 .
C11H O5H 1.205(8) .
C11H C12H 1.421(11) .
C11H C14H 1.583(10) .
C2H C3H 1.374(13) .
C2H C1H 1.449(13) .
C2H H2H 0.9500 .
C4H F3H 1.238(9) .
C4H F2H 1.263(10) .
C4H F1H 1.359(11) .
C4H C1H 1.505(11) .
C5H F4HB 1.177(16) .
C5H F4HA 1.249(11) .
C5H F5HA 1.303(12) .
C5H F5HB 1.390(17) .
C5H F6HB 1.395(17) .
C5H F6HA 1.396(12) .
C5H C3H 1.644(14) .
C3H O2H 1.316(10) .
C13H O6H 1.194(8) .
C13H C12H 1.435(11) .
C13H C15H 1.495(11) .
C6H O3H 1.252(8) .
C6H C7H 1.389(11) .
C6H C9H 1.541(11) .
C7H C8H 1.392(9) .
C7H H7H 0.9500 .
C9H F8HA 1.314(12) .
C9H F9HB 1.315(12) .
C9H F7HB 1.318(12) .
C9H F9HA 1.333(13) .
C9H F7HA 1.338(12) .
C9H F8HB 1.359(12) .
C8H O4H 1.223(7) .
C8H C10H 1.561(12) .
C10H F10A 1.266(13) .
C10H F12B 1.310(13) .
C10H F10B 1.337(12) .
C10H F11B 1.358(12) .
C10H F11A 1.377(13) .
C10H F12A 1.380(13) .
C14H F15H 1.260(9) .
C14H F14H 1.275(9) .
C14H F13H 1.296(9) .
C1H O1H 1.230(8) .
C12H H12H 0.9500 .
C15H F17A 1.286(12) .
C15H F17B 1.294(10) .
C15H F16B 1.328(10) .
C15H F16A 1.328(13) .
C15H F18A 1.329(13) .
C15H F18B 1.339(11) .
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 -0.002 0.034 0.243 2543 703 ' '
