#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2223370.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223370
loop_
_publ_author_name
'Bariamis, Stavros E.'
'Magoulas, George E.'
'Athanassopoulos, Constantinos M.'
'Papaioannou, Dionissios'
'Manos, Manolis J.'
'Nastopoulos, Vassilios'
_publ_section_title
;
(2E,4E,6E)-3-Methyl-7-(pyren-1-yl)octa-2,4,6-trienoic
acid
;
_journal_coeditor_code FJ2242
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first o2580
_journal_volume 65
_journal_year 2009
_chemical_formula_iupac 'C25 H20 O2'
_chemical_formula_moiety 'C25 H20 O2'
_chemical_formula_sum 'C25 H20 O2'
_chemical_formula_weight 352.41
_chemical_name_systematic
;
(2E,4E,6E)-3-Methyl-7-(pyren-1-yl)octa-2,4,6-trienoic acid
;
_space_group_IT_number 2
_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
_audit_creation_method SHELXL-97
_cell_angle_alpha 97.086(7)
_cell_angle_beta 93.003(8)
_cell_angle_gamma 97.574(7)
_cell_formula_units_Z 4
_cell_length_a 7.5751(7)
_cell_length_b 8.5466(7)
_cell_length_c 28.458(3)
_cell_measurement_reflns_used 4369
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.2450
_cell_measurement_theta_min 3.0275
_cell_volume 1808.0(3)
_computing_cell_refinement 'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection 'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction 'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and publCIF (Westrip, 2009)
;
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method '\w and \f'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'Enhance (Mo) X-ray source'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.1089
_diffrn_reflns_av_sigmaI/netI 0.1164
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_number 22799
_diffrn_reflns_theta_full 25.00
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_min 3.03
_exptl_absorpt_coefficient_mu 0.081
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.295
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 744
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.17
_exptl_crystal_size_min 0.14
_refine_diff_density_max 0.330
_refine_diff_density_min -0.354
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.003
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 497
_refine_ls_number_reflns 6284
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.003
_refine_ls_R_factor_all 0.1270
_refine_ls_R_factor_gt 0.0664
_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/[\s^2^(Fo^2^)+(0.0717P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1415
_refine_ls_wR_factor_ref 0.1601
_reflns_number_gt 3448
_reflns_number_total 6284
_reflns_threshold_expression I>2\s(I)
_[local]_cod_data_source_file fj2242.cif
_[local]_cod_data_source_block I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana
;
_cod_database_code 2223370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1A 0.0508(4) 0.8362(4) 0.45141(12) 0.0247(8) Uani d . 1
C C1B 0.4808(4) 1.3280(4) 0.44843(11) 0.0243(8) Uani d . 1
C C2A 0.0917(4) 0.7231(4) 0.41240(11) 0.0247(8) Uani d . 1
H H2A 0.1673 0.7649 0.3909 0.030 Uiso calc R 1
C C2B 0.4635(4) 1.2089(4) 0.40651(11) 0.0259(8) Uani d . 1
H H2B 0.4067 1.2354 0.3794 0.031 Uiso calc R 1
C C3A 0.0344(4) 0.5659(4) 0.40331(11) 0.0225(8) Uani d . 1
C C3B 0.5198(4) 1.0650(4) 0.40221(11) 0.0241(8) Uani d . 1
C C4A 0.0898(4) 0.4799(4) 0.36041(11) 0.0233(8) Uani d . 1
H H4A 0.1564 0.5400 0.3407 0.028 Uiso calc R 1
C C4B 0.4895(4) 0.9708(4) 0.35600(11) 0.0249(8) Uani d . 1
H H4B 0.4385 1.0179 0.3319 0.030 Uiso calc R 1
C C5A 0.0542(4) 0.3227(4) 0.34658(11) 0.0225(8) Uani d . 1
H H5A -0.0107 0.2600 0.3660 0.027 Uiso calc R 1
C C5B 0.5275(4) 0.8214(4) 0.34422(11) 0.0239(8) Uani d . 1
H H5B 0.5766 0.7701 0.3677 0.029 Uiso calc R 1
C C6A 0.1115(4) 0.2460(4) 0.30317(11) 0.0243(8) Uani d . 1
H H6A 0.1718 0.3113 0.2836 0.029 Uiso calc R 1
C C6B 0.4949(4) 0.7392(4) 0.29682(11) 0.0254(8) Uani d . 1
H H6B 0.4503 0.7952 0.2739 0.030 Uiso calc R 1
C C7A 0.0858(4) 0.0887(4) 0.28832(11) 0.0210(7) Uani d . 1
C C7B 0.5226(4) 0.5888(4) 0.28218(11) 0.0231(8) Uani d . 1
C C8A -0.0034(5) -0.0307(4) 0.31727(11) 0.0316(9) Uani d . 1
H H8A1 0.0530 -0.0133 0.3488 0.047 Uiso calc R 1
H H8A2 0.0071 -0.1363 0.3028 0.047 Uiso calc R 1
H H8A3 -0.1274 -0.0186 0.3186 0.047 Uiso calc R 1
C C8B 0.5888(4) 0.4862(4) 0.31719(11) 0.0275(8) Uani d . 1
H H8B1 0.7114 0.5246 0.3273 0.041 Uiso calc R 1
H H8B2 0.5788 0.3781 0.3023 0.041 Uiso calc R 1
H H8B3 0.5180 0.4909 0.3442 0.041 Uiso calc R 1
C C9A -0.0803(5) 0.4746(4) 0.43400(12) 0.0331(9) Uani d . 1
H H9A1 -0.0110 0.4082 0.4500 0.050 Uiso calc R 1
H H9A2 -0.1771 0.4092 0.4149 0.050 Uiso calc R 1
H H9A3 -0.1272 0.5471 0.4570 0.050 Uiso calc R 1
C C9B 0.6137(5) 0.9991(4) 0.44129(12) 0.0375(10) Uani d . 1
H H9B1 0.6380 1.0790 0.4685 0.056 Uiso calc R 1
H H9B2 0.7240 0.9680 0.4309 0.056 Uiso calc R 1
H H9B3 0.5394 0.9081 0.4496 0.056 Uiso calc R 1
C C10A 0.1586(4) 0.0308(4) 0.24283(10) 0.0202(7) Uani d . 1
C C10B 0.4752(4) 0.5222(4) 0.23171(11) 0.0209(7) Uani d . 1
C C11A 0.0509(4) -0.0710(4) 0.20581(11) 0.0195(7) Uani d . 1
C C11B 0.5854(4) 0.4329(4) 0.20344(11) 0.0190(7) Uani d . 1
C C12A -0.1353(4) -0.1213(4) 0.20822(11) 0.0216(8) Uani d . 1
H H12A -0.1895 -0.0907 0.2358 0.026 Uiso calc R 1
C C12B 0.7587(4) 0.4024(4) 0.22032(11) 0.0230(8) Uani d . 1
H H12B 0.8021 0.4440 0.2511 0.028 Uiso calc R 1
C C13A -0.2351(4) -0.2122(4) 0.17156(11) 0.0230(8) Uani d . 1
H H13A -0.3552 -0.2448 0.1750 0.028 Uiso calc R 1
C C13B 0.8592(4) 0.3159(4) 0.19311(11) 0.0243(8) Uani d . 1
H H13B 0.9677 0.2951 0.2061 0.029 Uiso calc R 1
C C14A -0.1619(4) -0.2593(4) 0.12809(11) 0.0214(8) Uani d . 1
C C14B 0.8048(4) 0.2547(4) 0.14485(11) 0.0228(8) Uani d . 1
C C15A -0.2625(4) -0.3479(4) 0.08916(11) 0.0235(8) Uani d . 1
H H15A -0.3826 -0.3830 0.0918 0.028 Uiso calc R 1
C C15B 0.9078(4) 0.1650(4) 0.11602(11) 0.0258(8) Uani d . 1
H H15B 1.0170 0.1434 0.1282 0.031 Uiso calc R 1
C C16A -0.1880(4) -0.3848(4) 0.04670(11) 0.0276(8) Uani d . 1
H H16A -0.2586 -0.4422 0.0209 0.033 Uiso calc R 1
C C16B 0.8500(4) 0.1080(4) 0.06972(12) 0.0300(9) Uani d . 1
H H16B 0.9202 0.0480 0.0510 0.036 Uiso calc R 1
C C17A -0.0082(4) -0.3366(4) 0.04229(11) 0.0268(8) Uani d . 1
H H17A 0.0408 -0.3618 0.0135 0.032 Uiso calc R 1
C C17B 0.6881(5) 0.1392(4) 0.05074(12) 0.0293(8) Uani d . 1
H H17B 0.6503 0.0989 0.0195 0.035 Uiso calc R 1
C C18A 0.0999(4) -0.2508(4) 0.08053(11) 0.0220(8) Uani d . 1
C C18B 0.5813(4) 0.2301(4) 0.07801(11) 0.0232(8) Uani d . 1
C C19A 0.2858(4) -0.2031(4) 0.07779(11) 0.0255(8) Uani d . 1
H H19A 0.3387 -0.2341 0.0500 0.031 Uiso calc R 1
C C19B 0.4127(4) 0.2657(4) 0.05942(12) 0.0270(8) Uani d . 1
H H19B 0.3738 0.2283 0.0280 0.032 Uiso calc R 1
C C20A 0.3873(4) -0.1144(4) 0.11424(11) 0.0254(8) Uani d . 1
H H20A 0.5081 -0.0840 0.1110 0.030 Uiso calc R 1
C C20B 0.3109(4) 0.3511(4) 0.08627(11) 0.0246(8) Uani d . 1
H H20B 0.2038 0.3735 0.0730 0.030 Uiso calc R 1
C C21A 0.3126(4) -0.0664(4) 0.15760(11) 0.0209(7) Uani d . 1
C C21B 0.3634(4) 0.4090(4) 0.13516(11) 0.0218(8) Uani d . 1
C C22A 0.4134(4) 0.0312(4) 0.19507(11) 0.0222(7) Uani d . 1
H H22A 0.5341 0.0638 0.1924 0.027 Uiso calc R 1
C C22B 0.2594(4) 0.4966(4) 0.16391(11) 0.0238(8) Uani d . 1
H H22B 0.1513 0.5194 0.1513 0.029 Uiso calc R 1
C C23A 0.3358(4) 0.0796(4) 0.23598(11) 0.0214(8) Uani d . 1
H H23A 0.4052 0.1477 0.2600 0.026 Uiso calc R 1
C C23B 0.3125(4) 0.5504(4) 0.21052(11) 0.0230(8) Uani d . 1
H H23B 0.2384 0.6075 0.2288 0.028 Uiso calc R 1
C C24A 0.1296(4) -0.1163(4) 0.16294(11) 0.0194(7) Uani d . 1
C C24B 0.5297(4) 0.3771(4) 0.15525(11) 0.0189(7) Uani d . 1
C C25A 0.0224(4) -0.2094(4) 0.12396(11) 0.0195(7) Uani d . 1
C C25B 0.6370(4) 0.2868(4) 0.12604(11) 0.0210(7) Uani d . 1
O O1A -0.0314(3) 0.8043(3) 0.48587(8) 0.0293(6) Uani d . 1
O O1B 0.5355(3) 1.3133(3) 0.48846(8) 0.0316(6) Uani d . 1
O O2A 0.1129(3) 0.9852(3) 0.44623(8) 0.0320(6) Uani d D 1
H H2A1 0.092(5) 1.054(4) 0.4701(10) 0.048 Uiso d D 1
O O2B 0.4270(3) 1.4636(3) 0.43819(8) 0.0342(6) Uani d D 1
H H2B1 0.443(5) 1.520(4) 0.4655(8) 0.051 Uiso d D 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1A 0.032(2) 0.019(2) 0.0256(19) 0.0097(16) 0.0007(15) 0.0053(16)
C1B 0.0243(18) 0.026(2) 0.0222(19) 0.0010(16) 0.0056(14) 0.0036(16)
C2A 0.0261(18) 0.024(2) 0.0265(19) 0.0080(16) 0.0072(14) 0.0059(16)
C2B 0.0264(19) 0.028(2) 0.0233(18) 0.0018(16) 0.0009(14) 0.0070(16)
C3A 0.0234(18) 0.019(2) 0.0263(19) 0.0057(15) 0.0008(14) 0.0034(16)
C3B 0.0202(18) 0.028(2) 0.0245(18) -0.0003(15) 0.0030(14) 0.0066(16)
C4A 0.0213(18) 0.026(2) 0.0245(18) 0.0070(15) 0.0061(13) 0.0064(16)
C4B 0.0233(18) 0.028(2) 0.0246(18) 0.0052(16) 0.0005(14) 0.0068(16)
C5A 0.0236(18) 0.020(2) 0.0232(18) 0.0024(15) 0.0013(13) 0.0013(15)
C5B 0.0217(18) 0.028(2) 0.0235(18) 0.0035(16) 0.0037(13) 0.0086(16)
C6A 0.0230(18) 0.029(2) 0.0230(18) 0.0053(16) 0.0030(14) 0.0065(16)
C6B 0.0232(18) 0.027(2) 0.0270(19) 0.0063(16) 0.0012(14) 0.0061(16)
C7A 0.0216(18) 0.020(2) 0.0232(18) 0.0058(15) 0.0032(13) 0.0058(15)
C7B 0.0204(18) 0.022(2) 0.0284(19) 0.0025(15) 0.0036(14) 0.0071(16)
C8A 0.039(2) 0.031(2) 0.0238(19) 0.0009(18) 0.0032(15) 0.0039(17)
C8B 0.034(2) 0.022(2) 0.0266(19) 0.0045(16) 0.0013(15) 0.0047(16)
C9A 0.038(2) 0.034(2) 0.0271(19) 0.0027(18) 0.0068(16) 0.0025(17)
C9B 0.047(2) 0.035(2) 0.031(2) 0.0151(19) -0.0033(17) -0.0005(18)
C10A 0.0211(18) 0.0209(19) 0.0197(17) 0.0050(15) 0.0022(13) 0.0047(15)
C10B 0.0226(18) 0.0126(18) 0.0274(19) 0.0003(14) 0.0008(14) 0.0054(15)
C11A 0.0235(18) 0.0146(18) 0.0222(18) 0.0061(15) 0.0023(13) 0.0054(14)
C11B 0.0196(17) 0.0115(18) 0.0261(18) -0.0002(14) 0.0041(13) 0.0054(14)
C12A 0.0225(18) 0.023(2) 0.0219(18) 0.0086(15) 0.0061(14) 0.0055(15)
C12B 0.0250(18) 0.020(2) 0.0225(18) 0.0004(15) -0.0018(14) 0.0031(15)
C13A 0.0198(17) 0.024(2) 0.0272(19) 0.0036(15) 0.0039(14) 0.0082(16)
C13B 0.0185(18) 0.024(2) 0.033(2) 0.0057(15) -0.0005(14) 0.0095(16)
C14A 0.0252(19) 0.0176(19) 0.0230(18) 0.0067(15) 0.0013(14) 0.0051(15)
C14B 0.0243(18) 0.0164(19) 0.0290(19) 0.0022(15) 0.0042(14) 0.0078(15)
C15A 0.0220(18) 0.0181(19) 0.0304(19) -0.0004(15) 0.0012(14) 0.0065(15)
C15B 0.0265(19) 0.022(2) 0.031(2) 0.0061(16) 0.0046(15) 0.0095(16)
C16A 0.031(2) 0.023(2) 0.027(2) 0.0039(16) -0.0041(15) 0.0002(16)
C16B 0.036(2) 0.023(2) 0.034(2) 0.0096(17) 0.0126(16) 0.0063(17)
C17A 0.035(2) 0.024(2) 0.0223(19) 0.0089(17) 0.0054(15) 0.0011(15)
C17B 0.041(2) 0.020(2) 0.0261(19) 0.0025(17) 0.0035(16) 0.0016(16)
C18A 0.0287(19) 0.0161(19) 0.0232(18) 0.0075(15) 0.0033(14) 0.0055(15)
C18B 0.0280(19) 0.0159(19) 0.0265(19) -0.0014(15) 0.0048(14) 0.0094(15)
C19A 0.0272(19) 0.027(2) 0.0260(19) 0.0119(16) 0.0093(14) 0.0081(16)
C19B 0.030(2) 0.023(2) 0.0264(19) -0.0019(16) -0.0045(15) 0.0058(16)
C20A 0.0243(18) 0.024(2) 0.031(2) 0.0096(16) 0.0095(15) 0.0082(16)
C20B 0.0233(18) 0.024(2) 0.0276(19) 0.0026(16) -0.0025(14) 0.0098(16)
C21A 0.0213(18) 0.0156(18) 0.0270(18) 0.0066(15) 0.0024(14) 0.0039(15)
C21B 0.0199(18) 0.0172(19) 0.0290(19) 0.0014(15) 0.0028(14) 0.0069(15)
C22A 0.0210(17) 0.0177(19) 0.0288(19) 0.0021(15) 0.0042(14) 0.0065(15)
C22B 0.0197(18) 0.020(2) 0.033(2) 0.0044(15) -0.0021(14) 0.0090(16)
C23A 0.0244(19) 0.0125(18) 0.0265(18) 0.0000(15) -0.0014(14) 0.0033(15)
C23B 0.0218(18) 0.0185(19) 0.0298(19) 0.0048(15) 0.0058(14) 0.0043(15)
C24A 0.0214(18) 0.0129(18) 0.0252(18) 0.0048(14) 0.0019(14) 0.0054(14)
C24B 0.0193(17) 0.0132(18) 0.0234(18) -0.0029(14) 0.0020(13) 0.0053(14)
C25A 0.0191(17) 0.0175(19) 0.0237(18) 0.0078(14) 0.0022(13) 0.0039(14)
C25B 0.0228(18) 0.0172(19) 0.0241(18) 0.0020(15) 0.0034(14) 0.0069(15)
O1A 0.0414(15) 0.0224(14) 0.0251(13) 0.0043(11) 0.0091(11) 0.0046(11)
O1B 0.0459(15) 0.0258(15) 0.0243(13) 0.0077(12) 0.0023(11) 0.0046(11)
O2A 0.0435(15) 0.0201(15) 0.0322(15) 0.0027(12) 0.0114(11) 0.0006(11)
O2B 0.0466(15) 0.0243(15) 0.0321(14) 0.0122(12) -0.0023(12) -0.0007(11)
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
O1A C1A O2A 121.5(3)
O1A C1A C2A 126.4(3)
O2A C1A C2A 112.1(3)
O1B C1B O2B 121.5(3)
O1B C1B C2B 127.2(3)
O2B C1B C2B 111.2(3)
C3A C2A C1A 128.4(3)
C3A C2A H2A 115.8
C1A C2A H2A 115.8
C3B C2B C1B 127.9(3)
C3B C2B H2B 116.0
C1B C2B H2B 116.0
C2A C3A C4A 117.5(3)
C2A C3A C9A 124.5(3)
C4A C3A C9A 118.0(3)
C2B C3B C4B 116.8(3)
C2B C3B C9B 124.7(3)
C4B C3B C9B 118.5(3)
C5A C4A C3A 126.3(3)
C5A C4A H4A 116.8
C3A C4A H4A 116.8
C5B C4B C3B 126.8(3)
C5B C4B H4B 116.6
C3B C4B H4B 116.6
C4A C5A C6A 123.2(3)
C4A C5A H5A 118.4
C6A C5A H5A 118.4
C4B C5B C6B 122.3(3)
C4B C5B H5B 118.8
C6B C5B H5B 118.8
C7A C6A C5A 126.0(3)
C7A C6A H6A 117.0
C5A C6A H6A 117.0
C7B C6B C5B 126.5(3)
C7B C6B H6B 116.8
C5B C6B H6B 116.8
C6A C7A C10A 118.3(3)
C6A C7A C8A 122.5(3)
C10A C7A C8A 119.1(3)
C6B C7B C10B 118.7(3)
C6B C7B C8B 120.6(3)
C10B C7B C8B 120.6(3)
C7A C8A H8A1 109.5
C7A C8A H8A2 109.5
H8A1 C8A H8A2 109.5
C7A C8A H8A3 109.5
H8A1 C8A H8A3 109.5
H8A2 C8A H8A3 109.5
C7B C8B H8B1 109.5
C7B C8B H8B2 109.5
H8B1 C8B H8B2 109.5
C7B C8B H8B3 109.5
H8B1 C8B H8B3 109.5
H8B2 C8B H8B3 109.5
C3A C9A H9A1 109.5
C3A C9A H9A2 109.5
H9A1 C9A H9A2 109.5
C3A C9A H9A3 109.5
H9A1 C9A H9A3 109.5
H9A2 C9A H9A3 109.5
C3B C9B H9B1 109.5
C3B C9B H9B2 109.5
H9B1 C9B H9B2 109.5
C3B C9B H9B3 109.5
H9B1 C9B H9B3 109.5
H9B2 C9B H9B3 109.5
C23A C10A C11A 119.0(3)
C23A C10A C7A 118.9(3)
C11A C10A C7A 122.1(3)
C23B C10B C11B 118.0(3)
C23B C10B C7B 118.2(3)
C11B C10B C7B 123.8(3)
C24A C11A C10A 118.4(3)
C24A C11A C12A 118.0(3)
C10A C11A C12A 123.5(3)
C24B C11B C10B 119.5(3)
C24B C11B C12B 117.1(3)
C10B C11B C12B 123.3(3)
C13A C12A C11A 121.9(3)
C13A C12A H12A 119.1
C11A C12A H12A 119.1
C13B C12B C11B 122.2(3)
C13B C12B H12B 118.9
C11B C12B H12B 118.9
C12A C13A C14A 121.9(3)
C12A C13A H13A 119.0
C14A C13A H13A 119.0
C12B C13B C14B 121.9(3)
C12B C13B H13B 119.0
C14B C13B H13B 119.0
C15A C14A C13A 123.3(3)
C15A C14A C25A 118.8(3)
C13A C14A C25A 118.0(3)
C15B C14B C25B 119.4(3)
C15B C14B C13B 122.7(3)
C25B C14B C13B 117.9(3)
C16A C15A C14A 121.5(3)
C16A C15A H15A 119.3
C14A C15A H15A 119.3
C16B C15B C14B 120.8(3)
C16B C15B H15B 119.6
C14B C15B H15B 119.6
C15A C16A C17A 120.2(3)
C15A C16A H16A 119.9
C17A C16A H16A 119.9
C15B C16B C17B 120.6(3)
C15B C16B H16B 119.7
C17B C16B H16B 119.7
C16A C17A C18A 120.8(3)
C16A C17A H17A 119.6
C18A C17A H17A 119.6
C16B C17B C18B 120.8(3)
C16B C17B H17B 119.6
C18B C17B H17B 119.6
C17A C18A C25A 119.1(3)
C17A C18A C19A 122.4(3)
C25A C18A C19A 118.5(3)
C17B C18B C25B 119.3(3)
C17B C18B C19B 122.3(3)
C25B C18B C19B 118.3(3)
C20A C19A C18A 121.9(3)
C20A C19A H19A 119.1
C18A C19A H19A 119.1
C20B C19B C18B 121.5(3)
C20B C19B H19B 119.3
C18B C19B H19B 119.3
C19A C20A C21A 121.0(3)
C19A C20A H20A 119.5
C21A C20A H20A 119.5
C19B C20B C21B 121.4(3)
C19B C20B H20B 119.3
C21B C20B H20B 119.3
C22A C21A C24A 118.6(3)
C22A C21A C20A 121.9(3)
C24A C21A C20A 119.5(3)
C22B C21B C24B 118.2(3)
C22B C21B C20B 122.5(3)
C24B C21B C20B 119.2(3)
C23A C22A C21A 120.5(3)
C23A C22A H22A 119.7
C21A C22A H22A 119.7
C23B C22B C21B 121.3(3)
C23B C22B H22B 119.3
C21B C22B H22B 119.3
C22A C23A C10A 122.5(3)
C22A C23A H23A 118.7
C10A C23A H23A 118.7
C22B C23B C10B 122.3(3)
C22B C23B H23B 118.8
C10B C23B H23B 118.8
C21A C24A C11A 120.9(3)
C21A C24A C25A 119.2(3)
C11A C24A C25A 119.9(3)
C11B C24B C25B 120.8(3)
C11B C24B C21B 120.6(3)
C25B C24B C21B 118.6(3)
C14A C25A C18A 119.7(3)
C14A C25A C24A 120.4(3)
C18A C25A C24A 119.9(3)
C18B C25B C24B 121.0(3)
C18B C25B C14B 119.1(3)
C24B C25B C14B 120.0(3)
C1A O2A H2A1 113(2)
C1B O2B H2B1 101(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1A O1A 1.228(4)
C1A O2A 1.327(4)
C1A C2A 1.454(4)
C1B O1B 1.218(4)
C1B O2B 1.338(4)
C1B C2B 1.458(4)
C2A C3A 1.345(4)
C2A H2A 0.9300
C2B C3B 1.347(4)
C2B H2B 0.9300
C3A C4A 1.456(4)
C3A C9A 1.482(5)
C3B C4B 1.445(4)
C3B C9B 1.496(4)
C4A C5A 1.340(4)
C4A H4A 0.9300
C4B C5B 1.352(4)
C4B H4B 0.9300
C5A C6A 1.441(4)
C5A H5A 0.9300
C5B C6B 1.435(4)
C5B H5B 0.9300
C6A C7A 1.344(4)
C6A H6A 0.9300
C6B C7B 1.348(4)
C6B H6B 0.9300
C7A C10A 1.488(4)
C7A C8A 1.504(4)
C7B C10B 1.485(4)
C7B C8B 1.514(4)
C8A H8A1 0.9600
C8A H8A2 0.9600
C8A H8A3 0.9600
C8B H8B1 0.9600
C8B H8B2 0.9600
C8B H8B3 0.9600
C9A H9A1 0.9600
C9A H9A2 0.9600
C9A H9A3 0.9600
C9B H9B1 0.9600
C9B H9B2 0.9600
C9B H9B3 0.9600
C10A C23A 1.384(4)
C10A C11A 1.424(4)
C10B C23B 1.406(4)
C10B C11B 1.419(4)
C11A C24A 1.419(4)
C11A C12A 1.427(4)
C11B C24B 1.418(4)
C11B C12B 1.442(4)
C12A C13A 1.351(4)
C12A H12A 0.9300
C12B C13B 1.340(4)
C12B H12B 0.9300
C13A C14A 1.417(4)
C13A H13A 0.9300
C13B C14B 1.427(4)
C13B H13B 0.9300
C14A C15A 1.390(4)
C14A C25A 1.421(4)
C14B C15B 1.392(4)
C14B C25B 1.426(4)
C15A C16A 1.379(4)
C15A H15A 0.9300
C15B C16B 1.375(4)
C15B H15B 0.9300
C16A C17A 1.387(4)
C16A H16A 0.9300
C16B C17B 1.385(4)
C16B H16B 0.9300
C17A C18A 1.395(4)
C17A H17A 0.9300
C17B C18B 1.395(4)
C17B H17B 0.9300
C18A C25A 1.421(4)
C18A C19A 1.423(4)
C18B C25B 1.415(4)
C18B C19B 1.441(4)
C19A C20A 1.346(4)
C19A H19A 0.9300
C19B C20B 1.335(4)
C19B H19B 0.9300
C20A C21A 1.422(4)
C20A H20A 0.9300
C20B C21B 1.435(4)
C20B H20B 0.9300
C21A C22A 1.394(4)
C21A C24A 1.418(4)
C21B C22B 1.387(4)
C21B C24B 1.429(4)
C22A C23A 1.374(4)
C22A H22A 0.9300
C22B C23B 1.370(4)
C22B H22B 0.9300
C23A H23A 0.9300
C23B H23B 0.9300
C24A C25A 1.429(4)
C24B C25B 1.423(4)
O2A H2A1 0.876(18)
O2B H2B1 0.858(18)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2A H2A1 O1A 2_576 0.876(18) 1.756(19) 2.629(3) 174(4)
O2B H2B1 O1B 2_686 0.858(18) 1.79(2) 2.624(3) 162(4)
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
O1A C1A C2A C3A 7.5(5)
O2A C1A C2A C3A -172.4(3)
O1B C1B C2B C3B -7.0(6)
O2B C1B C2B C3B 173.2(3)
C1A C2A C3A C4A 177.5(3)
C1A C2A C3A C9A -2.7(5)
C1B C2B C3B C4B -178.5(3)
C1B C2B C3B C9B 0.1(6)
C2A C3A C4A C5A 176.4(3)
C9A C3A C4A C5A -3.4(5)
C2B C3B C4B C5B -176.9(3)
C9B C3B C4B C5B 4.4(5)
C3A C4A C5A C6A 179.1(3)
C3B C4B C5B C6B -178.8(3)
C4A C5A C6A C7A 177.3(3)
C4B C5B C6B C7B -177.5(3)
C5A C6A C7A C10A -178.6(3)
C5A C6A C7A C8A -2.3(5)
C5B C6B C7B C10B 178.1(3)
C5B C6B C7B C8B 2.2(5)
C6A C7A C10A C23A 51.1(4)
C8A C7A C10A C23A -125.3(3)
C6A C7A C10A C11A -127.8(3)
C8A C7A C10A C11A 55.8(4)
C6B C7B C10B C23B -43.4(4)
C8B C7B C10B C23B 132.5(3)
C6B C7B C10B C11B 136.0(3)
C8B C7B C10B C11B -48.1(4)
C23A C10A C11A C24A -1.0(4)
C7A C10A C11A C24A 177.9(3)
C23A C10A C11A C12A -176.6(3)
C7A C10A C11A C12A 2.3(5)
C23B C10B C11B C24B 0.7(5)
C7B C10B C11B C24B -178.8(3)
C23B C10B C11B C12B 177.0(3)
C7B C10B C11B C12B -2.4(5)
C24A C11A C12A C13A 1.4(4)
C10A C11A C12A C13A 177.0(3)
C24B C11B C12B C13B -4.5(5)
C10B C11B C12B C13B 179.1(3)
C11A C12A C13A C14A -1.8(5)
C11B C12B C13B C14B 3.0(5)
C12A C13A C14A C15A -177.6(3)
C12A C13A C14A C25A 0.7(4)
C12B C13B C14B C15B 179.8(3)
C12B C13B C14B C25B -0.7(5)
C13A C14A C15A C16A 176.8(3)
C25A C14A C15A C16A -1.4(5)
C25B C14B C15B C16B 0.3(5)
C13B C14B C15B C16B 179.8(3)
C14A C15A C16A C17A 1.4(5)
C14B C15B C16B C17B 0.2(5)
C15A C16A C17A C18A 0.2(5)
C15B C16B C17B C18B 0.6(5)
C16A C17A C18A C25A -1.7(5)
C16A C17A C18A C19A 178.2(3)
C16B C17B C18B C25B -2.0(5)
C16B C17B C18B C19B 179.7(3)
C17A C18A C19A C20A 177.0(3)
C25A C18A C19A C20A -3.1(5)
C17B C18B C19B C20B 179.0(3)
C25B C18B C19B C20B 0.7(5)
C18A C19A C20A C21A 1.0(5)
C18B C19B C20B C21B -1.2(5)
C19A C20A C21A C22A -177.2(3)
C19A C20A C21A C24A 1.7(5)
C19B C20B C21B C22B -179.4(3)
C19B C20B C21B C24B 1.2(5)
C24A C21A C22A C23A -0.9(4)
C20A C21A C22A C23A 178.0(3)
C24B C21B C22B C23B -0.7(5)
C20B C21B C22B C23B 179.9(3)
C21A C22A C23A C10A 2.2(5)
C11A C10A C23A C22A -1.2(5)
C7A C10A C23A C22A 179.8(3)
C21B C22B C23B C10B 0.9(5)
C11B C10B C23B C22B -0.9(5)
C7B C10B C23B C22B 178.6(3)
C22A C21A C24A C11A -1.3(4)
C20A C21A C24A C11A 179.8(3)
C22A C21A C24A C25A 176.8(3)
C20A C21A C24A C25A -2.1(4)
C10A C11A C24A C21A 2.3(4)
C12A C11A C24A C21A 178.1(3)
C10A C11A C24A C25A -175.8(3)
C12A C11A C24A C25A 0.0(4)
C10B C11B C24B C25B -179.8(3)
C12B C11B C24B C25B 3.6(4)
C10B C11B C24B C21B -0.5(5)
C12B C11B C24B C21B -177.1(3)
C22B C21B C24B C11B 0.5(5)
C20B C21B C24B C11B 179.9(3)
C22B C21B C24B C25B 179.8(3)
C20B C21B C24B C25B -0.8(5)
C15A C14A C25A C18A -0.1(4)
C13A C14A C25A C18A -178.4(3)
C15A C14A C25A C24A 179.1(3)
C13A C14A C25A C24A 0.8(4)
C17A C18A C25A C14A 1.6(4)
C19A C18A C25A C14A -178.3(3)
C17A C18A C25A C24A -177.6(3)
C19A C18A C25A C24A 2.5(4)
C21A C24A C25A C14A -179.2(3)
C11A C24A C25A C14A -1.1(4)
C21A C24A C25A C18A 0.0(4)
C11A C24A C25A C18A 178.1(3)
C17B C18B C25B C24B -178.7(3)
C19B C18B C25B C24B -0.2(5)
C17B C18B C25B C14B 2.5(5)
C19B C18B C25B C14B -179.1(3)
C11B C24B C25B C18B 179.6(3)
C21B C24B C25B C18B 0.3(5)
C11B C24B C25B C14B -1.5(5)
C21B C24B C25B C14B 179.2(3)
C15B C14B C25B C18B -1.7(5)
C13B C14B C25B C18B 178.8(3)
C15B C14B C25B C24B 179.5(3)
C13B C14B C25B C24B -0.1(5)