#------------------------------------------------------------------------------
#$Date: 2019-10-30 02:18:04 +0200 (Wed, 30 Oct 2019) $
#$Revision: 220510 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/36/4033653.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_4033653
loop_
_publ_author_name
'Van Raden, Jeff M.'
'Leonhardt, Erik J.'
'Zakharov, Lev N.'
'Pérez-Guardiola, A'
'Pérez-Jiménez, A J'
'Marshall, Checkers R.'
'Brozek, Carl K.'
'Sancho-García, J C'
'Jasti, Ramesh'
_publ_section_title
;
 Precision Nanotube Mimics via Self-Assembly of Programmed Carbon
 Nanohoops.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02340
_journal_year                    2019
_chemical_formula_sum            'C150 H88 F8 O4'
_chemical_formula_weight         2106.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.436(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1372(10)
_cell_length_b                   20.9252(9)
_cell_length_c                   19.7816(8)
_cell_measurement_reflns_used    6204
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.78
_cell_measurement_theta_min      2.81
_cell_volume                     9871.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39936
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.655
_diffrn_reflns_theta_max         66.655
_diffrn_reflns_theta_min         2.809
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       cut-strip
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
In the crystal structure there are one toluene molecule, C7H8,
disordered in a general position and four O2Et2 solvent 
molecules, O1C4H10, disordred over an inversion center. 
These molecules were treated by QUEEZE. 
;
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1764P)²+23.0531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2924
_refine_ls_wR_factor_ref         0.3079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6396
_reflns_number_total             8726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b02340_si_005.cif
_cod_data_source_block           cu_jastif85_0m_a_sqd
_cod_database_code               4033653
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.985
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
F1 F 0.33107(9) 0.27997(11) 0.55420(11) 0.0473(6) Uani 1 1 d . U
F2 F 0.26550(9) 0.37725(11) 0.52978(11) 0.0483(6) Uani 1 1 d . U
F3 F 0.20506(10) 0.32950(12) 0.28285(12) 0.0552(6) Uani 1 1 d . U
F4 F 0.27054(10) 0.22966(11) 0.30862(12) 0.0547(6) Uani 1 1 d . U
C1 C 0.30737(15) 0.25124(19) 0.4328(2) 0.0424(9) Uani 1 1 d . U
C2 C 0.29944(15) 0.28960(18) 0.48585(19) 0.0375(8) Uani 1 1 d . U
C3 C 0.26435(15) 0.34172(18) 0.47251(19) 0.0380(8) Uani 1 1 d . U
C4 C 0.23267(15) 0.36167(19) 0.4049(2) 0.0395(8) Uani 1 1 d . U
C5 C 0.23590(16) 0.31827(19) 0.3509(2) 0.0429(8) Uani 1 1 d . U
C6 C 0.27059(16) 0.26630(19) 0.3640(2) 0.0439(9) Uani 1 1 d . U
C7 C 0.21254(14) 0.42804(19) 0.3911(2) 0.0398(8) Uani 1 1 d . U
C8 C 0.19356(15) 0.4631(2) 0.4397(2) 0.0449(9) Uani 1 1 d . U
H8A H 0.1802 0.4411 0.4731 0.054 Uiso 1 1 calc R U
C9 C 0.19410(16) 0.5287(2) 0.4393(2) 0.0453(9) Uani 1 1 d . U
H9A H 0.1811 0.5515 0.4726 0.054 Uiso 1 1 calc R U
C10 C 0.21360(14) 0.56304(19) 0.3903(2) 0.0413(8) Uani 1 1 d . U
C11 C 0.22411(14) 0.5279(2) 0.3349(2) 0.0419(8) Uani 1 1 d . U
H11A H 0.2314 0.5501 0.2968 0.050 Uiso 1 1 calc R U
C12 C 0.22406(14) 0.4616(2) 0.3351(2) 0.0426(8) Uani 1 1 d . U
H12A H 0.2317 0.4388 0.2977 0.051 Uiso 1 1 calc R U
C13 C 0.23376(14) 0.62960(18) 0.4029(2) 0.0387(8) Uani 1 1 d . U
C14 C 0.26028(14) 0.64992(19) 0.4730(2) 0.0386(8) Uani 1 1 d . U
H14A H 0.2546 0.6269 0.5115 0.046 Uiso 1 1 calc R U
C15 C 0.29476(15) 0.70320(18) 0.4867(2) 0.0414(8) Uani 1 1 d . U
H15A H 0.3119 0.7163 0.5346 0.050 Uiso 1 1 calc R U
C16 C 0.30498(15) 0.73784(17) 0.4326(2) 0.0402(8) Uani 1 1 d . U
C17 C 0.27307(16) 0.7221(2) 0.3618(2) 0.0469(9) Uani 1 1 d . U
H17A H 0.2755 0.7484 0.3237 0.056 Uiso 1 1 calc R U
C18 C 0.23857(16) 0.6693(2) 0.3473(2) 0.0477(9) Uani 1 1 d . U
H18A H 0.2178 0.6595 0.2993 0.057 Uiso 1 1 calc R U
C19 C 0.35458(15) 0.78070(17) 0.4486(2) 0.0395(8) Uani 1 1 d . U
C20 C 0.37988(17) 0.80641(19) 0.5166(2) 0.0453(9) Uani 1 1 d . U
H20A H 0.3591 0.8088 0.5492 0.054 Uiso 1 1 calc R U
C21 C 0.43496(17) 0.82859(18) 0.5375(2) 0.0457(9) Uani 1 1 d . U
H21A H 0.4514 0.8452 0.5841 0.055 Uiso 1 1 calc R U
C22 C 0.46609(17) 0.82665(17) 0.4906(2) 0.0430(8) Uani 1 1 d . U
C23 C 0.43854(17) 0.80947(19) 0.4199(2) 0.0455(9) Uani 1 1 d . U
H23A H 0.4573 0.8133 0.3853 0.055 Uiso 1 1 calc R U
C24 C 0.38379(17) 0.78671(18) 0.4001(2) 0.0437(9) Uani 1 1 d . U
H24A H 0.3659 0.7749 0.3518 0.052 Uiso 1 1 calc R U
C25 C 0.52884(16) 0.82826(17) 0.5165(2) 0.0418(8) Uani 1 1 d . U
C26 C 0.55709(17) 0.80640(18) 0.5853(2) 0.0436(9) Uani 1 1 d . U
H26A H 0.5379 0.8045 0.6196 0.052 Uiso 1 1 calc R U
C27 C 0.61299(17) 0.78740(18) 0.6044(2) 0.0434(9) Uani 1 1 d . U
H27A H 0.6312 0.7723 0.6513 0.052 Uiso 1 1 calc R U
C28 C 0.64268(16) 0.79027(18) 0.5555(2) 0.0413(8) Uani 1 1 d . U
C29 C 0.61636(17) 0.81978(19) 0.4896(2) 0.0478(9) Uani 1 1 d . U
H29A H 0.6369 0.8268 0.4574 0.057 Uiso 1 1 calc R U
C30 C 0.56076(18) 0.83882(19) 0.4712(2) 0.0474(9) Uani 1 1 d . U
H30A H 0.5440 0.8595 0.4268 0.057 Uiso 1 1 calc R U
C31 C 0.37387(16) 0.5469(3) 0.3696(2) 0.0549(11) Uani 1 1 d . U
C32 C 0.37672(17) 0.4824(3) 0.3537(2) 0.0590(11) Uani 1 1 d . U
C33 C 0.36987(17) 0.4362(3) 0.3967(3) 0.0673(13) Uani 1 1 d . U
C34 C 0.35898(15) 0.4523(2) 0.4625(3) 0.0601(11) Uani 1 1 d . U
C35 C 0.35613(15) 0.5173(2) 0.4802(2) 0.0518(10) Uani 1 1 d . U
C36 C 0.36393(15) 0.5649(2) 0.4324(2) 0.0479(9) Uani 1 1 d . U
C37 C 0.3942(2) 0.6156(3) 0.4803(3) 0.0712(13) Uani 1 1 d . U
C38 C 0.40809(19) 0.5978(2) 0.5566(2) 0.0549(10) Uani 1 1 d . U
C39 C 0.38202(16) 0.5363(3) 0.5536(2) 0.0547(10) Uani 1 1 d . U
C40 C 0.4331(2) 0.6501(3) 0.4664(4) 0.0775(15) Uani 1 1 d . U
C41 C 0.48587(18) 0.66629(18) 0.5192(2) 0.0492(9) Uani 1 1 d . U
C42 C 0.50075(19) 0.6463(2) 0.5901(2) 0.0513(10) Uani 1 1 d . U
C43 C 0.4590(2) 0.6102(2) 0.6093(2) 0.0522(10) Uani 1 1 d . U
C44 C 0.48601(17) 0.5602(2) 0.66001(19) 0.0444(9) Uani 1 1 d . U
C45 C 0.45982(18) 0.50116(19) 0.6557(2) 0.0443(9) Uani 1 1 d . U
C46 C 0.40780(17) 0.4891(2) 0.6023(2) 0.0448(9) Uani 1 1 d . U
C47 C 0.49643(16) 0.44566(19) 0.66715(18) 0.0418(8) Uani 1 1 d . U
C48 C 0.47009(18) 0.3936(2) 0.6216(2) 0.0467(9) Uani 1 1 d . U
C49 C 0.4997(2) 0.3551(2) 0.5908(2) 0.0607(11) Uani 1 1 d . U
C50 C 0.5580(2) 0.3657(2) 0.6050(2) 0.0605(11) Uani 1 1 d . U
C51 C 0.58515(19) 0.4148(3) 0.6498(2) 0.0615(12) Uani 1 1 d . U
C52 C 0.55335(17) 0.4565(2) 0.68121(18) 0.0467(9) Uani 1 1 d . U
C53 C 0.5767(2) 0.5181(3) 0.6819(2) 0.0676(13) Uani 1 1 d . U
C54 C 0.5448(2) 0.5667(3) 0.6730(2) 0.0641(12) Uani 1 1 d . U
C55 C 0.5548(2) 0.6234(2) 0.6254(2) 0.0581(11) Uani 1 1 d . U
C56 C 0.5941(2) 0.6197(2) 0.5914(3) 0.0677(13) Uani 1 1 d . U
C57 C 0.5804(2) 0.6410(2) 0.5192(3) 0.0639(12) Uani 1 1 d . U
C58 C 0.5258(2) 0.66394(19) 0.4820(3) 0.0588(11) Uani 1 1 d . U
C59 C 0.6112(2) 0.5968(3) 0.4884(3) 0.0721(14) Uani 1 1 d . U
C60 C 0.5896(3) 0.5794(3) 0.4224(3) 0.093(2) Uani 1 1 d . U
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'
F F 0.0727 0.0534 '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'
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
C2 C1 C6 113.1(4) . .
C2 C1 C28 122.5(3) . 5_666
C6 C1 C28 122.9(4) . 5_666
F1 C2 C3 116.7(3) . .
F1 C2 C1 119.5(3) . .
C3 C2 C1 123.5(3) . .
F2 C3 C2 115.7(3) . .
F2 C3 C4 119.9(3) . .
C2 C3 C4 124.2(3) . .
C3 C4 C5 112.3(4) . .
C3 C4 C7 121.4(3) . .
C5 C4 C7 124.1(3) . .
F3 C5 C6 117.4(3) . .
F3 C5 C4 119.2(4) . .
C6 C5 C4 123.4(4) . .
F4 C6 C5 117.8(3) . .
F4 C6 C1 119.4(4) . .
C5 C6 C1 122.8(4) . .
C8 C7 C12 118.2(4) . .
C8 C7 C4 122.5(4) . .
C12 C7 C4 117.9(3) . .
C9 C8 C7 120.8(4) . .
C9 C8 H8A 119.6 . .
C7 C8 H8A 119.6 . .
C8 C9 C10 121.2(4) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C11 C10 C9 117.3(4) . .
C11 C10 C13 118.9(3) . .
C9 C10 C13 122.6(4) . .
C12 C11 C10 121.2(4) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.4 . .
C11 C12 C7 119.9(4) . .
C11 C12 H12A 120.1 . .
C7 C12 H12A 120.1 . .
C14 C13 C18 117.4(4) . .
C14 C13 C10 118.9(3) . .
C18 C13 C10 122.2(4) . .
C15 C14 C13 120.7(4) . .
C15 C14 H14A 119.7 . .
C13 C14 H14A 119.7 . .
C16 C15 C14 122.0(4) . .
C16 C15 H15A 119.0 . .
C14 C15 H15A 119.0 . .
C15 C16 C17 117.2(4) . .
C15 C16 C19 120.1(3) . .
C17 C16 C19 121.7(4) . .
C18 C17 C16 121.0(4) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C17 C18 C13 120.8(4) . .
C17 C18 H18A 119.6 . .
C13 C18 H18A 119.6 . .
C24 C19 C20 116.8(4) . .
C24 C19 C16 120.0(4) . .
C20 C19 C16 122.1(3) . .
C21 C20 C19 121.3(4) . .
C21 C20 H20A 119.4 . .
C19 C20 H20A 119.4 . .
C22 C21 C20 120.6(4) . .
C22 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
C21 C22 C23 118.0(4) . .
C21 C22 C25 121.7(4) . .
C23 C22 C25 118.9(4) . .
C24 C23 C22 120.3(4) . .
C24 C23 H23A 119.9 . .
C22 C23 H23A 119.9 . .
C19 C24 C23 121.9(4) . .
C19 C24 H24A 119.0 . .
C23 C24 H24A 119.0 . .
C30 C25 C26 117.3(4) . .
C30 C25 C22 122.8(4) . .
C26 C25 C22 118.8(3) . .
C27 C26 C25 121.0(4) . .
C27 C26 H26A 119.5 . .
C25 C26 H26A 119.5 . .
C26 C27 C28 120.9(4) . .
C26 C27 H27A 119.5 . .
C28 C27 H27A 119.5 . .
C27 C28 C29 117.6(4) . .
C27 C28 C1 118.5(4) . 5_666
C29 C28 C1 122.1(4) . 5_666
C30 C29 C28 120.7(4) . .
C30 C29 H29A 119.6 . .
C28 C29 H29A 119.6 . .
C29 C30 C25 121.4(4) . .
C29 C30 H30A 119.3 . .
C25 C30 H30A 119.3 . .
C32 C31 C36 120.0(4) . .
C32 C31 C51 112.6(4) . 5_666
C36 C31 C51 115.4(5) . 5_666
C33 C32 C31 122.2(4) . .
C33 C32 C53 123.6(5) . 5_666
C31 C32 C53 102.2(4) . 5_666
C32 C33 C34 120.1(5) . .
C32 C33 C56 119.2(5) . 5_666
C34 C33 C56 109.0(5) . 5_666
C35 C34 C59 124.9(5) . 5_666
C35 C34 C33 119.0(4) . .
C59 C34 C33 103.5(5) 5_666 .
C34 C35 C36 118.6(4) . .
C34 C35 C39 118.2(4) . .
C36 C35 C39 111.1(4) . .
C31 C36 C35 120.1(4) . .
C31 C36 C37 124.7(4) . .
C35 C36 C37 103.2(4) . .
C40 C37 C36 122.1(5) . .
C40 C37 C38 113.6(5) . .
C36 C37 C38 112.5(5) . .
C43 C38 C39 119.8(4) . .
C43 C38 C37 125.3(4) . .
C39 C38 C37 103.0(4) . .
C46 C39 C38 120.1(4) . .
C46 C39 C35 117.6(4) . .
C38 C39 C35 110.0(4) . .
C37 C40 C41 123.5(6) . .
C37 C40 C50 114.2(5) . 5_666
C41 C40 C50 110.3(5) . 5_666
C42 C41 C58 120.1(4) . .
C42 C41 C40 123.2(5) . .
C58 C41 C40 104.8(5) . .
C41 C42 C55 120.8(4) . .
C41 C42 C43 115.9(4) . .
C55 C42 C43 111.2(4) . .
C38 C43 C42 118.3(4) . .
C38 C43 C44 119.7(4) . .
C42 C43 C44 109.8(4) . .
C45 C44 C54 122.7(4) . .
C45 C44 C43 119.2(4) . .
C54 C44 C43 106.6(4) . .
C44 C45 C46 120.7(4) . .
C44 C45 C47 115.9(4) . .
C46 C45 C47 111.2(4) . .
C39 C46 C45 120.5(4) . .
C39 C46 C60 120.4(4) . 5_666
C45 C46 C60 106.5(4) . 5_666
C52 C47 C48 119.4(4) . .
C52 C47 C45 117.5(4) . .
C48 C47 C45 111.4(4) . .
C49 C48 C47 121.3(4) . .
C49 C48 C60 121.5(4) . 5_666
C47 C48 C60 104.0(4) . 5_666
C48 C49 C50 119.7(4) . .
C48 C49 C58 118.6(5) . 5_666
C50 C49 C58 110.3(4) . 5_666
C51 C50 C49 120.7(4) . .
C51 C50 C40 124.1(5) . 5_666
C49 C50 C40 103.1(4) . 5_666
C50 C51 C31 119.3(4) . 5_666
C50 C51 C52 119.5(4) . .
C31 C51 C52 108.4(5) 5_666 .
C47 C52 C53 123.3(4) . .
C47 C52 C51 119.3(4) . .
C53 C52 C51 105.6(4) . .
C54 C53 C52 119.1(5) . .
C54 C53 C32 118.6(5) . 5_666
C52 C53 C32 111.1(5) . 5_666
C53 C54 C44 121.3(5) . .
C53 C54 C55 118.0(5) . .
C44 C54 C55 108.4(4) . .
C56 C55 C42 120.9(5) . .
C56 C55 C54 121.9(4) . .
C42 C55 C54 104.0(4) . .
C55 C56 C57 119.5(5) . .
C55 C56 C33 118.5(5) . 5_666
C57 C56 C33 110.7(5) . 5_666
C58 C57 C56 120.6(4) . .
C58 C57 C59 123.5(5) . .
C56 C57 C59 103.2(5) . .
C41 C58 C57 118.0(4) . .
C41 C58 C49 111.4(5) . 5_666
C57 C58 C49 118.5(4) . 5_666
C60 C59 C34 116.0(6) . 5_666
C60 C59 C57 119.4(6) . .
C34 C59 C57 113.5(5) 5_666 .
C59 C60 C46 122.7(6) . 5_666
C59 C60 C48 118.3(6) . 5_666
C46 C60 C48 106.8(4) 5_666 5_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C2 1.350(4) .
F2 C3 1.348(4) .
F3 C5 1.345(4) .
F4 C6 1.337(4) .
C1 C2 1.385(5) .
C1 C6 1.417(6) .
C1 C28 1.483(6) 5_666
C2 C3 1.375(6) .
C3 C4 1.388(5) .
C4 C5 1.423(5) .
C4 C7 1.474(6) .
C5 C6 1.367(6) .
C7 C8 1.406(5) .
C7 C12 1.417(5) .
C8 C9 1.374(6) .
C8 H8A 0.9500 .
C9 C10 1.412(6) .
C9 H9A 0.9500 .
C10 C11 1.412(6) .
C10 C13 1.476(6) .
C11 C12 1.387(6) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.401(5) .
C13 C18 1.413(6) .
C14 C15 1.385(6) .
C14 H14A 0.9500 .
C15 C16 1.381(6) .
C15 H15A 0.9500 .
C16 C17 1.416(6) .
C16 C19 1.486(5) .
C17 C18 1.378(6) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.387(6) .
C19 C20 1.401(6) .
C20 C21 1.393(6) .
C20 H20A 0.9500 .
C21 C22 1.390(6) .
C21 H21A 0.9500 .
C22 C23 1.397(6) .
C22 C25 1.497(6) .
C23 C24 1.391(6) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C30 1.397(6) .
C25 C26 1.398(6) .
C26 C27 1.393(6) .
C26 H26A 0.9500 .
C27 C28 1.397(6) .
C27 H27A 0.9500 .
C28 C29 1.403(6) .
C28 C1 1.483(6) 5_666
C29 C30 1.386(6) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.392(7) .
C31 C36 1.394(6) .
C31 C51 1.449(7) 5_666
C32 C33 1.334(8) .
C32 C53 1.545(8) 5_666
C33 C34 1.452(8) .
C33 C56 1.453(7) 5_666
C34 C35 1.412(7) .
C34 C59 1.450(8) 5_666
C35 C36 1.431(6) .
C35 C39 1.446(6) .
C36 C37 1.466(7) .
C37 C40 1.311(8) .
C37 C38 1.485(7) .
C38 C43 1.397(7) .
C38 C39 1.437(7) .
C39 C46 1.389(7) .
C40 C41 1.446(7) .
C40 C50 1.535(8) 5_666
C41 C42 1.396(6) .
C41 C58 1.420(7) .
C42 C55 1.402(7) .
C42 C43 1.438(6) .
C43 C44 1.460(6) .
C44 C45 1.390(6) .
C44 C54 1.425(6) .
C45 C46 1.420(6) .
C45 C47 1.454(6) .
C46 C60 1.521(8) 5_666
C47 C52 1.387(6) .
C47 C48 1.436(6) .
C48 C49 1.363(7) .
C48 C60 1.583(9) 5_666
C49 C50 1.419(7) .
C49 C58 1.436(7) 5_666
C50 C51 1.387(8) .
C50 C40 1.535(8) 5_666
C51 C31 1.449(7) 5_666
C51 C52 1.450(7) .
C52 C53 1.415(7) .
C53 C54 1.272(8) .
C53 C32 1.545(8) 5_666
C54 C55 1.583(8) .
C55 C56 1.360(8) .
C56 C57 1.431(8) .
C56 C33 1.453(7) 5_666
C57 C58 1.421(8) .
C57 C59 1.457(7) .
C58 C49 1.436(7) 5_666
C59 C60 1.298(8) .
C59 C34 1.450(8) 5_666
C60 C46 1.521(8) 5_666
C60 C48 1.583(9) 5_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 F1 179.0(3) . .
C28 C1 C2 F1 -14.3(5) 5_666 .
C6 C1 C2 C3 -7.3(5) . .
C28 C1 C2 C3 159.3(3) 5_666 .
F1 C2 C3 F2 -0.2(4) . .
C1 C2 C3 F2 -174.0(3) . .
F1 C2 C3 C4 174.3(3) . .
C1 C2 C3 C4 0.4(6) . .
F2 C3 C4 C5 -179.5(3) . .
C2 C3 C4 C5 6.3(5) . .
F2 C3 C4 C7 16.8(5) . .
C2 C3 C4 C7 -157.5(3) . .
C3 C4 C5 F3 176.6(3) . .
C7 C4 C5 F3 -20.2(5) . .
C3 C4 C5 C6 -6.0(5) . .
C7 C4 C5 C6 157.3(4) . .
F3 C5 C6 F4 -1.4(5) . .
C4 C5 C6 F4 -178.9(3) . .
F3 C5 C6 C1 176.6(3) . .
C4 C5 C6 C1 -0.9(6) . .
C2 C1 C6 F4 -174.6(3) . .
C28 C1 C6 F4 18.8(5) 5_666 .
C2 C1 C6 C5 7.5(5) . .
C28 C1 C6 C5 -159.1(4) 5_666 .
C3 C4 C7 C8 -38.3(5) . .
C5 C4 C7 C8 159.9(4) . .
C3 C4 C7 C12 127.8(4) . .
C5 C4 C7 C12 -34.0(5) . .
C12 C7 C8 C9 -9.5(5) . .
C4 C7 C8 C9 156.6(3) . .
C7 C8 C9 C10 0.1(5) . .
C8 C9 C10 C11 9.7(5) . .
C8 C9 C10 C13 -157.7(3) . .
C9 C10 C11 C12 -10.1(5) . .
C13 C10 C11 C12 157.8(3) . .
C10 C11 C12 C7 0.9(5) . .
C8 C7 C12 C11 9.0(5) . .
C4 C7 C12 C11 -157.7(3) . .
C11 C10 C13 C14 -135.3(4) . .
C9 C10 C13 C14 31.9(5) . .
C11 C10 C13 C18 30.5(5) . .
C9 C10 C13 C18 -162.2(4) . .
C18 C13 C14 C15 -6.9(5) . .
C10 C13 C14 C15 159.7(3) . .
C13 C14 C15 C16 -0.8(5) . .
C14 C15 C16 C17 8.2(5) . .
C14 C15 C16 C19 -160.7(3) . .
C15 C16 C17 C18 -8.0(5) . .
C19 C16 C17 C18 160.6(4) . .
C16 C17 C18 C13 0.5(6) . .
C14 C13 C18 C17 6.9(5) . .
C10 C13 C18 C17 -159.1(4) . .
C15 C16 C19 C24 143.4(4) . .
C17 C16 C19 C24 -24.9(5) . .
C15 C16 C19 C20 -24.2(5) . .
C17 C16 C19 C20 167.4(4) . .
C24 C19 C20 C21 -8.9(5) . .
C16 C19 C20 C21 159.1(4) . .
C19 C20 C21 C22 1.0(6) . .
C20 C21 C22 C23 7.8(6) . .
C20 C21 C22 C25 -158.7(4) . .
C21 C22 C23 C24 -8.6(6) . .
C25 C22 C23 C24 158.3(3) . .
C20 C19 C24 C23 8.2(5) . .
C16 C19 C24 C23 -160.1(3) . .
C22 C23 C24 C19 0.5(6) . .
C21 C22 C25 C30 -167.2(4) . .
C23 C22 C25 C30 26.4(5) . .
C21 C22 C25 C26 25.5(5) . .
C23 C22 C25 C26 -141.0(4) . .
C30 C25 C26 C27 -8.9(5) . .
C22 C25 C26 C27 159.2(3) . .
C25 C26 C27 C28 0.7(6) . .
C26 C27 C28 C29 7.3(5) . .
C26 C27 C28 C1 -157.4(3) . 5_666
C27 C28 C29 C30 -7.0(6) . .
C1 C28 C29 C30 157.1(4) 5_666 .
C28 C29 C30 C25 -1.3(6) . .
C26 C25 C30 C29 9.2(6) . .
C22 C25 C30 C29 -158.3(4) . .
C36 C31 C32 C33 0.4(6) . .
C51 C31 C32 C33 141.3(4) 5_666 .
C36 C31 C32 C53 -143.2(4) . 5_666
C51 C31 C32 C53 -2.3(4) 5_666 5_666
C31 C32 C33 C34 0.1(6) . .
C53 C32 C33 C34 135.9(4) 5_666 .
C31 C32 C33 C56 -139.1(4) . 5_666
C53 C32 C33 C56 -3.2(7) 5_666 5_666
C32 C33 C34 C35 -0.4(6) . .
C56 C33 C34 C35 142.5(4) 5_666 .
C32 C33 C34 C59 -144.0(4) . 5_666
C56 C33 C34 C59 -1.2(5) 5_666 5_666
C59 C34 C35 C36 135.6(5) 5_666 .
C33 C34 C35 C36 0.2(5) . .
C59 C34 C35 C39 -3.7(6) 5_666 .
C33 C34 C35 C39 -139.0(4) . .
C32 C31 C36 C35 -0.6(5) . .
C51 C31 C36 C35 -140.5(4) 5_666 .
C32 C31 C36 C37 135.7(4) . .
C51 C31 C36 C37 -4.2(6) 5_666 .
C34 C35 C36 C31 0.3(5) . .
C39 C35 C36 C31 142.2(4) . .
C34 C35 C36 C37 -144.1(4) . .
C39 C35 C36 C37 -2.1(4) . .
C31 C36 C37 C40 1.9(7) . .
C35 C36 C37 C40 144.1(5) . .
C31 C36 C37 C38 -138.5(4) . .
C35 C36 C37 C38 3.6(5) . .
C40 C37 C38 C43 -5.6(7) . .
C36 C37 C38 C43 138.3(4) . .
C40 C37 C38 C39 -147.6(4) . .
C36 C37 C38 C39 -3.7(5) . .
C43 C38 C39 C46 -1.0(6) . .
C37 C38 C39 C46 143.6(4) . .
C43 C38 C39 C35 -142.4(4) . .
C37 C38 C39 C35 2.2(4) . .
C34 C35 C39 C46 -0.5(5) . .
C36 C35 C39 C46 -142.6(4) . .
C34 C35 C39 C38 142.0(4) . .
C36 C35 C39 C38 -0.1(5) . .
C36 C37 C40 C41 -136.7(5) . .
C38 C37 C40 C41 3.3(7) . .
C36 C37 C40 C50 2.3(7) . 5_666
C38 C37 C40 C50 142.3(4) . 5_666
C37 C40 C41 C42 0.5(8) . .
C50 C40 C41 C42 -139.8(4) 5_666 .
C37 C40 C41 C58 143.0(5) . .
C50 C40 C41 C58 2.7(5) 5_666 .
C58 C41 C42 C55 -0.4(6) . .
C40 C41 C42 C55 136.7(5) . .
C58 C41 C42 C43 -139.7(4) . .
C40 C41 C42 C43 -2.6(6) . .
C39 C38 C43 C42 140.0(4) . .
C37 C38 C43 C42 3.8(6) . .
C39 C38 C43 C44 1.3(6) . .
C37 C38 C43 C44 -134.9(4) . .
C41 C42 C43 C38 0.4(5) . .
C55 C42 C43 C38 -142.6(4) . .
C41 C42 C43 C44 142.9(4) . .
C55 C42 C43 C44 -0.2(5) . .
C38 C43 C44 C45 -1.2(5) . .
C42 C43 C44 C45 -143.0(4) . .
C38 C43 C44 C54 143.1(4) . .
C42 C43 C44 C54 1.3(4) . .
C54 C44 C45 C46 -137.6(4) . .
C43 C44 C45 C46 0.7(5) . .
C54 C44 C45 C47 1.6(5) . .
C43 C44 C45 C47 139.9(4) . .
C38 C39 C46 C45 0.5(6) . .
C35 C39 C46 C45 139.1(4) . .
C38 C39 C46 C60 -136.1(4) . 5_666
C35 C39 C46 C60 2.5(5) . 5_666
C44 C45 C46 C39 -0.3(5) . .
C47 C45 C46 C39 -141.2(4) . .
C44 C45 C46 C60 141.5(4) . 5_666
C47 C45 C46 C60 0.6(4) . 5_666
C44 C45 C47 C52 0.0(5) . .
C46 C45 C47 C52 142.9(3) . .
C44 C45 C47 C48 -143.1(3) . .
C46 C45 C47 C48 -0.2(4) . .
C52 C47 C48 C49 -1.1(5) . .
C45 C47 C48 C49 141.2(4) . .
C52 C47 C48 C60 -142.6(4) . 5_666
C45 C47 C48 C60 -0.3(4) . 5_666
C47 C48 C49 C50 1.3(6) . .
C60 C48 C49 C50 136.2(4) 5_666 .
C47 C48 C49 C58 -138.6(4) . 5_666
C60 C48 C49 C58 -3.7(6) 5_666 5_666
C48 C49 C50 C51 -0.1(6) . .
C58 C49 C50 C51 142.8(4) 5_666 .
C48 C49 C50 C40 -144.0(4) . 5_666
C58 C49 C50 C40 -1.1(5) 5_666 5_666
C49 C50 C51 C31 -138.3(4) . 5_666
C40 C50 C51 C31 -2.1(6) 5_666 5_666
C49 C50 C51 C52 -1.2(6) . .
C40 C50 C51 C52 135.0(5) 5_666 .
C48 C47 C52 C53 137.3(4) . .
C45 C47 C52 C53 -2.7(5) . .
C48 C47 C52 C51 -0.2(5) . .
C45 C47 C52 C51 -140.3(4) . .
C50 C51 C52 C47 1.3(6) . .
C31 C51 C52 C47 142.6(4) 5_666 .
C50 C51 C52 C53 -142.8(4) . .
C31 C51 C52 C53 -1.5(4) 5_666 .
C47 C52 C53 C54 4.0(7) . .
C51 C52 C53 C54 146.3(4) . .
C47 C52 C53 C32 -139.4(4) . 5_666
C51 C52 C53 C32 3.0(5) . 5_666
C52 C53 C54 C44 -2.2(7) . .
C32 C53 C54 C44 138.4(4) 5_666 .
C52 C53 C54 C55 -140.1(4) . .
C32 C53 C54 C55 0.5(6) 5_666 .
C45 C44 C54 C53 -0.5(6) . .
C43 C44 C54 C53 -143.1(5) . .
C45 C44 C54 C55 140.9(4) . .
C43 C44 C54 C55 -1.8(4) . .
C41 C42 C55 C56 -0.3(6) . .
C43 C42 C55 C56 140.7(4) . .
C41 C42 C55 C54 -141.9(4) . .
C43 C42 C55 C54 -0.9(4) . .
C53 C54 C55 C56 3.4(7) . .
C44 C54 C55 C56 -139.5(4) . .
C53 C54 C55 C42 144.6(4) . .
C44 C54 C55 C42 1.7(5) . .
C42 C55 C56 C57 1.4(6) . .
C54 C55 C56 C57 136.2(4) . .
C42 C55 C56 C33 -138.9(5) . 5_666
C54 C55 C56 C33 -4.1(6) . 5_666
C55 C56 C57 C58 -2.0(6) . .
C33 C56 C57 C58 141.2(4) 5_666 .
C55 C56 C57 C59 -145.0(4) . .
C33 C56 C57 C59 -1.9(5) 5_666 .
C42 C41 C58 C57 -0.1(6) . .
C40 C41 C58 C57 -144.0(4) . .
C42 C41 C58 C49 142.0(4) . 5_666
C40 C41 C58 C49 -1.9(5) . 5_666
C56 C57 C58 C41 1.3(6) . .
C59 C57 C58 C41 136.7(5) . .
C56 C57 C58 C49 -138.1(4) . 5_666
C59 C57 C58 C49 -2.7(7) . 5_666
C58 C57 C59 C60 3.6(7) . .
C56 C57 C59 C60 145.3(5) . .
C58 C57 C59 C34 -138.9(5) . 5_666
C56 C57 C59 C34 2.7(5) . 5_666
C34 C59 C60 C46 3.3(7) 5_666 5_666
C57 C59 C60 C46 -138.4(5) . 5_666
C34 C59 C60 C48 140.8(5) 5_666 5_666
C57 C59 C60 C48 -0.8(7) . 5_666
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 0.000 0.000 0.000 24 0 ' '
2 0.420 0.001 -0.005 3955 1224 ' '
3 0.500 0.500 0.000 24 0 ' '
4 0.000 0.000 0.500 24 0 ' '
5 0.500 0.500 0.500 24 0 ' '
