#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:44:30 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178441 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/62/4026239.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_4026239
loop_
_publ_author_name
'Tao Wang'
'Zi-Yang Li'
'An-Le Xie'
'Xiao-Jun Yao'
'Xiao-Ping Cao'
'Dietmar Kuck'
_publ_section_title
;
 Tribenzotriquinacenes Bearing Six-Fold Benzofuran Extensions:
 Electron-Rich C3v-Symmetrical Hosts for C60
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3231
_journal_page_last               3238
_journal_paper_doi               10.1021/jo2000918
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C36.67 H36 O4'
_chemical_formula_weight         540.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   24.7970(18)
_cell_length_b                   24.7970(18)
_cell_length_c                   26.391(3)
_cell_measurement_reflns_used    1556
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.71
_cell_measurement_theta_min      2.44
_cell_volume                     14054(2)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1620
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5440
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5440
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.2088
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1003P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                1622
_reflns_number_total             5440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2000918_si_002.cif
_cod_data_source_block           r-3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4026239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.7511(2) 0.2989(2) 0.04311(17) 0.0714(14) Uani 1 1 d .
H1A H 0.7761 0.3356 0.0232 0.107 Uiso 1 1 calc R
H1B H 0.7237 0.2654 0.0213 0.107 Uiso 1 1 calc R
H1C H 0.7777 0.2876 0.0610 0.107 Uiso 1 1 calc R
C2 C 0.71231(17) 0.31223(18) 0.08147(14) 0.0463(10) Uani 1 1 d .
C3 C 0.6667 0.3333 0.0587(2) 0.0472(17) Uani 1 3 d S
C4 C 0.6667 0.3333 0.0001(3) 0.074(2) Uani 1 3 d S
H4A H 0.7078 0.3618 -0.0120 0.111 Uiso 0.33 1 calc PR
H4B H 0.6382 0.3461 -0.0120 0.111 Uiso 0.33 1 calc PR
H4C H 0.6539 0.2922 -0.0120 0.111 Uiso 0.33 1 calc PR
C5 C 0.67102(17) 0.25515(17) 0.11261(15) 0.0453(10) Uani 1 1 d .
C6 C 0.61068(17) 0.24418(17) 0.11393(15) 0.0458(10) Uani 1 1 d .
C7 C 0.56557(19) 0.1934(2) 0.14163(17) 0.0629(12) Uani 1 1 d .
H7 H 0.5249 0.1858 0.1427 0.075 Uiso 1 1 calc R
C8 C 0.58103(19) 0.15433(19) 0.16747(17) 0.0567(12) Uani 1 1 d .
C9 C 0.6419(2) 0.16519(19) 0.16495(16) 0.0547(11) Uani 1 1 d .
C10 C 0.68685(18) 0.21693(18) 0.13751(16) 0.0520(11) Uani 1 1 d .
H10 H 0.7277 0.2251 0.1364 0.062 Uiso 1 1 calc R
C11 C 0.5340(2) 0.1017(2) 0.1952(2) 0.0705(14) Uani 1 1 d .
C12 C 0.4943(3) 0.0583(3) 0.2162(2) 0.0814(15) Uani 1 1 d .
C13 C 0.4467(2) 0.0045(3) 0.2431(3) 0.0789(15) Uani 1 1 d .
C14 C 0.4469(3) 0.0027(3) 0.2951(3) 0.0811(15) Uani 1 1 d .
C15 C 0.4012(3) -0.0490(3) 0.3211(2) 0.0961(18) Uani 1 1 d .
H15 H 0.4009 -0.0497 0.3563 0.115 Uiso 1 1 calc R
C16 C 0.3566(3) -0.0989(3) 0.2942(3) 0.0938(18) Uani 1 1 d .
H16 H 0.3273 -0.1338 0.3119 0.113 Uiso 1 1 calc R
C17 C 0.3535(2) -0.0995(2) 0.2425(3) 0.0862(16) Uani 1 1 d .
C18 C 0.4004(3) -0.0461(3) 0.2172(2) 0.0918(17) Uani 1 1 d .
H18 H 0.4000 -0.0450 0.1820 0.110 Uiso 1 1 calc R
C19 C 0.4924(4) 0.1056(3) 0.3263(3) 0.1004(19) Uani 1 1 d .
C20 C 0.5485(3) 0.1529(3) 0.3534(3) 0.144(3) Uani 1 1 d .
H20A H 0.5630 0.1929 0.3380 0.216 Uiso 1 1 calc R
H20B H 0.5805 0.1420 0.3515 0.216 Uiso 1 1 calc R
H20C H 0.5383 0.1545 0.3882 0.216 Uiso 1 1 calc R
C21 C 0.3054(3) -0.1530(3) 0.2139(3) 0.124(2) Uani 1 1 d U
C22 C 0.3094(4) -0.2123(4) 0.2257(3) 0.191(3) Uani 1 1 d U
H22A H 0.2912 -0.2414 0.1983 0.286 Uiso 1 1 calc R
H22B H 0.2872 -0.2309 0.2564 0.286 Uiso 1 1 calc R
H22C H 0.3522 -0.2011 0.2296 0.286 Uiso 1 1 calc R
C23 C 0.2399(4) -0.1699(4) 0.2291(4) 0.213(4) Uani 1 1 d U
H23A H 0.2341 -0.1349 0.2233 0.319 Uiso 1 1 calc R
H23B H 0.2337 -0.1808 0.2644 0.319 Uiso 1 1 calc R
H23C H 0.2104 -0.2047 0.2092 0.319 Uiso 1 1 calc R
C24 C 0.3067(4) -0.1479(4) 0.1580(3) 0.193(4) Uani 1 1 d U
H24A H 0.2909 -0.1211 0.1480 0.289 Uiso 1 1 calc R
H24B H 0.2813 -0.1884 0.1434 0.289 Uiso 1 1 calc R
H24C H 0.3488 -0.1307 0.1462 0.289 Uiso 1 1 calc R
C25 C 0.65568(19) 0.1210(2) 0.19001(18) 0.0596(12) Uani 1 1 d .
C26 C 0.66206(19) 0.0823(2) 0.20904(19) 0.0662(13) Uani 1 1 d .
C27 C 0.6646(2) 0.0312(2) 0.23337(19) 0.0642(12) Uani 1 1 d .
C28 C 0.7029(2) 0.0103(2) 0.21501(19) 0.0644(12) Uani 1 1 d .
C29 C 0.7035(2) -0.0391(2) 0.2366(2) 0.0769(15) Uani 1 1 d .
H29 H 0.7298 -0.0527 0.2243 0.092 Uiso 1 1 calc R
C30 C 0.6644(2) -0.0692(2) 0.2774(2) 0.0808(15) Uani 1 1 d .
H30 H 0.6646 -0.1034 0.2916 0.097 Uiso 1 1 calc R
C31 C 0.6251(2) -0.0500(2) 0.29753(19) 0.0734(14) Uani 1 1 d .
C32 C 0.6263(2) 0.0007(2) 0.27495(19) 0.0691(13) Uani 1 1 d .
H32 H 0.6008 0.0152 0.2877 0.083 Uiso 1 1 calc R
C33 C 0.7967(3) 0.0736(3) 0.1736(2) 0.0757(15) Uani 1 1 d .
C34 C 0.8254(3) 0.0973(3) 0.1232(2) 0.1083(19) Uani 1 1 d .
H34A H 0.8052 0.1170 0.1069 0.162 Uiso 1 1 calc R
H34B H 0.8208 0.0632 0.1027 0.162 Uiso 1 1 calc R
H34C H 0.8689 0.1270 0.1273 0.162 Uiso 1 1 calc R
C35 C 0.5831(3) -0.0828(3) 0.3422(3) 0.1084(18) Uani 1 1 d U
C36 C 0.6152(4) -0.0500(4) 0.3903(3) 0.191(4) Uani 1 1 d U
H36A H 0.6302 -0.0062 0.3869 0.286 Uiso 1 1 calc R
H36B H 0.6496 -0.0566 0.3968 0.286 Uiso 1 1 calc R
H36C H 0.5863 -0.0663 0.4180 0.286 Uiso 1 1 calc R
C37 C 0.5644(4) -0.1491(3) 0.3475(3) 0.189(3) Uani 1 1 d U
H37A H 0.5499 -0.1627 0.3814 0.284 Uiso 1 1 calc R
H37B H 0.5995 -0.1544 0.3407 0.284 Uiso 1 1 calc R
H37C H 0.5316 -0.1734 0.3239 0.284 Uiso 1 1 calc R
C38 C 0.5276(4) -0.0740(4) 0.3444(3) 0.175(3) Uani 1 1 d U
H38A H 0.5015 -0.0936 0.3155 0.263 Uiso 1 1 calc R
H38B H 0.5412 -0.0304 0.3443 0.263 Uiso 1 1 calc R
H38C H 0.5046 -0.0926 0.3749 0.263 Uiso 1 1 calc R
O1 O 0.49384(18) 0.0512(2) 0.32320(15) 0.1009(12) Uani 1 1 d .
O2 O 0.4522(2) 0.1119(2) 0.30856(19) 0.1307(17) Uani 1 1 d .
O3 O 0.73553(17) 0.03625(16) 0.17080(13) 0.0794(10) Uani 1 1 d .
O4 O 0.82454(17) 0.08384(18) 0.21269(16) 0.1018(13) 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'
O O 0.0106 0.0060 '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 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 . .
C6 C2 C5 112.1(3) 2_655 .
C6 C2 C1 108.7(3) 2_655 .
C5 C2 C1 111.1(3) . .
C6 C2 C3 103.4(3) 2_655 .
C5 C2 C3 104.7(3) . .
C1 C2 C3 116.6(4) . .
C4 C3 C2 112.3(3) . 3_665
C4 C3 C2 112.3(3) . 2_655
C2 C3 C2 106.5(3) 3_665 2_655
C4 C3 C2 112.3(3) . .
C2 C3 C2 106.5(3) 3_665 .
C2 C3 C2 106.5(3) 2_655 .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C10 C5 C6 120.8(4) . .
C10 C5 C2 128.2(3) . .
C6 C5 C2 111.0(3) . .
C5 C6 C7 119.3(4) . .
C5 C6 C2 114.1(3) . 3_665
C7 C6 C2 126.5(3) . 3_665
C8 C7 C6 120.6(4) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 119.5(4) . .
C7 C8 C11 120.1(4) . .
C9 C8 C11 120.4(4) . .
C8 C9 C10 119.2(4) . .
C8 C9 C25 118.1(4) . .
C10 C9 C25 122.7(4) . .
C5 C10 C9 120.6(4) . .
C5 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C8 177.5(5) . .
C11 C12 C13 178.2(6) . .
C14 C13 C18 118.6(5) . .
C14 C13 C12 120.3(6) . .
C18 C13 C12 121.1(6) . .
C13 C14 C15 120.4(6) . .
C13 C14 O1 121.1(5) . .
C15 C14 O1 118.4(6) . .
C16 C15 C14 119.5(6) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C17 C16 C15 122.7(5) . .
C17 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
C16 C17 C18 116.5(6) . .
C16 C17 C21 122.4(6) . .
C18 C17 C21 121.1(6) . .
C13 C18 C17 122.3(5) . .
C13 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
O2 C19 O1 123.2(7) . .
O2 C19 C20 127.4(7) . .
O1 C19 C20 109.4(7) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C21 C24 117.4(6) . .
C17 C21 C23 112.7(6) . .
C24 C21 C23 105.2(8) . .
C17 C21 C22 110.2(6) . .
C24 C21 C22 105.8(7) . .
C23 C21 C22 104.6(7) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C9 174.7(5) . .
C25 C26 C27 175.4(5) . .
C28 C27 C32 118.9(4) . .
C28 C27 C26 120.8(4) . .
C32 C27 C26 120.2(4) . .
C29 C28 C27 120.8(5) . .
C29 C28 O3 120.5(5) . .
C27 C28 O3 118.4(4) . .
C28 C29 C30 119.4(5) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C31 C30 C29 122.3(5) . .
C31 C30 H30 118.8 . .
C29 C30 H30 118.8 . .
C32 C31 C30 116.7(4) . .
C32 C31 C35 121.4(5) . .
C30 C31 C35 121.9(5) . .
C31 C32 C27 121.9(4) . .
C31 C32 H32 119.0 . .
C27 C32 H32 119.0 . .
O4 C33 O3 122.2(5) . .
O4 C33 C34 125.3(6) . .
O3 C33 C34 112.4(5) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C37 C35 C38 111.0(6) . .
C37 C35 C36 108.0(6) . .
C38 C35 C36 99.5(6) . .
C37 C35 C31 114.9(6) . .
C38 C35 C31 112.9(5) . .
C36 C35 C31 109.4(5) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C19 O1 C14 117.3(5) . .
C33 O3 C28 118.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.542(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C6 1.502(5) 2_655
C2 C5 1.509(5) .
C2 C3 1.583(4) .
C3 C4 1.546(9) .
C3 C2 1.583(4) 3_665
C3 C2 1.583(4) 2_655
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C10 1.362(5) .
C5 C6 1.381(5) .
C6 C7 1.401(5) .
C6 C2 1.502(5) 3_665
C7 C8 1.386(5) .
C7 H7 0.9300 .
C8 C9 1.395(5) .
C8 C11 1.441(6) .
C9 C10 1.408(5) .
C9 C25 1.459(6) .
C10 H10 0.9300 .
C11 C12 1.174(6) .
C12 C13 1.449(7) .
C13 C14 1.373(7) .
C13 C18 1.385(7) .
C14 C15 1.394(7) .
C14 O1 1.397(6) .
C15 C16 1.376(7) .
C15 H15 0.9300 .
C16 C17 1.366(7) .
C16 H16 0.9300 .
C17 C18 1.418(7) .
C17 C21 1.474(9) .
C18 H18 0.9300 .
C19 O2 1.181(7) .
C19 O1 1.369(7) .
C19 C20 1.481(8) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C24 1.481(9) .
C21 C23 1.515(10) .
C21 C22 1.551(10) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.162(6) .
C26 C27 1.451(7) .
C27 C28 1.378(6) .
C27 C32 1.400(6) .
C28 C29 1.357(6) .
C28 O3 1.382(5) .
C29 C30 1.389(6) .
C29 H29 0.9300 .
C30 C31 1.386(6) .
C30 H30 0.9300 .
C31 C32 1.380(6) .
C31 C35 1.512(7) .
C32 H32 0.9300 .
C33 O4 1.196(6) .
C33 O3 1.327(6) .
C33 C34 1.485(7) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C37 1.475(8) .
C35 C38 1.497(8) .
C35 C36 1.503(9) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
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 C2 C3 C4 122.4(2) 2_655 .
C5 C2 C3 C4 -120.0(2) . .
C1 C2 C3 C4 3.2(3) . .
C6 C2 C3 C2 -114.3(2) 2_655 3_665
C5 C2 C3 C2 3.2(4) . 3_665
C1 C2 C3 C2 126.5(4) . 3_665
C6 C2 C3 C2 -0.9(4) 2_655 2_655
C5 C2 C3 C2 116.7(2) . 2_655
C1 C2 C3 C2 -120.1(4) . 2_655
C6 C2 C5 C10 -73.0(5) 2_655 .
C1 C2 C5 C10 48.8(5) . .
C3 C2 C5 C10 175.5(4) . .
C6 C2 C5 C6 106.8(4) 2_655 .
C1 C2 C5 C6 -131.4(3) . .
C3 C2 C5 C6 -4.7(4) . .
C10 C5 C6 C7 0.5(6) . .
C2 C5 C6 C7 -179.3(3) . .
C10 C5 C6 C2 -175.7(3) . 3_665
C2 C5 C6 C2 4.5(4) . 3_665
C5 C6 C7 C8 -0.1(6) . .
C2 C6 C7 C8 175.7(4) 3_665 .
C6 C7 C8 C9 -1.3(6) . .
C6 C7 C8 C11 -179.1(4) . .
C7 C8 C9 C10 2.1(6) . .
C11 C8 C9 C10 179.9(4) . .
C7 C8 C9 C25 -176.3(4) . .
C11 C8 C9 C25 1.5(6) . .
C6 C5 C10 C9 0.3(6) . .
C2 C5 C10 C9 -179.9(4) . .
C8 C9 C10 C5 -1.6(6) . .
C25 C9 C10 C5 176.7(4) . .
C7 C8 C11 C12 49(12) . .
C9 C8 C11 C12 -129(12) . .
C8 C11 C12 C13 151(16) . .
C11 C12 C13 C14 50(21) . .
C11 C12 C13 C18 -130(21) . .
C18 C13 C14 C15 -0.1(8) . .
C12 C13 C14 C15 -179.9(4) . .
C18 C13 C14 O1 177.4(4) . .
C12 C13 C14 O1 -2.4(7) . .
C13 C14 C15 C16 1.4(8) . .
O1 C14 C15 C16 -176.2(5) . .
C14 C15 C16 C17 -2.4(8) . .
C15 C16 C17 C18 2.0(8) . .
C15 C16 C17 C21 -179.8(5) . .
C14 C13 C18 C17 -0.2(8) . .
C12 C13 C18 C17 179.5(4) . .
C16 C17 C18 C13 -0.6(8) . .
C21 C17 C18 C13 -178.9(5) . .
C16 C17 C21 C24 179.6(7) . .
C18 C17 C21 C24 -2.2(10) . .
C16 C17 C21 C23 57.2(9) . .
C18 C17 C21 C23 -124.6(7) . .
C16 C17 C21 C22 -59.2(8) . .
C18 C17 C21 C22 119.0(7) . .
C8 C9 C25 C26 33(6) . .
C10 C9 C25 C26 -145(5) . .
C9 C25 C26 C27 -25(11) . .
C25 C26 C27 C28 138(6) . .
C25 C26 C27 C32 -39(7) . .
C32 C27 C28 C29 0.2(7) . .
C26 C27 C28 C29 -177.5(4) . .
C32 C27 C28 O3 173.2(4) . .
C26 C27 C28 O3 -4.5(6) . .
C27 C28 C29 C30 0.7(7) . .
O3 C28 C29 C30 -172.1(4) . .
C28 C29 C30 C31 -1.0(7) . .
C29 C30 C31 C32 0.3(7) . .
C29 C30 C31 C35 -179.5(5) . .
C30 C31 C32 C27 0.7(7) . .
C35 C31 C32 C27 -179.6(5) . .
C28 C27 C32 C31 -1.0(7) . .
C26 C27 C32 C31 176.8(4) . .
C32 C31 C35 C37 153.1(6) . .
C30 C31 C35 C37 -27.2(9) . .
C32 C31 C35 C38 24.4(8) . .
C30 C31 C35 C38 -155.8(6) . .
C32 C31 C35 C36 -85.4(7) . .
C30 C31 C35 C36 94.4(7) . .
O2 C19 O1 C14 3.8(9) . .
C20 C19 O1 C14 -175.0(5) . .
C13 C14 O1 C19 73.8(7) . .
C15 C14 O1 C19 -108.6(6) . .
O4 C33 O3 C28 2.4(7) . .
C34 C33 O3 C28 179.3(4) . .
C29 C28 O3 C33 -77.8(5) . .
C27 C28 O3 C33 109.2(5) . .
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 0.000 218 15 ' '
2 0.000 0.000 0.500 60 4 ' '
3 0.014 0.891 0.597 10 1 ' '
4 0.109 0.123 0.597 10 1 ' '
5 0.123 0.014 0.403 10 1 ' '
6 0.212 0.652 0.263 11 1 ' '
7 0.333 0.667 0.667 223 15 ' '
8 0.226 0.545 0.071 11 1 ' '
9 0.334 0.667 0.167 57 4 ' '
10 0.319 0.775 0.070 11 1 ' '
11 0.348 0.558 0.263 11 1 ' '
12 0.442 0.790 0.263 11 1 ' '
13 0.456 0.681 0.070 10 1 ' '
14 0.545 0.319 0.929 11 1 ' '
15 0.667 0.333 0.333 223 15 ' '
16 0.559 0.212 0.737 11 1 ' '
17 0.667 0.334 0.833 57 4 ' '
18 0.652 0.442 0.737 11 1 ' '
19 0.681 0.225 0.930 10 1 ' '
20 0.775 0.456 0.930 11 1 ' '
21 0.790 0.348 0.737 11 1 ' '
22 0.877 0.986 0.597 10 1 ' '
23 0.891 0.877 0.403 10 1 ' '
24 0.985 0.109 0.403 10 1 ' '
