#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106924.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_4106924
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 Yb2'
_chemical_formula_sum            'C82 H50 F36 N10 O12 Yb2'
_chemical_formula_weight         2397.40
_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                 106.151(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.108(5)
_cell_length_b                   15.439(3)
_cell_length_c                   23.333(3)
_cell_measurement_reflns_used    6225
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.535
_cell_measurement_theta_min      1.465
_cell_volume                     10764(3)
_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      200(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.878
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22056
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       prism
_exptl_crystal_F_000             4688
_platon_squeeze_details
;
;
_refine_diff_density_max         1.054
_refine_diff_density_min         -2.307
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         10330
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                4874
_reflns_number_total             10330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206806t_si_002_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-C 2YC'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4106924
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
Yb1 Yb 0.36743(2) 0.69701(3) 0.41144(2) 0.0603(2) Uani 1 1 d .
N1 N 0.3164(4) 0.7791(6) 0.4535(4) 0.064(3) Uani 1 1 d .
N2 N 0.2911(5) 0.8268(6) 0.5291(5) 0.076(3) Uani 1 1 d .
N3 N 0.3666(4) 0.6549(6) 0.5155(4) 0.067(3) Uani 1 1 d .
N4 N 0.4176(4) 0.5766(6) 0.4526(4) 0.067(3) Uani 1 1 d .
N5 N 0.4348(5) 0.4622(6) 0.5146(4) 0.076(3) Uani 1 1 d .
O1 O 0.3628(4) 0.8240(5) 0.3581(4) 0.084(3) Uani 1 1 d .
O2 O 0.3708(3) 0.6437(5) 0.3199(4) 0.072(2) Uani 1 1 d .
C1 C 0.2846(5) 0.8437(7) 0.4318(6) 0.072(4) Uani 1 1 d .
C2 C 0.2682(6) 0.8801(8) 0.3755(7) 0.083(4) Uani 1 1 d .
H2 H 0.2786 0.8605 0.3431 0.099 Uiso 1 1 calc R
C3 C 0.2362(7) 0.9457(9) 0.3670(8) 0.110(7) Uani 1 1 d .
H3 H 0.2231 0.9677 0.3280 0.133 Uiso 1 1 calc R
C4 C 0.2235(6) 0.9784(9) 0.4134(8) 0.094(5) Uani 1 1 d .
H4 H 0.2034 1.0262 0.4065 0.113 Uiso 1 1 calc R
C5 C 0.2385(6) 0.9451(8) 0.4716(8) 0.095(5) Uani 1 1 d .
H5 H 0.2287 0.9676 0.5037 0.113 Uiso 1 1 calc R
C6 C 0.2689(5) 0.8768(8) 0.4791(7) 0.074(4) Uani 1 1 d .
C7 C 0.3191(5) 0.7726(7) 0.5101(5) 0.066(4) Uani 1 1 d .
C8 C 0.2857(6) 0.8475(9) 0.5893(6) 0.084(4) Uani 1 1 d .
H8A H 0.2880 0.7937 0.6130 0.101 Uiso 1 1 calc R
H8B H 0.2558 0.8730 0.5849 0.101 Uiso 1 1 calc R
C9 C 0.3219(7) 0.9115(12) 0.6217(7) 0.124(7) Uani 1 1 d .
H9A H 0.3179 0.9252 0.6609 0.185 Uiso 1 1 calc R
H9B H 0.3195 0.9647 0.5981 0.185 Uiso 1 1 calc R
H9C H 0.3515 0.8855 0.6268 0.185 Uiso 1 1 calc R
C10 C 0.3484(5) 0.7077(7) 0.5472(5) 0.068(3) Uani 1 1 d .
C11 C 0.3573(7) 0.6978(11) 0.6097(6) 0.104(6) Uani 1 1 d .
H11 H 0.3444 0.7355 0.6325 0.124 Uiso 1 1 calc R
C12 C 0.3859(6) 0.6309(10) 0.6366(6) 0.094(5) Uani 1 1 d .
H12 H 0.3931 0.6236 0.6786 0.113 Uiso 1 1 calc R
C13 C 0.4027(6) 0.5788(10) 0.6054(5) 0.083(4) Uani 1 1 d .
H13 H 0.4206 0.5316 0.6247 0.099 Uiso 1 1 calc R
C14 C 0.3956(6) 0.5897(8) 0.5454(6) 0.085(5) Uani 1 1 d .
C15 C 0.4156(4) 0.5419(7) 0.5067(6) 0.062(3) Uani 1 1 d .
C16 C 0.4515(5) 0.4444(8) 0.4657(5) 0.069(3) Uani 1 1 d .
C17 C 0.4756(5) 0.3748(8) 0.4542(6) 0.079(4) Uani 1 1 d .
H17 H 0.4852 0.3287 0.4818 0.094 Uiso 1 1 calc R
C18 C 0.4845(5) 0.3772(7) 0.3996(6) 0.075(4) Uani 1 1 d .
H18 H 0.4979 0.3277 0.3874 0.090 Uiso 1 1 calc R
C19 C 0.4750(4) 0.4483(7) 0.3614(6) 0.064(3) Uani 1 1 d .
C20 C 0.4524(5) 0.5184(7) 0.3761(5) 0.062(3) Uani 1 1 d .
H20 H 0.4449 0.5666 0.3499 0.074 Uiso 1 1 calc R
C21 C 0.4413(5) 0.5177(7) 0.4281(5) 0.065(3) Uani 1 1 d .
C22 C 0.4339(6) 0.3960(8) 0.5602(6) 0.084(5) Uani 1 1 d .
H22A H 0.4424 0.4226 0.6005 0.101 Uiso 1 1 calc R
H22B H 0.4555 0.3492 0.5595 0.101 Uiso 1 1 calc R
C23 C 0.3857(7) 0.3586(10) 0.5459(7) 0.106(6) Uani 1 1 d .
H23A H 0.3844 0.3144 0.5755 0.160 Uiso 1 1 calc R
H23B H 0.3777 0.3325 0.5060 0.160 Uiso 1 1 calc R
H23C H 0.3646 0.4053 0.5471 0.160 Uiso 1 1 calc R
C24 C 0.4889(5) 0.4501(7) 0.3057(5) 0.067(4) Uani 1 1 d .
C25 C 0.4938(5) 0.5251(7) 0.2772(5) 0.068(3) Uani 1 1 d .
H25 H 0.4889 0.5789 0.2941 0.082 Uiso 1 1 calc R
C26 C 0.4948(6) 0.3717(7) 0.2752(5) 0.076(4) Uani 1 1 d .
H26 H 0.4910 0.3176 0.2926 0.091 Uiso 1 1 calc R
C1H C 0.3672(9) 0.8342(12) 0.3003(11) 0.140(9) Uani 1 1 d .
C2H C 0.3670(11) 0.7733(14) 0.2632(10) 0.145(10) Uani 1 1 d .
H2H H 0.3621 0.7901 0.2227 0.174 Uiso 1 1 calc .
C3H C 0.3737(7) 0.6794(10) 0.2760(7) 0.103(6) Uani 1 1 d .
C4H C 0.3778(10) 0.9351(16) 0.2880(14) 0.149(9) Uiso 1 1 d .
F1H F 0.3277(7) 0.9602(10) 0.2858(8) 0.198(6) Uiso 1 1 d .
F2H F 0.3916(6) 0.9747(10) 0.3260(8) 0.181(6) Uiso 1 1 d .
F3H F 0.3705(7) 0.9411(11) 0.2328(10) 0.223(8) Uiso 1 1 d .
C5H C 0.3685(8) 0.6216(11) 0.2191(9) 0.103(5) Uiso 1 1 d .
C6H C 0.2705(6) 0.6489(10) 0.3040(6) 0.080(4) Uani 1 1 d .
C7H C 0.2725(5) 0.5638(7) 0.3117(6) 0.075(4) Uani 1 1 d .
H7H H 0.2551 0.5266 0.2818 0.090 Uiso 1 1 calc .
C8H C 0.3004(6) 0.5296(8) 0.3640(6) 0.081(4) Uani 1 1 d .
C9H C 0.2358(8) 0.6859(13) 0.2495(10) 0.119(6) Uiso 1 1 d .
C10H C 0.2943(9) 0.4260(13) 0.3740(12) 0.128(7) Uiso 1 1 d .
C11H C 0.4653(8) 0.7865(11) 0.4031(7) 0.103(6) Uani 1 1 d .
C12H C 0.4701(8) 0.8441(13) 0.4558(10) 0.130(7) Uani 1 1 d .
H12H H 0.4941 0.8844 0.4662 0.157 Uiso 1 1 calc .
C13H C 0.4962(6) 0.8019(10) 0.3654(8) 0.091(4) Uiso 1 1 d .
C14H C 0.4396(7) 0.8397(10) 0.4902(7) 0.101(6) Uani 1 1 d D
C15H C 0.4609(7) 0.8811(11) 0.5501(8) 0.105(5) Uiso 1 1 d D
O3H O 0.2959(4) 0.7068(5) 0.3370(4) 0.083(3) Uani 1 1 d .
O4H O 0.3271(3) 0.5657(4) 0.4055(4) 0.071(2) Uani 1 1 d .
O5H O 0.4408(3) 0.7276(5) 0.3906(4) 0.072(3) Uani 1 1 d .
O6H O 0.4131(4) 0.7863(5) 0.4841(4) 0.083(3) Uani 1 1 d .
F4H F 0.4024(7) 0.6362(10) 0.1958(8) 0.192(6) Uiso 1 1 d .
F5H F 0.3731(5) 0.5385(8) 0.2331(6) 0.153(4) Uiso 1 1 d .
F6H F 0.3313(8) 0.6305(12) 0.1812(9) 0.227(8) Uiso 1 1 d .
F7H F 0.2560(7) 0.7395(11) 0.2207(8) 0.200(6) Uiso 1 1 d .
F8H F 0.2118(6) 0.7399(10) 0.2670(7) 0.181(5) Uiso 1 1 d .
F9H F 0.2170(6) 0.6329(9) 0.2116(7) 0.180(5) Uiso 1 1 d .
F10H F 0.2892(6) 0.4133(9) 0.4224(8) 0.176(5) Uiso 1 1 d .
F11H F 0.2736(7) 0.3901(10) 0.3303(8) 0.193(6) Uiso 1 1 d .
F12H F 0.3408(6) 0.3981(9) 0.3863(7) 0.175(5) Uiso 1 1 d .
F13H F 0.5104(5) 0.7391(8) 0.3382(6) 0.145(4) Uiso 1 1 d .
F14H F 0.4840(5) 0.8646(9) 0.3274(7) 0.167(5) Uiso 1 1 d .
F15H F 0.5329(8) 0.8287(12) 0.3979(9) 0.218(7) Uiso 1 1 d .
F16H F 0.4759(6) 0.9546(9) 0.5489(6) 0.173(5) Uiso 1 1 d .
F17H F 0.4685(6) 0.8398(10) 0.5960(8) 0.190(6) Uiso 1 1 d .
F18H F 0.4209(7) 0.9123(11) 0.5630(8) 0.218(7) Uiso 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'
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
O1 Yb1 O2 79.4(3) . .
O1 Yb1 O6H 79.8(3) . .
O2 Yb1 O6H 134.8(3) . .
O1 Yb1 O4H 138.1(4) . .
O2 Yb1 O4H 78.5(3) . .
O6H Yb1 O4H 138.9(3) . .
O1 Yb1 O3H 69.7(4) . .
O2 Yb1 O3H 68.2(3) . .
O6H Yb1 O3H 137.5(3) . .
O4H Yb1 O3H 69.2(3) . .
O1 Yb1 N1 80.0(3) . .
O2 Yb1 N1 139.1(4) . .
O6H Yb1 N1 74.5(4) . .
O4H Yb1 N1 94.3(3) . .
O3H Yb1 N1 71.6(3) . .
O1 Yb1 N4 142.7(4) . .
O2 Yb1 N4 84.5(3) . .
O6H Yb1 N4 88.3(4) . .
O4H Yb1 N4 69.0(4) . .
O3H Yb1 N4 133.6(3) . .
N1 Yb1 N4 130.7(3) . .
O1 Yb1 O5H 70.0(3) . .
O2 Yb1 O5H 67.1(3) . .
O6H Yb1 O5H 68.1(3) . .
O4H Yb1 O5H 130.2(3) . .
O3H Yb1 O5H 123.7(3) . .
N1 Yb1 O5H 135.2(3) . .
N4 Yb1 O5H 72.7(3) . .
O1 Yb1 N3 136.3(3) . .
O2 Yb1 N3 144.2(3) . .
O6H Yb1 N3 67.6(3) . .
O4H Yb1 N3 71.9(3) . .
O3H Yb1 N3 117.1(4) . .
N1 Yb1 N3 64.2(4) . .
N4 Yb1 N3 66.5(3) . .
O5H Yb1 N3 119.3(4) . .
C7 N1 C1 105.2(11) . .
C7 N1 Yb1 120.1(9) . .
C1 N1 Yb1 134.3(8) . .
C7 N2 C6 106.0(10) . .
C7 N2 C8 133.2(12) . .
C6 N2 C8 120.3(12) . .
C10 N3 C14 118.5(10) . .
C10 N3 Yb1 119.9(8) . .
C14 N3 Yb1 119.2(8) . .
C15 N4 C21 106.5(9) . .
C15 N4 Yb1 117.8(8) . .
C21 N4 Yb1 133.6(7) . .
C15 N5 C16 108.4(10) . .
C15 N5 C22 128.9(12) . .
C16 N5 C22 122.2(10) . .
C1H O1 Yb1 127.4(10) . .
C3H O2 Yb1 131.6(9) . .
C2 C1 N1 132.0(12) . .
C2 C1 C6 118.3(13) . .
N1 C1 C6 109.7(12) . .
C1 C2 C3 119.2(15) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 120.9(17) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 123.0(15) . .
C3 C4 H4 118.5 . .
C5 C4 H4 118.5 . .
C6 C5 C4 115.5(15) . .
C6 C5 H5 122.3 . .
C4 C5 H5 122.3 . .
C5 C6 N2 132.6(15) . .
C5 C6 C1 122.9(15) . .
N2 C6 C1 104.6(11) . .
N1 C7 N2 114.5(12) . .
N1 C7 C10 120.4(12) . .
N2 C7 C10 125.0(11) . .
N2 C8 C9 110.0(14) . .
N2 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
N2 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
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 121.1(13) . .
N3 C10 C7 112.4(10) . .
C11 C10 C7 126.5(13) . .
C12 C11 C10 117.5(15) . .
C12 C11 H11 121.2 . .
C10 C11 H11 121.2 . .
C13 C12 C11 121.1(13) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C14 121.8(14) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C13 C14 N3 119.9(13) . .
C13 C14 C15 127.3(14) . .
N3 C14 C15 112.8(10) . .
N5 C15 N4 110.2(11) . .
N5 C15 C14 129.2(11) . .
N4 C15 C14 120.6(10) . .
C17 C16 N5 130.9(11) . .
C17 C16 C21 123.0(13) . .
N5 C16 C21 106.0(11) . .
C16 C17 C18 114.9(11) . .
C16 C17 H17 122.6 . .
C18 C17 H17 122.6 . .
C17 C18 C19 123.4(12) . .
C17 C18 H18 118.3 . .
C19 C18 H18 118.3 . .
C20 C19 C18 119.3(13) . .
C20 C19 C24 119.7(10) . .
C18 C19 C24 121.0(11) . .
C21 C20 C19 119.4(11) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 N4 131.4(11) . .
C20 C21 C16 119.6(12) . .
N4 C21 C16 108.9(10) . .
N5 C22 C23 108.2(12) . .
N5 C22 H22A 110.1 . .
C23 C22 H22A 110.1 . .
N5 C22 H22B 110.1 . .
C23 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
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 115.0(11) . .
C25 C24 C19 123.0(10) . .
C26 C24 C19 121.8(9) . .
C24 C25 C25 122.0(7) . 2_655
C24 C25 H25 119.0 . .
C25 C25 H25 119.0 2_655 .
C26 C26 C24 122.9(6) 2_655 .
C26 C26 H26 118.5 2_655 .
C24 C26 H26 118.5 . .
C2H C1H O1 125.9(18) . .
C2H C1H C4H 123(3) . .
O1 C1H C4H 110.8(19) . .
C1H C2H C3H 127.5(19) . .
C1H C2H H2H 116.2 . .
C3H C2H H2H 116.2 . .
O2 C3H C2H 125.9(16) . .
O2 C3H C5H 116.8(13) . .
C2H C3H C5H 114.2(15) . .
F2H C4H F3H 137(3) . .
F2H C4H F1H 93(2) . .
F3H C4H F1H 93(2) . .
F2H C4H C1H 117(3) . .
F3H C4H C1H 105(2) . .
F1H C4H C1H 89.7(18) . .
F6H C5H F5H 107.3(18) . .
F6H C5H F4H 112(2) . .
F5H C5H F4H 102.8(17) . .
F6H C5H C3H 113.1(19) . .
F5H C5H C3H 111.3(16) . .
F4H C5H C3H 110.0(17) . .
O3H C6H C7H 127.3(13) . .
O3H C6H C9H 114.1(13) . .
C7H C6H C9H 118.6(15) . .
C6H C7H C8H 119.4(12) . .
C6H C7H H7H 120.3 . .
C8H C7H H7H 120.3 . .
O4H C8H C7H 130.0(11) . .
O4H C8H C10H 114.5(14) . .
C7H C8H C10H 115.4(13) . .
F9H C9H F8H 118(2) . .
F9H C9H F7H 104(2) . .
F8H C9H F7H 99.2(18) . .
F9H C9H C6H 115.7(17) . .
F8H C9H C6H 108.9(18) . .
F7H C9H C6H 109.1(19) . .
F11H C10H F10H 124(3) . .
F11H C10H F12H 108(2) . .
F10H C10H F12H 99(2) . .
F11H C10H C8H 113(2) . .
F10H C10H C8H 110.2(19) . .
F12H C10H C8H 99.8(17) . .
O5H C11H C12H 125.4(19) . .
O5H C11H C13H 117.2(16) . .
C12H C11H C13H 117.3(18) . .
C14H C12H C11H 120.9(18) . .
C14H C12H H12H 119.5 . .
C11H C12H H12H 119.5 . .
F15H C13H F14H 102.2(16) . .
F15H C13H F13H 99.5(18) . .
F14H C13H F13H 107.3(16) . .
F15H C13H C11H 108.9(18) . .
F14H C13H C11H 114.2(16) . .
F13H C13H C11H 122.1(15) . .
O6H C14H C12H 122.7(16) . .
O6H C14H C15H 122.3(17) . .
C12H C14H C15H 108.4(17) . .
F17H C15H F16H 121.6(18) . .
F17H C15H F18H 87.6(18) . .
F16H C15H F18H 92.9(16) . .
F17H C15H C14H 121.4(17) . .
F16H C15H C14H 116.1(17) . .
F18H C15H C14H 98.7(17) . .
C6H O3H Yb1 132.2(8) . .
C8H O4H Yb1 132.1(8) . .
C11H O5H Yb1 131.4(12) . .
C14H O6H Yb1 141.8(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1 2.304(8) .
Yb1 O2 2.319(8) .
Yb1 O6H 2.336(9) .
Yb1 O4H 2.367(7) .
Yb1 O3H 2.418(11) .
Yb1 N1 2.440(10) .
Yb1 N4 2.446(10) .
Yb1 O5H 2.509(10) .
Yb1 N3 2.519(10) .
N1 C7 1.304(14) .
N1 C1 1.397(17) .
N2 C7 1.368(17) .
N2 C6 1.410(17) .
N2 C8 1.494(16) .
N3 C10 1.331(16) .
N3 C14 1.401(18) .
N4 C15 1.388(14) .
N4 C21 1.389(16) .
N5 C15 1.357(15) .
N5 C16 1.406(17) .
N5 C22 1.482(14) .
O1 C1H 1.40(3) .
O2 C3H 1.189(17) .
C1 C2 1.389(18) .
C1 C6 1.421(19) .
C2 C3 1.40(2) .
C2 H2 0.9500 .
C3 C4 1.35(2) .
C3 H3 0.9500 .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 C6 1.39(2) .
C5 H5 0.9500 .
C7 C10 1.465(18) .
C8 C9 1.53(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.414(18) .
C11 C12 1.39(2) .
C11 H11 0.9500 .
C12 C13 1.29(2) .
C12 H12 0.9500 .
C13 C14 1.366(16) .
C13 H13 0.9500 .
C14 C15 1.436(18) .
C16 C17 1.377(18) .
C16 C21 1.413(15) .
C17 C18 1.378(19) .
C17 H17 0.9500 .
C18 C19 1.395(15) .
C18 H18 0.9500 .
C19 C20 1.385(17) .
C19 C24 1.477(18) .
C20 C21 1.353(16) .
C20 H20 0.9500 .
C22 C23 1.55(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.366(15) .
C24 C26 1.442(16) .
C25 C25 1.42(2) 2_655
C25 H25 0.9500 .
C26 C26 1.30(3) 2_655
C26 H26 0.9500 .
C1H C2H 1.28(3) .
C1H C4H 1.63(3) .
C2H C3H 1.48(2) .
C2H H2H 0.9500 .
C3H C5H 1.57(2) .
C4H F2H 1.06(3) .
C4H F3H 1.25(3) .
C4H F1H 1.59(3) .
C5H F6H 1.25(2) .
C5H F5H 1.322(18) .
C5H F4H 1.33(2) .
C6H O3H 1.295(17) .
C6H C7H 1.324(18) .
C6H C9H 1.53(2) .
C7H C8H 1.390(19) .
C7H H7H 0.9500 .
C8H O4H 1.221(15) .
C8H C10H 1.64(2) .
C9H F9H 1.23(2) .
C9H F8H 1.26(2) .
C9H F7H 1.33(3) .
C10H F11H 1.18(2) .
C10H F10H 1.20(2) .
C10H F12H 1.46(3) .
C11H O5H 1.17(2) .
C11H C12H 1.49(3) .
C11H C13H 1.49(3) .
C12H C14H 1.40(3) .
C12H H12H 0.9500 .
C13H F15H 1.25(2) .
C13H F14H 1.296(18) .
C13H F13H 1.302(19) .
C14H O6H 1.147(17) .
C14H C15H 1.512(15) .
C15H F17H 1.21(2) .
C15H F16H 1.230(19) .
C15H F18H 1.44(3) .
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 0.335 0.163 0.490 2984 929 ' '
