#------------------------------------------------------------------------------
#$Date: 2019-11-04 12:11:16 +0200 (Mon, 04 Nov 2019) $
#$Revision: 222699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/41/4034141.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_4034141
loop_
_publ_author_name
'Kumar, Sushil'
'Pola, Someshwar'
'Huang, Chih-Wei'
'Islam, Md Minarul'
'Venkateswarlu, Samala'
'Tao, Yu-Tai'
_publ_section_title
;
 Polysubstituted Hexa-cata-hexabenzocoronenes: Syntheses,
 Characterization, and Their Potential as Semiconducting Materials in
 Transistor Applications.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8562
_journal_page_last               8570
_journal_paper_doi               10.1021/acs.joc.9b00802
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C26 H16 O2'
_chemical_formula_sum            'C26 H16 O2'
_chemical_formula_weight         360.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.902(2)
_cell_angle_beta                 103.281(3)
_cell_angle_gamma                92.305(2)
_cell_formula_units_Z            4
_cell_length_a                   9.9545(4)
_cell_length_b                   13.0972(5)
_cell_length_c                   14.4560(6)
_cell_measurement_reflns_used    6249
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.29
_cell_volume                     1658.07(12)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62638
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.07
_refine_ls_extinction_coef       0.0015(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1127P)²+1.3577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                4853
_reflns_number_total             6795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9b00802_si_006.cif
_cod_data_source_block           i13298
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1658.07(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4034141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.3238(2) 1.31908(19) 0.18399(18) 0.0460(5) Uani 1 1 d .
O2 O 0.8641(2) 0.66479(19) 0.12023(17) 0.0467(6) Uani 1 1 d .
O3 O 0.1164(3) 0.9293(2) -0.0849(2) 0.0693(8) Uani 1 1 d .
O4 O 0.2692(2) 0.6527(2) 0.48213(18) 0.0512(6) Uani 1 1 d .
C1 C 0.3705(3) 1.2377(2) 0.2143(2) 0.0324(6) Uani 1 1 d .
C2 C 0.4820(3) 1.1882(3) 0.1776(2) 0.0348(6) Uani 1 1 d .
H2 H 0.5202 1.2109 0.1332 0.042 Uiso 1 1 calc R
C3 C 0.5349(3) 1.1075(2) 0.2060(2) 0.0325(6) Uani 1 1 d .
H3 H 0.6104 1.0751 0.181 0.039 Uiso 1 1 calc R
C4 C 0.6155(3) 0.8696(2) 0.1511(2) 0.0326(6) Uani 1 1 d .
H4 H 0.5513 0.8969 0.1101 0.039 Uiso 1 1 calc R
C5 C 0.6906(3) 0.7886(3) 0.1020(2) 0.0383(7) Uani 1 1 d .
H5 H 0.6791 0.7613 0.0285 0.046 Uiso 1 1 calc R
C6 C 0.7842(3) 0.7466(2) 0.1610(2) 0.0315(6) Uani 1 1 d .
C7 C 0.7971(3) 0.7840(2) 0.2667(2) 0.0282(5) Uani 1 1 d .
H7 H 0.8582 0.7525 0.3054 0.034 Uiso 1 1 calc R
C8 C 0.7264(2) 0.9004(2) 0.42813(19) 0.0240(5) Uani 1 1 d .
C9 C 0.6148(2) 0.9493(2) 0.46346(19) 0.0233(5) Uani 1 1 d .
C10 C 0.4085(2) 1.0471(2) 0.44072(18) 0.0234(5) Uani 1 1 d .
C11 C 0.3194(2) 1.0933(2) 0.38304(19) 0.0244(5) Uani 1 1 d .
C12 C 0.3161(3) 1.2050(2) 0.2787(2) 0.0286(6) Uani 1 1 d .
H12 H 0.2415 1.2393 0.3037 0.034 Uiso 1 1 calc R
C13 C 0.4813(2) 1.0703(2) 0.27173(19) 0.0266(5) Uani 1 1 d .
C14 C 0.5450(2) 0.9934(2) 0.31105(19) 0.0252(5) Uani 1 1 d .
C15 C 0.6303(2) 0.9139(2) 0.2604(2) 0.0275(5) Uani 1 1 d .
C16 C 0.7223(2) 0.8678(2) 0.3194(2) 0.0254(5) Uani 1 1 d .
C17 C 0.5231(2) 0.9967(2) 0.40411(19) 0.0246(5) Uani 1 1 d .
C18 C 0.3691(2) 1.1210(2) 0.30849(19) 0.0252(5) Uani 1 1 d .
C19 C 0.2056(4) 1.3649(3) 0.2156(3) 0.0578(9) Uani 1 1 d .
H19A H 0.1266 1.3041 0.1879 0.087 Uiso 1 1 calc R
H19B H 0.181 1.4208 0.1881 0.087 Uiso 1 1 calc R
H19C H 0.2281 1.4012 0.2925 0.087 Uiso 1 1 calc R
C20 C 0.8673(4) 0.6327(3) 0.0162(3) 0.0542(9) Uani 1 1 d .
H20A H 0.7735 0.5985 -0.0306 0.081 Uiso 1 1 calc R
H20B H 0.9319 0.5777 -0.0012 0.081 Uiso 1 1 calc R
H20C H 0.8987 0.6993 0.0075 0.081 Uiso 1 1 calc R
C21 C 0.8388(2) 0.88537(19) 0.50332(19) 0.0233(5) Uani 1 1 d .
C22 C 0.9754(2) 0.8781(2) 0.4903(2) 0.0266(5) Uani 1 1 d .
H22 H 0.9926 0.8774 0.4281 0.032 Uiso 1 1 calc R
C23 C 1.0835(3) 0.8720(2) 0.5653(2) 0.0285(6) Uani 1 1 d .
H23 H 1.1736 0.8649 0.5539 0.034 Uiso 1 1 calc R
C24 C 1.0610(3) 0.8763(2) 0.6582(2) 0.0299(6) Uani 1 1 d .
H24 H 1.136 0.8727 0.7104 0.036 Uiso 1 1 calc R
C25 C 0.9308(3) 0.8857(2) 0.6749(2) 0.0281(5) Uani 1 1 d .
H25 H 0.9174 0.8902 0.7393 0.034 Uiso 1 1 calc R
C26 C 0.8161(2) 0.8889(2) 0.59782(19) 0.0244(5) Uani 1 1 d .
C27 C 0.1691(3) 0.8667(3) -0.0328(2) 0.0432(7) Uani 1 1 d .
C28 C 0.1887(3) 0.9005(3) 0.0749(2) 0.0439(8) Uani 1 1 d .
H28 H 0.1673 0.9719 0.1168 0.053 Uiso 1 1 calc R
C29 C 0.2385(3) 0.8308(2) 0.1199(2) 0.0369(7) Uani 1 1 d .
H29 H 0.2518 0.855 0.1933 0.044 Uiso 1 1 calc R
C30 C 0.2131(3) 0.6983(2) 0.2483(2) 0.0366(7) Uani 1 1 d .
H30 H 0.1438 0.7255 0.2106 0.044 Uiso 1 1 calc R
C31 C 0.1978(3) 0.6955(3) 0.3385(2) 0.0416(7) Uani 1 1 d .
H31 H 0.1193 0.7211 0.3631 0.05 Uiso 1 1 calc R
C32 C 0.2977(3) 0.6550(3) 0.3949(2) 0.0363(6) Uani 1 1 d .
C33 C 0.4095(3) 0.6160(2) 0.3583(2) 0.0301(6) Uani 1 1 d .
H33 H 0.4758 0.587 0.3963 0.036 Uiso 1 1 calc R
C34 C 0.5364(2) 0.5654(2) 0.21825(19) 0.0245(5) Uani 1 1 d .
C35 C 0.5185(2) 0.5333(2) 0.11099(19) 0.0235(5) Uani 1 1 d .
C36 C 0.4001(2) 0.5458(2) -0.05527(19) 0.0238(5) Uani 1 1 d .
C37 C 0.3024(2) 0.5891(2) -0.10988(19) 0.0254(5) Uani 1 1 d .
C38 C 0.2008(3) 0.7646(2) -0.0932(2) 0.0355(6) Uani 1 1 d .
H38 H 0.188 0.7428 -0.1662 0.043 Uiso 1 1 calc R
C39 C 0.2705(3) 0.7240(2) 0.0602(2) 0.0284(6) Uani 1 1 d .
C40 C 0.3386(2) 0.6554(2) 0.10891(19) 0.0262(5) Uani 1 1 d .
C41 C 0.3289(3) 0.6621(2) 0.2088(2) 0.0291(6) Uani 1 1 d .
C42 C 0.4280(3) 0.6179(2) 0.26468(19) 0.0264(5) Uani 1 1 d .
C43 C 0.4183(2) 0.5787(2) 0.05511(19) 0.0240(5) Uani 1 1 d .
C44 C 0.2523(3) 0.6909(2) -0.0489(2) 0.0280(6) Uani 1 1 d .
C45 C 0.1481(4) 1.0435(4) -0.0312(3) 0.0670(11) Uani 1 1 d .
H45A H 0.1018 1.0696 0.0255 0.101 Uiso 1 1 calc R
H45B H 0.116 1.0785 -0.0791 0.101 Uiso 1 1 calc R
H45C H 0.2494 1.0646 -0.0013 0.101 Uiso 1 1 calc R
C46 C 0.3652(4) 0.6129(3) 0.5414(3) 0.0517(8) Uani 1 1 d .
H46A H 0.369 0.5332 0.499 0.078 Uiso 1 1 calc R
H46B H 0.3365 0.6203 0.604 0.078 Uiso 1 1 calc R
H46C H 0.4578 0.6571 0.5627 0.078 Uiso 1 1 calc R
C47 C 0.6632(2) 0.5462(2) 0.27768(19) 0.0244(5) Uani 1 1 d .
C48 C 0.7189(3) 0.6117(2) 0.3865(2) 0.0273(5) Uani 1 1 d .
H48 H 0.666 0.6642 0.4242 0.033 Uiso 1 1 calc R
C49 C 0.8469(3) 0.6019(2) 0.4396(2) 0.0295(6) Uani 1 1 d .
H49 H 0.881 0.646 0.5132 0.035 Uiso 1 1 calc R
C50 C 0.9271(3) 0.5272(2) 0.3857(2) 0.0323(6) Uani 1 1 d .
H50 H 1.0164 0.5209 0.4223 0.039 Uiso 1 1 calc R
C51 C 0.8772(3) 0.4631(2) 0.2801(2) 0.0313(6) Uani 1 1 d .
H51 H 0.9332 0.4126 0.244 0.038 Uiso 1 1 calc R
C52 C 0.7444(3) 0.4695(2) 0.2225(2) 0.0266(5) 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
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C1 O1 C19 117.1(2) . .
C6 O2 C20 118.0(2) . .
C45 O3 C27 117.0(3) . .
C32 O4 C46 117.3(2) . .
O1 C1 C12 123.4(2) . .
O1 C1 C2 116.7(2) . .
C12 C1 C2 119.9(2) . .
C3 C2 C1 119.7(3) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C13 122.3(2) . .
C2 C3 H3 118.8 . .
C13 C3 H3 118.8 . .
C5 C4 C15 122.3(2) . .
C5 C4 H4 118.8 . .
C15 C4 H4 118.8 . .
C4 C5 C6 119.5(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C7 C6 O2 115.5(2) . .
C7 C6 C5 119.9(2) . .
O2 C6 C5 124.6(2) . .
C6 C7 C16 121.9(2) . .
C6 C7 H7 119.1 . .
C16 C7 H7 119.1 . .
C9 C8 C16 118.1(2) . .
C9 C8 C21 117.8(2) . .
C16 C8 C21 124.1(2) . .
C8 C9 C10 120.3(2) . 2_676
C8 C9 C17 120.0(2) . .
C10 C9 C17 119.7(2) 2_676 .
C11 C10 C9 119.7(2) . 2_676
C11 C10 C17 119.9(2) . .
C9 C10 C17 120.4(2) 2_676 .
C10 C11 C18 117.8(2) . .
C10 C11 C26 118.2(2) . 2_676
C18 C11 C26 124.0(2) . 2_676
C1 C12 C18 121.1(2) . .
C1 C12 H12 119.4 . .
C18 C12 H12 119.4 . .
C3 C13 C18 117.5(2) . .
C3 C13 C14 122.9(2) . .
C18 C13 C14 119.3(2) . .
C17 C14 C15 118.0(2) . .
C17 C14 C13 117.9(2) . .
C15 C14 C13 124.1(2) . .
C4 C15 C16 117.8(2) . .
C4 C15 C14 122.5(2) . .
C16 C15 C14 119.4(2) . .
C7 C16 C15 118.5(2) . .
C7 C16 C8 122.0(2) . .
C15 C16 C8 119.2(2) . .
C14 C17 C10 120.1(2) . .
C14 C17 C9 120.0(2) . .
C10 C17 C9 119.9(2) . .
C12 C18 C13 119.4(2) . .
C12 C18 C11 120.9(2) . .
C13 C18 C11 119.4(2) . .
O1 C19 H19A 109.5 . .
O1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O2 C20 H20A 109.5 . .
O2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C26 118.3(2) . .
C22 C21 C8 121.9(2) . .
C26 C21 C8 119.5(2) . .
C23 C22 C21 121.6(2) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C24 119.9(2) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C25 C24 C23 120.3(2) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 121.2(2) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C25 C26 C21 118.6(2) . .
C25 C26 C11 121.9(2) . 2_676
C21 C26 C11 119.2(2) . 2_676
C38 C27 O3 115.8(3) . .
C38 C27 C28 120.2(3) . .
O3 C27 C28 124.0(3) . .
C29 C28 C27 120.0(3) . .
C29 C28 H28 120 . .
C27 C28 H28 120 . .
C28 C29 C39 121.7(3) . .
C28 C29 H29 119.1 . .
C39 C29 H29 119.1 . .
C31 C30 C41 122.2(3) . .
C31 C30 H30 118.9 . .
C41 C30 H30 118.9 . .
C30 C31 C32 120.1(2) . .
C30 C31 H31 120 . .
C32 C31 H31 120 . .
O4 C32 C33 125.1(3) . .
O4 C32 C31 114.9(2) . .
C33 C32 C31 120.0(3) . .
C32 C33 C42 121.2(2) . .
C32 C33 H33 119.4 . .
C42 C33 H33 119.4 . .
C35 C34 C47 118.3(2) . .
C35 C34 C42 118.3(2) . .
C47 C34 C42 123.4(2) . .
C34 C35 C43 120.4(2) . .
C34 C35 C36 120.3(2) . 2_665
C43 C35 C36 119.4(2) . 2_665
C37 C36 C43 120.5(2) . .
C37 C36 C35 119.2(2) . 2_665
C43 C36 C35 120.3(2) . 2_665
C36 C37 C52 118.7(2) . 2_665
C36 C37 C44 117.6(2) . .
C52 C37 C44 123.6(2) 2_665 .
C27 C38 C44 121.0(3) . .
C27 C38 H38 119.5 . .
C44 C38 H38 119.5 . .
C29 C39 C44 117.9(2) . .
C29 C39 C40 122.0(2) . .
C44 C39 C40 119.5(2) . .
C43 C40 C41 118.5(2) . .
C43 C40 C39 117.7(2) . .
C41 C40 C39 123.7(2) . .
C30 C41 C42 117.6(2) . .
C30 C41 C40 122.1(2) . .
C42 C41 C40 119.8(2) . .
C33 C42 C41 119.0(2) . .
C33 C42 C34 121.9(2) . .
C41 C42 C34 118.7(2) . .
C40 C43 C35 119.5(2) . .
C40 C43 C36 120.1(2) . .
C35 C43 C36 120.3(2) . .
C38 C44 C39 119.1(2) . .
C38 C44 C37 121.0(2) . .
C39 C44 C37 119.5(2) . .
O3 C45 H45A 109.5 . .
O3 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O3 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O4 C46 H46A 109.5 . .
O4 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O4 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C52 118.3(2) . .
C48 C47 C34 122.4(2) . .
C52 C47 C34 118.7(2) . .
C49 C48 C47 121.9(2) . .
C49 C48 H48 119.1 . .
C47 C48 H48 119.1 . .
C48 C49 C50 120.0(2) . .
C48 C49 H49 120 . .
C50 C49 H49 120 . .
C51 C50 C49 119.8(2) . .
C51 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C50 C51 C52 121.9(2) . .
C50 C51 H51 119 . .
C52 C51 H51 119 . .
C51 C52 C47 118.1(2) . .
C51 C52 C37 122.0(2) . 2_665
C47 C52 C37 119.5(2) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.367(3) .
O1 C19 1.426(4) .
O2 C6 1.379(3) .
O2 C20 1.396(4) .
O3 C45 1.359(5) .
O3 C27 1.367(4) .
O4 C32 1.366(3) .
O4 C46 1.394(4) .
C1 C12 1.370(4) .
C1 C2 1.409(4) .
C2 C3 1.364(4) .
C2 H2 0.95 .
C3 C13 1.418(4) .
C3 H3 0.95 .
C4 C5 1.373(4) .
C4 C15 1.414(4) .
C4 H4 0.95 .
C5 C6 1.398(4) .
C5 H5 0.95 .
C6 C7 1.375(4) .
C7 C16 1.409(3) .
C7 H7 0.95 .
C8 C9 1.399(3) .
C8 C16 1.442(3) .
C8 C21 1.451(3) .
C9 C10 1.439(3) 2_676
C9 C17 1.440(3) .
C10 C11 1.400(3) .
C10 C9 1.439(3) 2_676
C10 C17 1.439(3) .
C11 C18 1.444(4) .
C11 C26 1.448(3) 2_676
C12 C18 1.415(3) .
C12 H12 0.95 .
C13 C18 1.420(3) .
C13 C14 1.446(3) .
C14 C17 1.396(3) .
C14 C15 1.442(3) .
C15 C16 1.427(3) .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 C22 1.417(3) .
C21 C26 1.418(3) .
C22 C23 1.371(4) .
C22 H22 0.95 .
C23 C24 1.391(4) .
C23 H23 0.95 .
C24 C25 1.373(4) .
C24 H24 0.95 .
C25 C26 1.415(3) .
C25 H25 0.95 .
C26 C11 1.448(3) 2_676
C27 C38 1.365(4) .
C27 C28 1.397(4) .
C28 C29 1.368(4) .
C28 H28 0.95 .
C29 C39 1.410(4) .
C29 H29 0.95 .
C30 C31 1.361(4) .
C30 C41 1.417(4) .
C30 H30 0.95 .
C31 C32 1.400(4) .
C31 H31 0.95 .
C32 C33 1.370(4) .
C33 C42 1.418(4) .
C33 H33 0.95 .
C34 C35 1.397(3) .
C34 C47 1.448(3) .
C34 C42 1.451(3) .
C35 C43 1.438(3) .
C35 C36 1.439(3) 2_665
C36 C37 1.395(3) .
C36 C43 1.438(3) .
C36 C35 1.439(3) 2_665
C37 C52 1.438(3) 2_665
C37 C44 1.451(3) .
C38 C44 1.413(4) .
C38 H38 0.95 .
C39 C44 1.420(4) .
C39 C40 1.450(3) .
C40 C43 1.400(3) .
C40 C41 1.436(4) .
C41 C42 1.422(3) .
C45 H45A 0.98 .
C45 H45B 0.98 .
C45 H45C 0.98 .
C46 H46A 0.98 .
C46 H46B 0.98 .
C46 H46C 0.98 .
C47 C48 1.409(3) .
C47 C52 1.419(3) .
C48 C49 1.369(4) .
C48 H48 0.95 .
C49 C50 1.389(4) .
C49 H49 0.95 .
C50 C51 1.365(4) .
C50 H50 0.95 .
C51 C52 1.417(3) .
C51 H51 0.95 .
C52 C37 1.438(3) 2_665
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
C19 O1 C1 C12 -4.8(4) . .
C19 O1 C1 C2 176.4(3) . .
O1 C1 C2 C3 179.1(3) . .
C12 C1 C2 C3 0.3(4) . .
C1 C2 C3 C13 0.3(4) . .
C15 C4 C5 C6 0.8(4) . .
C20 O2 C6 C7 -173.0(3) . .
C20 O2 C6 C5 9.5(4) . .
C4 C5 C6 C7 2.0(4) . .
C4 C5 C6 O2 179.4(3) . .
O2 C6 C7 C16 179.7(2) . .
C5 C6 C7 C16 -2.6(4) . .
C16 C8 C9 C10 161.6(2) . 2_676
C21 C8 C9 C10 -18.1(3) . 2_676
C16 C8 C9 C17 -18.7(3) . .
C21 C8 C9 C17 161.6(2) . .
C9 C10 C11 C18 160.6(2) 2_676 .
C17 C10 C11 C18 -19.2(3) . .
C9 C10 C11 C26 -18.9(3) 2_676 2_676
C17 C10 C11 C26 161.3(2) . 2_676
O1 C1 C12 C18 -179.4(2) . .
C2 C1 C12 C18 -0.6(4) . .
C2 C3 C13 C18 -0.4(4) . .
C2 C3 C13 C14 -173.6(3) . .
C3 C13 C14 C17 154.7(3) . .
C18 C13 C14 C17 -18.4(3) . .
C3 C13 C14 C15 -24.9(4) . .
C18 C13 C14 C15 161.9(2) . .
C5 C4 C15 C16 -2.9(4) . .
C5 C4 C15 C14 -175.8(3) . .
C17 C14 C15 C4 153.6(3) . .
C13 C14 C15 C4 -26.8(4) . .
C17 C14 C15 C16 -19.1(3) . .
C13 C14 C15 C16 160.5(2) . .
C6 C7 C16 C15 0.4(4) . .
C6 C7 C16 C8 174.6(2) . .
C4 C15 C16 C7 2.3(4) . .
C14 C15 C16 C7 175.3(2) . .
C4 C15 C16 C8 -172.1(2) . .
C14 C15 C16 C8 0.9(4) . .
C9 C8 C16 C7 -156.3(2) . .
C21 C8 C16 C7 23.4(4) . .
C9 C8 C16 C15 17.9(3) . .
C21 C8 C16 C15 -162.4(2) . .
C15 C14 C17 C10 -161.2(2) . .
C13 C14 C17 C10 19.2(3) . .
C15 C14 C17 C9 18.6(3) . .
C13 C14 C17 C9 -161.1(2) . .
C11 C10 C17 C14 -0.3(4) . .
C9 C10 C17 C14 179.9(2) 2_676 .
C11 C10 C17 C9 179.9(2) . .
C9 C10 C17 C9 0.2(4) 2_676 .
C8 C9 C17 C14 0.3(4) . .
C10 C9 C17 C14 -179.9(2) 2_676 .
C8 C9 C17 C10 -179.9(2) . .
C10 C9 C17 C10 -0.2(4) 2_676 .
C1 C12 C18 C13 0.5(4) . .
C1 C12 C18 C11 174.9(2) . .
C3 C13 C18 C12 0.0(4) . .
C14 C13 C18 C12 173.5(2) . .
C3 C13 C18 C11 -174.5(2) . .
C14 C13 C18 C11 -1.0(4) . .
C10 C11 C18 C12 -154.7(2) . .
C26 C11 C18 C12 24.8(4) 2_676 .
C10 C11 C18 C13 19.7(3) . .
C26 C11 C18 C13 -160.8(2) 2_676 .
C9 C8 C21 C22 -155.8(2) . .
C16 C8 C21 C22 24.5(4) . .
C9 C8 C21 C26 18.0(3) . .
C16 C8 C21 C26 -161.8(2) . .
C26 C21 C22 C23 1.4(4) . .
C8 C21 C22 C23 175.2(2) . .
C21 C22 C23 C24 -1.9(4) . .
C22 C23 C24 C25 0.5(4) . .
C23 C24 C25 C26 1.4(4) . .
C24 C25 C26 C21 -1.8(4) . .
C24 C25 C26 C11 -175.6(2) . 2_676
C22 C21 C26 C25 0.4(3) . .
C8 C21 C26 C25 -173.6(2) . .
C22 C21 C26 C11 174.4(2) . 2_676
C8 C21 C26 C11 0.4(3) . 2_676
C45 O3 C27 C38 -147.5(3) . .
C45 O3 C27 C28 33.7(5) . .
C38 C27 C28 C29 -0.6(5) . .
O3 C27 C28 C29 178.2(3) . .
C27 C28 C29 C39 -0.4(5) . .
C41 C30 C31 C32 -0.6(5) . .
C46 O4 C32 C33 3.5(5) . .
C46 O4 C32 C31 179.9(3) . .
C30 C31 C32 O4 -177.9(3) . .
C30 C31 C32 C33 -1.3(5) . .
O4 C32 C33 C42 177.6(3) . .
C31 C32 C33 C42 1.4(4) . .
C47 C34 C35 C43 -161.7(2) . .
C42 C34 C35 C43 17.3(3) . .
C47 C34 C35 C36 18.5(3) . 2_665
C42 C34 C35 C36 -162.5(2) . 2_665
C43 C36 C37 C52 -160.9(2) . 2_665
C35 C36 C37 C52 18.3(3) 2_665 2_665
C43 C36 C37 C44 18.4(4) . .
C35 C36 C37 C44 -162.3(2) 2_665 .
O3 C27 C38 C44 -178.2(3) . .
C28 C27 C38 C44 0.7(5) . .
C28 C29 C39 C44 1.3(4) . .
C28 C29 C39 C40 172.6(3) . .
C29 C39 C40 C43 -153.3(3) . .
C44 C39 C40 C43 17.9(4) . .
C29 C39 C40 C41 26.6(4) . .
C44 C39 C40 C41 -162.2(2) . .
C31 C30 C41 C42 2.4(4) . .
C31 C30 C41 C40 174.2(3) . .
C43 C40 C41 C30 -153.6(3) . .
C39 C40 C41 C30 26.5(4) . .
C43 C40 C41 C42 18.0(4) . .
C39 C40 C41 C42 -161.8(2) . .
C32 C33 C42 C41 0.5(4) . .
C32 C33 C42 C34 -172.8(3) . .
C30 C41 C42 C33 -2.3(4) . .
C40 C41 C42 C33 -174.3(2) . .
C30 C41 C42 C34 171.2(2) . .
C40 C41 C42 C34 -0.8(4) . .
C35 C34 C42 C33 156.6(2) . .
C47 C34 C42 C33 -24.5(4) . .
C35 C34 C42 C41 -16.7(3) . .
C47 C34 C42 C41 162.2(2) . .
C41 C40 C43 C35 -17.7(3) . .
C39 C40 C43 C35 162.2(2) . .
C41 C40 C43 C36 162.4(2) . .
C39 C40 C43 C36 -17.7(4) . .
C34 C35 C43 C40 0.0(4) . .
C36 C35 C43 C40 179.8(2) 2_665 .
C34 C35 C43 C36 179.9(2) . .
C36 C35 C43 C36 -0.3(4) 2_665 .
C37 C36 C43 C40 -0.5(4) . .
C35 C36 C43 C40 -179.8(2) 2_665 .
C37 C36 C43 C35 179.6(2) . .
C35 C36 C43 C35 0.3(4) 2_665 .
C27 C38 C44 C39 0.2(4) . .
C27 C38 C44 C37 -172.2(3) . .
C29 C39 C44 C38 -1.2(4) . .
C40 C39 C44 C38 -172.7(2) . .
C29 C39 C44 C37 171.4(2) . .
C40 C39 C44 C37 -0.1(4) . .
C36 C37 C44 C38 154.5(2) . .
C52 C37 C44 C38 -26.2(4) 2_665 .
C36 C37 C44 C39 -17.9(4) . .
C52 C37 C44 C39 161.4(2) 2_665 .
C35 C34 C47 C48 153.9(2) . .
C42 C34 C47 C48 -25.0(4) . .
C35 C34 C47 C52 -17.3(3) . .
C42 C34 C47 C52 163.8(2) . .
C52 C47 C48 C49 -0.9(4) . .
C34 C47 C48 C49 -172.1(2) . .
C47 C48 C49 C50 1.3(4) . .
C48 C49 C50 C51 -0.7(4) . .
C49 C50 C51 C52 -0.3(4) . .
C50 C51 C52 C47 0.7(4) . .
C50 C51 C52 C37 173.4(3) . 2_665
C48 C47 C52 C51 -0.1(4) . .
C34 C47 C52 C51 171.5(2) . .
C48 C47 C52 C37 -173.0(2) . 2_665
C34 C47 C52 C37 -1.4(4) . 2_665
