#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:59:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178968 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/97/4119785.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_4119785
loop_
_publ_author_name
'Dong-Xu Xue'
'Amy J. Cairns'
'Youssef Belmabkhout'
'Lukasz Wojtas'
'Yunling Liu'
'Mohamed H. Alkordi'
'Mohamed Eddaoudi'
_publ_section_title
;
 Tunable Rare-Earth fcu-MOFs: A Platform for Systematic Enhancement of CO2
 Adsorption Energetics and Uptake
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7660
_journal_page_last               7667
_journal_paper_doi               10.1021/ja401429x
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C84 H42 F6 N24 O26 Y6'
_chemical_formula_weight         2450.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.447(3)
_cell_length_b                   29.447(3)
_cell_length_c                   29.447(3)
_cell_measurement_temperature    100(2)
_cell_volume                     25534(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec Quazar Multilayer Mirror'
_diffrn_radiation_source         'Incoatec I\mS microfocus x-ray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0100
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20849
_diffrn_reflns_theta_full        65.64
_diffrn_reflns_theta_max         65.64
_diffrn_reflns_theta_min         6.01
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  0.6818
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.638
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1148
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0337
_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)+(0.0639P)²+110.1243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                1135
_reflns_number_total             1148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja401429x_si_006.cif
_cod_data_source_block           YFTZBP
_cod_original_cell_volume        25535(4)
_cod_database_code               4119785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
Y1 Y 0.5000 0.5000 0.407064(13) 0.0120(2) Uani 1 8 d S
O11 O 0.45754(5) 0.54246(5) 0.45754(5) 0.0014(5) Uani 1 6 d S
O12 O 0.5000 0.5000 0.32427(17) 0.076(2) Uani 1 8 d S
O1 O 0.5000 0.5715(3) 0.3747(3) 0.0280(14) Uani 0.50 2 d SPU
N1 N 0.5000 0.5828(3) 0.3857(2) 0.023(2) Uani 0.50 2 d SPDU
N2 N 0.5000 0.60222(18) 0.34479(17) 0.0361(13) Uani 0.50 2 d SPD
C1 C 0.5000 0.6124(3) 0.3876(3) 0.033(2) Uani 0.50 4 d SPU
C2 C 0.5000 0.64720(11) 0.35280(11) 0.0459(13) Uani 1 4 d SD
C3 C 0.5116(2) 0.6379(3) 0.3079(4) 0.058(4) Uani 0.25 1 d PDU
H3 H 0.5194 0.6084 0.3001 0.070 Uiso 0.13 1 d PR
C4 C 0.5117(2) 0.67138(18) 0.27393(18) 0.072(4) Uani 0.50 1 d PDU
H4A H 0.5194 0.6641 0.2443 0.086 Uiso 0.25 1 d PR
H4B H 0.5199(5) 0.6419(4) 0.2656(11) 0.086 Uiso 0.25 1 d PD
C5 C 0.5000 0.7152(3) 0.2848(3) 0.073(4) Uani 0.50 4 d SPDU
C6 C 0.5000 0.7500 0.2500 0.081(3) Uani 1 8 d SD
C7 C 0.5118(3) 0.7045(4) 0.2405(3) 0.073(5) Uani 0.25 1 d PDU
H7 H 0.5197(5) 0.6971(8) 0.2109(5) 0.088 Uiso 0.25 1 d PD
C8 C 0.5000 0.6819(2) 0.3181(2) 0.057(3) Uani 0.50 4 d SPD
F1 F 0.5239(5) 0.5954(5) 0.2934(6) 0.151(10) Uani 0.13 1 d PDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
O11 Y1 O11 65.54(6) . 100_655
O11 Y1 O11 99.90(11) . 2_665
O11 Y1 O11 65.54(6) 100_655 2_665
O11 Y1 O11 65.54(6) . 99_565
O11 Y1 O11 99.90(11) 100_655 99_565
O11 Y1 O11 65.54(6) 2_665 99_565
O11 Y1 O1 139.34(10) . 110
O11 Y1 O1 76.85(15) 100_655 110
O11 Y1 O1 76.85(15) 2_665 110
O11 Y1 O1 139.34(10) 99_565 110
O11 Y1 O1 76.85(15) . 109_665
O11 Y1 O1 139.34(10) 100_655 109_665
O11 Y1 O1 139.34(10) 2_665 109_665
O11 Y1 O1 76.85(15) 99_565 109_665
O1 Y1 O1 131.3(3) 110 109_665
O11 Y1 O1 139.34(10) . 2_665
O11 Y1 O1 139.34(10) 100_655 2_665
O11 Y1 O1 76.85(15) 2_665 2_665
O11 Y1 O1 76.85(15) 99_565 2_665
O1 Y1 O1 80.20(13) 110 2_665
O1 Y1 O1 80.20(13) 109_665 2_665
O11 Y1 O1 76.85(15) . .
O11 Y1 O1 76.85(15) 100_655 .
O11 Y1 O1 139.34(10) 2_665 .
O11 Y1 O1 139.34(10) 99_565 .
O1 Y1 O1 80.20(13) 110 .
O1 Y1 O1 80.20(13) 109_665 .
O1 Y1 O1 131.3(3) 2_665 .
O11 Y1 O12 130.05(6) . .
O11 Y1 O12 130.05(6) 100_655 .
O11 Y1 O12 130.05(6) 2_665 .
O11 Y1 O12 130.05(6) 99_565 .
O1 Y1 O12 65.63(17) 110 .
O1 Y1 O12 65.63(17) 109_665 .
O1 Y1 O12 65.63(17) 2_665 .
O1 Y1 O12 65.63(17) . .
O11 Y1 N1 68.69(11) . 109_665
O11 Y1 N1 133.22(9) 100_655 109_665
O11 Y1 N1 133.22(9) 2_665 109_665
O11 Y1 N1 68.69(11) 99_565 109_665
O1 Y1 N1 141.17(19) 110 109_665
O1 Y1 N1 84.09(6) 2_665 109_665
O1 Y1 N1 84.09(6) . 109_665
O12 Y1 N1 75.54(13) . 109_665
O11 Y1 N1 133.22(9) . 2_665
O11 Y1 N1 133.22(9) 100_655 2_665
O11 Y1 N1 68.69(11) 2_665 2_665
O11 Y1 N1 68.69(11) 99_565 2_665
O1 Y1 N1 84.09(6) 110 2_665
O1 Y1 N1 84.09(6) 109_665 2_665
O1 Y1 N1 141.17(19) . 2_665
O12 Y1 N1 75.54(13) . 2_665
N1 Y1 N1 86.43(6) 109_665 2_665
O11 Y1 N1 133.22(9) . 110
O11 Y1 N1 68.69(11) 100_655 110
O11 Y1 N1 68.69(11) 2_665 110
O11 Y1 N1 133.22(9) 99_565 110
O1 Y1 N1 141.17(19) 109_665 110
O1 Y1 N1 84.09(6) 2_665 110
O1 Y1 N1 84.09(6) . 110
O12 Y1 N1 75.54(13) . 110
N1 Y1 N1 151.1(3) 109_665 110
N1 Y1 N1 86.43(6) 2_665 110
Y1 O11 Y1 113.80(5) 105_666 .
Y1 O11 Y1 113.80(5) 105_666 5
Y1 O11 Y1 113.80(5) . 5
N2 O1 C1 61.7(5) . .
N2 O1 N1 89.1(7) . 19_666
N2 O1 Y1 160.2(5) . .
C1 O1 Y1 138.1(6) . .
N1 O1 Y1 110.8(6) 19_666 .
C1 N1 N2 68.1(8) . .
N1 N1 N2 109.6(3) 19_666 .
N2 N1 O1 109.7(8) . 114_566
C1 N1 Y1 162.0(8) . .
N1 N1 Y1 120.54(13) 19_666 .
N2 N1 Y1 129.9(4) . .
O1 N1 Y1 120.4(7) 114_566 .
O1 N2 C1 59.2(5) . .
O1 N2 C2 125.7(6) . .
C1 N2 C2 66.5(5) . .
N1 N2 C2 105.3(5) . .
O1 N2 C3 167.1(3) . 100_655
C1 N2 C3 121.7(7) . 100_655
N1 N2 C3 157.6(5) . 100_655
C2 N2 C3 57.0(5) . 100_655
O1 N2 C3 167.1(3) . .
C1 N2 C3 121.7(7) . .
N1 N2 C3 157.6(5) . .
C2 N2 C3 57.0(5) . .
O1 N2 F1 122.8(7) . 100_655
C1 N2 F1 154.6(5) . 100_655
N1 N2 F1 139.6(6) . 100_655
C2 N2 F1 106.0(6) . 100_655
C3 N2 F1 50.0(6) 100_655 100_655
C3 N2 F1 62.7(6) . 100_655
O1 N2 F1 122.8(7) . .
C1 N2 F1 154.6(5) . .
N1 N2 F1 139.6(6) . .
C2 N2 F1 106.0(6) . .
C3 N2 F1 62.7(6) 100_655 .
C3 N2 F1 50.0(6) . .
F1 N2 F1 49.5(10) 100_655 .
O1 N2 H3 136.5 . .
C1 N2 H3 148.8 . .
N1 N2 H3 151.2 . .
C2 N2 H3 92.0 . .
C3 N2 H3 50.5 100_655 .
F1 N2 H3 50.3 100_655 .
N1 C1 N1 97.1(15) 19_666 .
N1 C1 O1 111.1(10) 19_666 .
N1 C1 O1 111.1(10) . 114_566
O1 C1 O1 125.0(10) . 114_566
N1 C1 N2 73.0(5) 19_666 114_566
N1 C1 N2 170.2(11) . 114_566
O1 C1 N2 175.9(9) . 114_566
O1 C1 N2 59.1(5) 114_566 114_566
N1 C1 N2 170.2(11) 19_666 .
N1 C1 N2 73.0(5) . .
O1 C1 N2 59.1(5) . .
O1 C1 N2 175.9(9) 114_566 .
N2 C1 N2 116.8(9) 114_566 .
N1 C1 C2 131.4(7) 19_666 .
N1 C1 C2 131.4(7) . .
O1 C1 C2 117.5(5) . .
O1 C1 C2 117.5(5) 114_566 .
N2 C1 C2 58.4(5) 114_566 .
N2 C1 C2 58.4(5) . .
N2 C2 N2 110.2(5) 114_566 .
N2 C2 C3 165.7(3) 114_566 100_655
N2 C2 C3 68.9(4) . 100_655
N2 C2 C3 68.9(4) 114_566 114_566
N2 C2 C3 165.7(3) . 114_566
C3 C2 C3 115.8(9) 100_655 114_566
N2 C2 C3 68.9(4) 114_566 19_666
N2 C2 C3 165.7(3) . 19_666
C3 C2 C3 108.3(8) 100_655 19_666
N2 C2 C3 165.7(3) 114_566 .
N2 C2 C3 68.9(4) . .
C3 C2 C3 108.3(8) 114_566 .
C3 C2 C3 115.8(9) 19_666 .
N2 C2 C8 124.9(3) 114_566 .
N2 C2 C8 124.9(3) . .
C3 C2 C8 57.9(4) 100_655 .
C3 C2 C8 57.9(4) 114_566 .
C3 C2 C8 57.9(4) 19_666 .
C3 C2 C8 57.9(4) . .
N2 C2 C1 55.1(3) 114_566 .
N2 C2 C1 55.1(3) . .
C3 C2 C1 122.1(4) 100_655 .
C3 C2 C1 122.1(4) 114_566 .
C3 C2 C1 122.1(4) 19_666 .
C3 C2 C1 122.1(4) . .
C8 C2 C1 180.0(6) . .
C3 C3 F1 105.3(4) 100_655 .
C3 C3 C8 75.6(3) 100_655 .
F1 C3 C8 174.2(12) . .
C3 C3 C2 75.8(3) 100_655 .
F1 C3 C2 122.8(10) . .
C8 C3 C2 63.0(6) . .
C3 C3 C4 90.11(17) 100_655 .
F1 C3 C4 114.7(11) . .
C8 C3 C4 59.5(6) . .
C2 C3 C4 122.5(8) . .
C3 C3 N2 77.2(3) 100_655 .
F1 C3 N2 70.1(9) . .
C8 C3 N2 115.6(8) . .
C2 C3 N2 54.1(4) . .
C4 C3 N2 167.3(4) . .
C3 C3 C4 63.9(5) 100_655 100_655
F1 C3 C4 119.5(10) . 100_655
C8 C3 C4 55.5(5) . 100_655
C2 C3 C4 111.9(8) . 100_655
N2 C3 C4 141.1(7) . 100_655
C3 C3 F1 51.6(7) 100_655 100_655
F1 C3 F1 53.7(10) . 100_655
C8 C3 F1 126.9(9) . 100_655
C2 C3 F1 103.5(9) . 100_655
C4 C3 F1 110.0(7) . 100_655
N2 C3 F1 62.5(7) . 100_655
C4 C3 F1 91.9(8) 100_655 100_655
C3 C3 H3 104.3 100_655 .
C8 C3 H3 178.2 . .
C2 C3 H3 118.8 . .
C4 C3 H3 118.7 . .
N2 C3 H3 66.1 . .
C4 C3 H3 122.7 100_655 .
F1 C3 H3 52.8 100_655 .
C3 C3 H4B 100.9(4) 100_655 .
F1 C3 H4B 74.3(10) . .
C8 C3 H4B 99.9(9) . .
C2 C3 H4B 162.9(10) . .
N2 C3 H4B 142.2(10) . .
C4 C3 H4B 53.2(7) 100_655 .
F1 C3 H4B 86.5(9) 100_655 .
H3 C3 H4B 78.3 . .
C4 C4 C5 75.4(3) 100_655 .
C4 C4 C8 75.5(3) 100_655 .
C5 C4 C8 60.4(6) . .
C4 C4 C7 90.1(2) 100_655 .
C5 C4 C7 60.3(6) . .
C8 C4 C7 120.7(7) . .
C4 C4 C3 89.89(17) 100_655 .
C5 C4 C3 119.6(8) . .
C8 C4 C3 59.2(6) . .
C7 C4 C3 179.9(10) . .
C4 C4 C7 63.4(5) 100_655 100_655
C5 C4 C7 56.2(6) . 100_655
C8 C4 C7 110.1(7) . 100_655
C3 C4 C7 153.3(5) . 100_655
C4 C4 C3 63.9(5) 100_655 100_655
C5 C4 C3 109.4(7) . 100_655
C8 C4 C3 55.3(5) . 100_655
C7 C4 C3 154.0(5) . 100_655
C7 C4 C3 127.3(9) 100_655 100_655
C4 C4 H4A 104.2 100_655 .
C5 C4 H4A 119.8 . .
C8 C4 H4A 179.6 . .
C7 C4 H4A 59.6 . .
C3 C4 H4A 120.6 . .
C7 C4 H4A 69.9 100_655 .
C3 C4 H4A 124.4 100_655 .
C4 C4 H4B 104.8(6) 100_655 .
C5 C4 H4B 178(2) . .
C8 C4 H4B 121(2) . .
C7 C4 H4B 117.9(19) . .
C3 C4 H4B 62(2) . .
C7 C4 H4B 122.2(17) 100_655 .
C3 C4 H4B 72.2(19) 100_655 .
H4A C4 H4B 58.4 . .
C4 C5 C4 112.0(8) 100_655 19_666
C4 C5 C4 120.1(9) . 19_666
C4 C5 C4 120.1(9) 100_655 114_566
C4 C5 C4 112.0(8) . 114_566
C4 C5 C8 60.0(5) 100_655 .
C4 C5 C8 60.0(5) . .
C4 C5 C8 60.0(5) 19_666 .
C4 C5 C8 60.0(5) 114_566 .
C4 C5 C7 60.3(5) 100_655 100_655
C4 C5 C7 68.3(5) . 100_655
C4 C5 C7 150.9(6) 19_666 100_655
C4 C5 C7 179.7(10) 114_566 100_655
C8 C5 C7 120.3(6) . 100_655
C4 C5 C7 68.3(5) 100_655 .
C4 C5 C7 60.3(5) . .
C4 C5 C7 179.7(10) 19_666 .
C4 C5 C7 150.9(6) 114_566 .
C8 C5 C7 120.3(6) . .
C4 C5 C7 179.7(10) 100_655 114_566
C4 C5 C7 150.9(6) . 114_566
C4 C5 C7 68.3(5) 19_666 114_566
C4 C5 C7 60.3(5) 114_566 114_566
C8 C5 C7 120.3(6) . 114_566
C7 C5 C7 119.4(12) 100_655 114_566
C7 C5 C7 111.5(11) . 114_566
C4 C5 C7 150.9(6) 100_655 19_666
C4 C5 C7 179.7(10) . 19_666
C4 C5 C7 60.3(5) 19_666 19_666
C4 C5 C7 68.3(5) 114_566 19_666
C8 C5 C7 120.3(6) . 19_666
C7 C5 C7 111.5(11) 100_655 19_666
C7 C5 C7 119.4(12) . 19_666
C4 C5 C6 120.0(5) 100_655 .
C4 C5 C6 120.0(5) . .
C4 C5 C6 120.0(5) 19_666 .
C4 C5 C6 120.0(5) 114_566 .
C8 C5 C6 180.0(10) . .
C7 C5 C6 59.7(6) 100_655 .
C7 C5 C6 59.7(6) . .
C7 C5 C6 59.7(6) 114_566 .
C7 C5 C6 59.7(6) 19_666 .
C7 C6 C7 64.2(8) 139_554 .
C7 C6 C7 71.7(7) 42_654 .
C7 C6 C7 151.5(6) 139_554 114_566
C7 C6 C7 180.000(3) 42_654 114_566
C7 C6 C7 108.3(7) . 114_566
C7 C6 C7 71.7(7) 139_554 100_655
C7 C6 C7 64.2(8) 42_654 100_655
C7 C6 C7 115.8(8) 114_566 100_655
C7 C6 C7 108.3(7) 139_554 28_565
C7 C6 C7 115.8(8) 42_654 28_565
C7 C6 C7 151.5(6) . 28_565
C7 C6 C7 64.2(8) 114_566 28_565
C7 C6 C7 180.0(8) 100_655 28_565
C7 C6 C7 180.000(2) 139_554 19_666
C7 C6 C7 151.5(6) 42_654 19_666
C7 C6 C7 115.8(8) . 19_666
C7 C6 C7 108.3(7) 100_655 19_666
C7 C6 C7 71.7(7) 28_565 19_666
C7 C6 C7 115.8(8) 139_554 121_665
C7 C6 C7 108.3(7) 42_654 121_665
C7 C6 C7 180.0(8) . 121_665
C7 C6 C7 71.7(7) 114_566 121_665
C7 C6 C7 151.5(6) 100_655 121_665
C7 C6 C7 64.2(8) 19_666 121_665
C7 C6 C5 57.9(4) 139_554 121_665
C7 C6 C5 57.9(4) 42_654 121_665
C7 C6 C5 122.1(4) . 121_665
C7 C6 C5 122.1(4) 114_566 121_665
C7 C6 C5 122.1(4) 100_655 121_665
C7 C6 C5 57.9(4) 28_565 121_665
C7 C6 C5 122.1(4) 19_666 121_665
C7 C6 C5 57.9(4) 121_665 121_665
C7 C6 C5 122.1(4) 139_554 .
C7 C6 C5 122.1(4) 42_654 .
C7 C6 C5 57.9(4) . .
C7 C6 C5 57.9(4) 114_566 .
C7 C6 C5 57.9(4) 100_655 .
C7 C6 C5 122.1(4) 28_565 .
C7 C6 C5 57.9(4) 19_666 .
C7 C6 C5 122.1(4) 121_665 .
C5 C6 C5 180.0(9) 121_665 .
C7 C7 C4 89.9(2) 100_655 .
C7 C7 C5 75.5(3) 100_655 .
C7 C7 C6 75.8(3) 100_655 .
C4 C7 C6 121.8(8) . .
C5 C7 C6 62.4(6) . .
C7 C7 C7 90.000(3) 100_655 139_554
C4 C7 C7 179.7(6) . 139_554
C5 C7 C7 120.3(6) . 139_554
C6 C7 C7 57.9(4) . 139_554
C7 C7 C4 63.4(5) 100_655 100_655
C5 C7 C4 55.5(5) . 100_655
C6 C7 C4 111.2(7) . 100_655
C7 C7 C4 153.4(5) 139_554 100_655
C7 C7 C7 65.2(5) 100_655 42_654
C4 C7 C7 155.1(7) . 42_654
C5 C7 C7 110.6(6) . 42_654
C6 C7 C7 54.2(4) . 42_654
C4 C7 C7 128.6(9) 100_655 42_654
C7 C7 H4A 100.7 100_655 .
C5 C7 H4A 100.5 . .
C6 C7 H4A 162.9 . .
C7 C7 H4A 139.2 139_554 .
C4 C7 H4A 53.7 100_655 .
C7 C7 H4A 139.9 42_654 .
C7 C7 H7 104.5(6) 100_655 .
C4 C7 H7 120.2(19) . .
C5 C7 H7 179.7(18) . .
C6 C7 H7 118.0(18) . .
C7 C7 H7 60.1(17) 139_554 .
C4 C7 H7 124.2(16) 100_655 .
C7 C7 H7 69.6(16) 42_654 .
H4A C7 H7 79.2 . .
C3 C8 C3 118.2(11) . 19_666
C3 C8 C3 110.4(10) 100_655 19_666
C3 C8 C3 110.4(10) . 114_566
C3 C8 C3 118.2(11) 100_655 114_566
C3 C8 C4 69.2(5) . 100_655
C3 C8 C4 61.3(5) 100_655 100_655
C3 C8 C4 151.1(5) 19_666 100_655
C3 C8 C4 179.5(9) 114_566 100_655
C3 C8 C4 61.3(5) . .
C3 C8 C4 69.2(5) 100_655 .
C3 C8 C4 179.5(9) 19_666 .
C3 C8 C4 151.1(5) 114_566 .
C3 C8 C4 151.1(5) . 114_566
C3 C8 C4 179.5(9) 100_655 114_566
C3 C8 C4 69.2(5) 19_666 114_566
C3 C8 C4 61.3(5) 114_566 114_566
C4 C8 C4 119.2(8) 100_655 114_566
C4 C8 C4 111.2(7) . 114_566
C3 C8 C4 179.5(9) . 19_666
C3 C8 C4 151.1(5) 100_655 19_666
C3 C8 C4 61.3(5) 19_666 19_666
C3 C8 C4 69.2(5) 114_566 19_666
C4 C8 C4 111.2(7) 100_655 19_666
C4 C8 C4 119.2(8) . 19_666
C3 C8 C5 120.9(6) . .
C3 C8 C5 120.9(6) 100_655 .
C3 C8 C5 120.9(6) 19_666 .
C3 C8 C5 120.9(6) 114_566 .
C4 C8 C5 59.6(4) 100_655 .
C4 C8 C5 59.6(4) . .
C4 C8 C5 59.6(4) 114_566 .
C4 C8 C5 59.6(4) 19_666 .
C3 C8 C2 59.1(6) . .
C3 C8 C2 59.1(6) 100_655 .
C3 C8 C2 59.1(6) 19_666 .
C3 C8 C2 59.1(6) 114_566 .
C4 C8 C2 120.4(4) 100_655 .
C4 C8 C2 120.4(4) . .
C4 C8 C2 120.4(4) 114_566 .
C4 C8 C2 120.4(4) 19_666 .
C5 C8 C2 180.0(9) . .
C3 F1 F1 74.7(4) . 100_655
C3 F1 N2 60.0(8) . .
F1 F1 N2 65.2(5) 100_655 .
F1 F1 C3 51.6(7) 100_655 100_655
N2 F1 C3 54.8(6) . 100_655
F1 F1 H3 72.9 100_655 .
N2 F1 H3 51.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O11 2.3100(7) .
Y1 O11 2.3100(7) 100_655
Y1 O11 2.3100(7) 2_665
Y1 O11 2.3100(7) 99_565
Y1 O1 2.311(9) 110
Y1 O1 2.311(9) 109_665
Y1 O1 2.311(9) 2_665
Y1 O1 2.311(9) .
Y1 O12 2.438(5) .
Y1 N1 2.517(8) 109_665
Y1 N1 2.517(8) 2_665
Y1 N1 2.517(8) 110
O11 Y1 2.3100(7) 105_666
O11 Y1 2.3100(7) 5
O1 N2 1.262(11) .
O1 C1 1.264(8) .
O1 N1 1.777(8) 19_666
N1 C1 0.875(10) .
N1 N1 1.313(9) 19_666
N1 N2 1.335(8) .
N1 O1 1.777(8) 114_566
N2 C1 1.295(8) .
N2 C2 1.345(6) .
N2 C3 1.549(10) 100_655
N2 C3 1.549(10) .
N2 F1 1.682(18) 100_655
N2 F1 1.682(18) .
C1 N1 0.875(10) 19_666
C1 O1 1.264(8) 114_566
C1 N2 1.295(8) 114_566
C1 C2 1.448(11) .
C2 N2 1.345(6) 114_566
C2 C3 1.393(11) 100_655
C2 C3 1.393(11) 114_566
C2 C3 1.393(11) 19_666
C2 C3 1.393(11) .
C2 C8 1.447(10) .
C3 C3 0.686(14) 100_655
C3 F1 1.370(17) .
C3 C8 1.376(12) .
C3 C4 1.405(10) .
C3 C4 1.565(11) 100_655
C3 F1 1.686(17) 100_655
C3 H3 0.9254 .
C3 H4B 1.27(3) .
C4 C4 0.691(14) 100_655
C4 C5 1.374(8) .
C4 C8 1.380(8) .
C4 C7 1.385(10) .
C4 C7 1.548(11) 100_655
C4 C3 1.565(11) 100_655
C4 H4A 0.9254 .
C4 H4B 0.935(11) .
C5 C4 1.374(8) 100_655
C5 C4 1.374(8) 19_666
C5 C4 1.374(8) 114_566
C5 C8 1.385(15) .
C5 C7 1.385(12) 100_655
C5 C7 1.385(12) .
C5 C7 1.385(12) 114_566
C5 C7 1.385(12) 19_666
C5 C6 1.449(11) .
C6 C7 1.412(11) 139_554
C6 C7 1.412(11) 42_654
C6 C7 1.412(11) .
C6 C7 1.412(11) 114_566
C6 C7 1.412(11) 100_655
C6 C7 1.412(11) 28_565
C6 C7 1.412(11) 19_666
C6 C7 1.412(11) 121_665
C6 C5 1.449(11) 121_665
C7 C7 0.694(15) 100_655
C7 C7 1.501(19) 139_554
C7 C4 1.548(11) 100_655
C7 C7 1.653(19) 42_654
C7 H4A 1.2147 .
C7 H7 0.929(10) .
C8 C3 1.376(12) 100_655
C8 C3 1.376(12) 19_666
C8 C3 1.376(12) 114_566
C8 C4 1.380(8) 100_655
C8 C4 1.380(8) 114_566
C8 C4 1.380(8) 19_666
F1 F1 1.41(3) 100_655
F1 C3 1.686(17) 100_655
F1 H3 0.4512 .
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 -0.006 -0.003 16356 7671 ' '
