#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007279.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_2007279
loop_
_publ_author_name
'Nieger, M.'
'Hupfer, H.'
'Bolte, M.'
_publ_section_title
;
 Structural Investigation of Biphenyl Derivatives
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              656
_journal_page_last               659
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C24 H28 O'
_chemical_formula_sum            'C24 H28 O'
_chemical_formula_weight         332.46
_chemical_name_systematic
;
 2,2,7,7-Bis(pentamethylene)-dibenzo[c;e]-dihydro-oxepin
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0620(10)
_cell_length_b                   16.3070(10)
_cell_length_c                   11.398(2)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1852.8(4)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1984a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1984a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1984b)'
_computing_molecular_graphics    'XP (SHELXTL-Plus, Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'STOE-Siemens AED'
_diffrn_measurement_method       'profile-fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4271
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    'see experimental section'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.1183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2891
_reflns_number_total             3370
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    sk1161.cif
_[local]_cod_data_source_block   II
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
_cod_database_code               2007279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_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
_atom_site_type_symbol
C1 0.1902(3) 0.60393(17) 0.3213(2) 0.0342(6) Uani d . 1 C
C2 0.3280(3) 0.60581(16) 0.3658(2) 0.0330(6) Uani d . 1 C
C3 0.4142(3) 0.55762(18) 0.3093(3) 0.0430(7) Uani d . 1 C
H3 0.5052 0.5575 0.3380 0.052 Uiso calc R 1 H
C4 0.3690(3) 0.51017(19) 0.2123(3) 0.0504(8) Uani d . 1 C
H4 0.4294 0.4790 0.1762 0.060 Uiso calc R 1 H
C5 0.2354(3) 0.50862(19) 0.1688(3) 0.0499(8) Uani d . 1 C
H5 0.2046 0.4768 0.1029 0.060 Uiso calc R 1 H
C6 0.1468(3) 0.55496(18) 0.2240(2) 0.0408(7) Uani d . 1 C
H6 0.0558 0.5532 0.1952 0.049 Uiso calc R 1 H
O21 0.32835(17) 0.63257(11) 0.57897(15) 0.0373(4) Uani d . 1 O
C21 0.3804(2) 0.65960(17) 0.4723(2) 0.0334(6) Uani d . 1 C
C22 0.5313(3) 0.65234(19) 0.5091(2) 0.0403(6) Uani d . 1 C
H22A 0.5770 0.6671 0.4425 0.048 Uiso calc R 1 H
H22B 0.5533 0.5957 0.5292 0.048 Uiso calc R 1 H
C23 0.5831(3) 0.7066(2) 0.6145(3) 0.0494(8) Uani d . 1 C
H23A 0.5435 0.6891 0.6832 0.059 Uiso calc R 1 H
H23B 0.6796 0.7005 0.6324 0.059 Uiso calc R 1 H
C24 0.5493(3) 0.7959(2) 0.5892(3) 0.0549(8) Uani d . 1 C
H24A 0.5767 0.8283 0.6598 0.066 Uiso calc R 1 H
H24B 0.5981 0.8156 0.5271 0.066 Uiso calc R 1 H
C25 0.4006(3) 0.8065(2) 0.5514(3) 0.0497(8) Uani d . 1 C
H25A 0.3822 0.8633 0.5294 0.060 Uiso calc R 1 H
H25B 0.3529 0.7938 0.6175 0.060 Uiso calc R 1 H
C26 0.3499(3) 0.75125(17) 0.4471(2) 0.0379(6) Uani d . 1 C
H26A 0.3910 0.7680 0.3788 0.045 Uiso calc R 1 H
H26B 0.2537 0.7584 0.4277 0.045 Uiso calc R 1 H
C1' 0.0900(2) 0.65154(17) 0.3778(2) 0.0353(6) Uani d . 1 C
C2' 0.0898(3) 0.65204(17) 0.5012(2) 0.0352(6) Uani d . 1 C
C3' -0.0074(3) 0.7004(2) 0.5455(3) 0.0465(7) Uani d . 1 C
H3' -0.0104 0.7012 0.6266 0.056 Uiso calc R 1 H
C4' -0.0986(3) 0.7466(2) 0.4726(3) 0.0520(8) Uani d . 1 C
H4' -0.1616 0.7782 0.5049 0.062 Uiso calc R 1 H
C5' -0.0969(3) 0.7463(2) 0.3525(3) 0.0523(8) Uani d . 1 C
H5' -0.1580 0.7778 0.3031 0.063 Uiso calc R 1 H
C6' -0.0032(3) 0.69848(19) 0.3054(3) 0.0435(7) Uani d . 1 C
H6' -0.0026 0.6978 0.2239 0.052 Uiso calc R 1 H
C21' 0.1924(3) 0.60326(17) 0.5843(2) 0.0349(6) Uani d . 1 C
C22' 0.1807(3) 0.51042(17) 0.5583(2) 0.0390(6) Uani d . 1 C
H22C 0.0919 0.4918 0.5698 0.047 Uiso calc R 1 H
H22D 0.1915 0.5008 0.4761 0.047 Uiso calc R 1 H
C23' 0.2855(3) 0.46068(18) 0.6377(3) 0.0458(7) Uani d . 1 C
H23C 0.2718 0.4028 0.6205 0.055 Uiso calc R 1 H
H23D 0.3743 0.4753 0.6203 0.055 Uiso calc R 1 H
C24' 0.2784(3) 0.4755(2) 0.7676(3) 0.0509(8) Uani d . 1 C
H24C 0.3527 0.4479 0.8147 0.061 Uiso calc R 1 H
H24D 0.1957 0.4525 0.7882 0.061 Uiso calc R 1 H
C25' 0.2838(3) 0.56654(19) 0.7965(3) 0.0466(7) Uani d . 1 C
H25C 0.3725 0.5874 0.7889 0.056 Uiso calc R 1 H
H25D 0.2685 0.5743 0.8780 0.056 Uiso calc R 1 H
C26' 0.1795(3) 0.61514(19) 0.7152(2) 0.0412(7) Uani d . 1 C
H26C 0.1892 0.6729 0.7346 0.049 Uiso calc R 1 H
H26D 0.0905 0.5982 0.7291 0.049 Uiso calc R 1 H
C1" 0.8579(3) 0.40234(17) 1.1718(2) 0.0359(6) Uani d . 1 C
C2" 0.7868(2) 0.45894(16) 1.0935(2) 0.0343(6) Uani d . 1 C
C3" 0.7414(3) 0.53069(19) 1.1417(3) 0.0461(7) Uani d . 1 C
H3" 0.6945 0.5690 1.0918 0.055 Uiso calc R 1 H
C4" 0.7645(3) 0.5462(2) 1.2624(3) 0.0538(9) Uani d . 1 C
H4" 0.7332 0.5946 1.2920 0.065 Uiso calc R 1 H
C5" 0.8328(3) 0.4910(2) 1.3383(3) 0.0543(9) Uani d . 1 C
H5" 0.8478 0.5014 1.4192 0.065 Uiso calc R 1 H
C6" 0.8792(3) 0.4195(2) 1.2930(3) 0.0481(8) Uani d . 1 C
H6" 0.9258 0.3819 1.3445 0.058 Uiso calc R 1 H
O21" 0.67878(17) 0.37024(11) 0.93218(15) 0.0371(4) Uani d . 1 O
C21" 0.7619(3) 0.44239(16) 0.9605(2) 0.0353(6) Uani d . 1 C
C22" 0.6765(3) 0.50840(18) 0.8909(3) 0.0450(7) Uani d . 1 C
H22E 0.5905 0.5117 0.9202 0.054 Uiso calc R 1 H
H22F 0.7207 0.5610 0.9047 0.054 Uiso calc R 1 H
C23" 0.6527(3) 0.4920(2) 0.7588(3) 0.0550(9) Uani d . 1 C
H23E 0.6016 0.4417 0.7439 0.066 Uiso calc R 1 H
H23F 0.6002 0.5365 0.7193 0.066 Uiso calc R 1 H
C24" 0.7832(4) 0.4844(2) 0.7082(3) 0.0636(10) Uani d . 1 C
H24E 0.8297 0.5366 0.7146 0.076 Uiso calc R 1 H
H24F 0.7649 0.4701 0.6249 0.076 Uiso calc R 1 H
C25" 0.8715(3) 0.4191(2) 0.7740(3) 0.0551(8) Uani d . 1 C
H25E 0.9574 0.4178 0.7443 0.066 Uiso calc R 1 H
H25F 0.8295 0.3658 0.7595 0.066 Uiso calc R 1 H
C26" 0.8939(3) 0.43571(18) 0.9067(2) 0.0390(6) Uani d . 1 C
H26E 0.9439 0.4864 0.9214 0.047 Uiso calc R 1 H
H26F 0.9478 0.3918 0.9461 0.047 Uiso calc R 1 H
C1* 0.9112(3) 0.32453(16) 1.1295(2) 0.0341(6) Uani d . 1 C
C2* 0.8347(3) 0.27375(16) 1.0465(2) 0.0336(6) Uani d . 1 C
C3* 0.8964(3) 0.20380(17) 1.0083(3) 0.0407(7) Uani d . 1 C
H3* 0.8473 0.1692 0.9538 0.049 Uiso calc R 1 H
C4* 1.0285(3) 0.1844(2) 1.0490(3) 0.0505(8) Uani d . 1 C
H4* 1.0673 0.1378 1.0213 0.061 Uiso calc R 1 H
C5* 1.1024(3) 0.2346(2) 1.1308(3) 0.0514(8) Uani d . 1 C
H5* 1.1913 0.2220 1.1585 0.062 Uiso calc R 1 H
C6* 1.0437(3) 0.3036(2) 1.1713(2) 0.0442(7) Uani d . 1 C
H6* 1.0933 0.3367 1.2275 0.053 Uiso calc R 1 H
C21* 0.6888(2) 0.29368(16) 0.9986(2) 0.0317(6) Uani d . 1 C
C22* 0.5994(3) 0.29732(18) 1.0978(2) 0.0372(6) Uani d . 1 C
H22G 0.6028 0.2448 1.1380 0.045 Uiso calc R 1 H
H22H 0.6345 0.3385 1.1552 0.045 Uiso calc R 1 H
C23* 0.4540(3) 0.3178(2) 1.0512(2) 0.0440(7) Uani d . 1 C
H23G 0.4493 0.3725 1.0174 0.053 Uiso calc R 1 H
H23H 0.4012 0.3173 1.1164 0.053 Uiso calc R 1 H
C24* 0.3951(3) 0.2564(2) 0.9574(3) 0.0535(8) Uani d . 1 C
H24G 0.3901 0.2027 0.9931 0.064 Uiso calc R 1 H
H24H 0.3048 0.2730 0.9254 0.064 Uiso calc R 1 H
C25* 0.4813(3) 0.2518(2) 0.8583(3) 0.0476(7) Uani d . 1 C
H25G 0.4465 0.2096 0.8024 0.057 Uiso calc R 1 H
H25H 0.4771 0.3037 0.8164 0.057 Uiso calc R 1 H
C26* 0.6259(3) 0.23264(17) 0.9060(2) 0.0401(7) Uani d . 1 C
H26G 0.6782 0.2319 0.8406 0.048 Uiso calc R 1 H
H26H 0.6302 0.1783 0.9408 0.048 Uiso calc R 1 H
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
C1 0.0394(14) 0.0376(14) 0.0260(13) 0.0005(12) 0.0057(11) 0.0036(12)
C2 0.0384(14) 0.0329(14) 0.0288(13) -0.0020(12) 0.0086(11) 0.0010(12)
C3 0.0429(16) 0.0444(16) 0.0433(16) 0.0032(13) 0.0114(13) -0.0046(14)
C4 0.062(2) 0.0406(16) 0.0523(19) 0.0042(15) 0.0205(16) -0.0108(15)
C5 0.069(2) 0.0436(17) 0.0381(16) -0.0085(16) 0.0103(15) -0.0121(15)
C6 0.0465(16) 0.0429(16) 0.0323(15) -0.0080(14) 0.0026(13) -0.0002(13)
O21 0.0351(10) 0.0458(11) 0.0313(10) -0.0076(9) 0.0055(8) 0.0032(9)
C21 0.0319(14) 0.0410(15) 0.0276(13) -0.0011(12) 0.0059(11) -0.0023(12)
C22 0.0363(15) 0.0478(16) 0.0373(14) -0.0012(13) 0.0069(12) 0.0046(14)
C23 0.0422(16) 0.062(2) 0.0419(17) -0.0120(15) -0.0003(13) 0.0013(16)
C24 0.0582(19) 0.0550(19) 0.0493(19) -0.0184(16) -0.0010(15) -0.0053(17)
C25 0.0622(19) 0.0405(16) 0.0463(17) -0.0039(15) 0.0068(15) -0.0046(15)
C26 0.0390(15) 0.0389(15) 0.0361(15) -0.0025(13) 0.0062(12) 0.0035(13)
C1' 0.0322(14) 0.0410(15) 0.0330(14) -0.0065(12) 0.0053(11) -0.0028(13)
C2' 0.0337(14) 0.0369(14) 0.0355(15) -0.0008(12) 0.0070(11) 0.0000(13)
C3' 0.0483(17) 0.0539(18) 0.0390(16) 0.0097(15) 0.0126(14) -0.0031(15)
C4' 0.0460(17) 0.0574(19) 0.055(2) 0.0156(15) 0.0149(15) 0.0014(17)
C5' 0.0412(17) 0.0556(19) 0.058(2) 0.0088(15) -0.0017(15) 0.0030(17)
C6' 0.0401(16) 0.0528(18) 0.0361(15) 0.0010(14) -0.0008(12) 0.0021(15)
C21' 0.0323(13) 0.0413(15) 0.0323(14) -0.0011(12) 0.0093(11) -0.0017(13)
C22' 0.0390(15) 0.0418(15) 0.0359(15) -0.0068(13) 0.0035(12) 0.0015(13)
C23' 0.0514(17) 0.0368(16) 0.0483(18) -0.0027(13) 0.0034(14) 0.0034(14)
C24' 0.0511(18) 0.0517(19) 0.0490(19) -0.0025(15) 0.0039(14) 0.0154(16)
C25' 0.0499(17) 0.0579(19) 0.0320(16) -0.0016(15) 0.0059(13) 0.0025(14)
C26' 0.0448(16) 0.0473(17) 0.0330(15) 0.0014(14) 0.0107(12) 0.0003(14)
C1" 0.0332(14) 0.0391(15) 0.0348(14) -0.0093(12) 0.0027(12) -0.0031(12)
C2" 0.0287(13) 0.0351(14) 0.0394(15) -0.0036(11) 0.0049(11) -0.0009(13)
C3" 0.0370(15) 0.0410(16) 0.060(2) -0.0015(13) 0.0072(14) -0.0075(15)
C4" 0.0429(17) 0.056(2) 0.066(2) -0.0086(16) 0.0191(16) -0.0246(18)
C5" 0.0534(19) 0.070(2) 0.0420(18) -0.0166(18) 0.0147(15) -0.0209(18)
C6" 0.0452(17) 0.058(2) 0.0393(17) -0.0076(15) -0.0004(14) -0.0037(16)
O21" 0.0370(10) 0.0344(9) 0.0383(11) -0.0065(8) -0.0006(8) 0.0046(9)
C21" 0.0343(14) 0.0309(13) 0.0401(16) -0.0038(12) 0.0033(12) 0.0011(12)
C22" 0.0406(16) 0.0377(15) 0.0554(19) -0.0009(13) 0.0016(14) 0.0107(14)
C23" 0.0506(19) 0.060(2) 0.052(2) -0.0016(16) -0.0029(15) 0.0208(17)
C24" 0.064(2) 0.082(3) 0.0448(19) -0.012(2) 0.0063(16) 0.0176(19)
C25" 0.0493(18) 0.074(2) 0.0442(18) -0.0094(17) 0.0152(14) 0.0030(17)
C26" 0.0356(14) 0.0401(15) 0.0411(16) -0.0038(12) 0.0046(12) 0.0048(13)
C1* 0.0377(15) 0.0358(15) 0.0286(14) -0.0004(12) 0.0035(12) 0.0074(12)
C2* 0.0402(14) 0.0333(14) 0.0286(13) 0.0018(12) 0.0096(11) 0.0062(11)
C3* 0.0479(16) 0.0380(15) 0.0375(15) 0.0047(13) 0.0105(13) 0.0033(13)
C4* 0.0545(19) 0.0491(17) 0.0501(18) 0.0175(15) 0.0156(15) 0.0100(16)
C5* 0.0395(17) 0.065(2) 0.0504(18) 0.0135(16) 0.0075(14) 0.0168(17)
C6* 0.0424(16) 0.0516(18) 0.0370(16) -0.0001(15) -0.0007(13) 0.0094(15)
C21* 0.0382(14) 0.0283(13) 0.0285(13) -0.0010(11) 0.0046(11) 0.0001(11)
C22* 0.0441(15) 0.0353(14) 0.0329(14) -0.0050(13) 0.0073(12) -0.0024(13)
C23* 0.0369(15) 0.0544(18) 0.0429(17) -0.0047(13) 0.0132(13) -0.0082(14)
C24* 0.0444(16) 0.060(2) 0.0555(19) -0.0133(15) 0.0066(14) -0.0127(17)
C25* 0.0451(17) 0.0523(18) 0.0438(17) -0.0092(15) 0.0009(13) -0.0137(15)
C26* 0.0462(16) 0.0367(15) 0.0379(16) -0.0035(13) 0.0079(13) -0.0052(13)
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_publ_flag
C6 C1 C2 119.2(2) ?
C6 C1 C1' 119.2(2) ?
C2 C1 C1' 121.6(2) y
C3 C2 C1 117.7(2) ?
C3 C2 C21 121.4(2) ?
C1 C2 C21 120.9(2) y
C4 C3 C2 122.1(3) ?
C5 C4 C3 120.2(3) ?
C4 C5 C6 119.2(3) ?
C5 C6 C1 121.7(3) ?
C21 O21 C21' 125.47(18) y
O21 C21 C22 101.81(19) ?
O21 C21 C2 111.3(2) y
C22 C21 C2 113.4(2) ?
O21 C21 C26 111.3(2) ?
C22 C21 C26 107.0(2) ?
C2 C21 C26 111.6(2) ?
C21 C22 C23 113.1(2) ?
C24 C23 C22 111.4(3) ?
C25 C24 C23 110.7(3) ?
C24 C25 C26 111.7(3) ?
C25 C26 C21 113.0(2) ?
C6' C1' C2' 119.8(2) ?
C6' C1' C1 118.2(2) ?
C2' C1' C1 122.0(2) y
C3' C2' C1' 117.3(3) ?
C3' C2' C21' 121.1(2) ?
C1' C2' C21' 121.6(2) y
C4' C3' C2' 122.2(3) ?
C5' C4' C3' 120.1(3) ?
C4' C5' C6' 119.4(3) ?
C5' C6' C1' 121.2(3) ?
O21 C21' C2' 111.2(2) y
O21 C21' C26' 101.8(2) ?
C2' C21' C26' 113.5(2) ?
O21 C21' C22' 111.2(2) ?
C2' C21' C22' 111.4(2) ?
C26' C21' C22' 107.3(2) ?
C23' C22' C21' 112.2(2) ?
C24' C23' C22' 112.0(3) ?
C23' C24' C25' 111.3(3) ?
C24' C25' C26' 112.0(3) ?
C25' C26' C21' 112.6(2) ?
C6" C1" C2" 119.4(3) ?
C6" C1" C1* 118.6(3) ?
C2" C1" C1* 122.0(2) y
C3" C2" C1" 117.7(3) ?
C3" C2" C21" 121.4(2) ?
C1" C2" C21" 120.9(2) y
C4" C3" C2" 121.6(3) ?
C5" C4" C3" 120.7(3) ?
C4" C5" C6" 119.0(3) ?
C5" C6" C1" 121.6(3) ?
C21" O21" C21* 125.55(17) y
O21" C21" C2" 112.0(2) y
O21" C21" C22" 100.87(19) ?
C2" C21" C22" 113.3(2) ?
O21" C21" C26" 110.8(2) ?
C2" C21" C26" 111.9(2) ?
C22" C21" C26" 107.3(2) ?
C23" C22" C21" 113.1(3) ?
C24" C23" C22" 111.5(3) ?
C23" C24" C25" 110.5(3) ?
C24" C25" C26" 111.3(3) ?
C25" C26" C21" 112.8(2) ?
C6* C1* C2* 119.7(3) ?
C6* C1* C1" 118.0(2) ?
C2* C1* C1" 122.3(2) y
C3* C2* C1* 117.8(2) ?
C3* C2* C21* 120.5(2) ?
C1* C2* C21* 121.7(2) y
C4* C3* C2* 122.0(3) ?
C5* C4* C3* 119.7(3) ?
C6* C5* C4* 119.6(3) ?
C5* C6* C1* 121.2(3) ?
O21" C21* C26* 101.96(19) ?
O21" C21* C2* 111.3(2) y
C26* C21* C2* 113.4(2) ?
O21" C21* C22* 110.0(2) ?
C26* C21* C22* 107.7(2) ?
C2* C21* C22* 112.0(2) ?
C23* C22* C21* 112.5(2) ?
C22* C23* C24* 111.3(3) ?
C25* C24* C23* 110.3(2) ?
C26* C25* C24* 111.2(2) ?
C25* C26* C21* 113.7(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 1.388(4) ?
C1 C2 1.410(4) y
C1 C1' 1.487(4) y
C2 C3 1.392(4) ?
C2 C21 1.531(4) y
C3 C4 1.375(4) ?
C4 C5 1.368(4) ?
C5 C6 1.384(4) ?
O21 C21 1.457(3) y
O21 C21' 1.458(3) y
C21 C22 1.524(3) ?
C21 C26 1.545(4) ?
C22 C23 1.525(4) ?
C23 C24 1.514(5) ?
C24 C25 1.509(4) ?
C25 C26 1.524(4) ?
C1' C6' 1.391(4) ?
C1' C2' 1.407(4) y
C2' C3' 1.403(4) ?
C2' C21' 1.526(4) y
C3' C4' 1.376(4) ?
C4' C5' 1.372(4) ?
C5' C6' 1.387(4) ?
C21' C26' 1.528(4) ?
C21' C22' 1.544(4) ?
C22' C23' 1.527(4) ?
C23' C24' 1.512(4) ?
C24' C25' 1.520(5) ?
C25' C26' 1.524(4) ?
C1" C6" 1.398(4) ?
C1" C2" 1.410(4) y
C1" C1* 1.483(4) y
C2" C3" 1.396(4) ?
C2" C21" 1.526(4) y
C3" C4" 1.386(4) ?
C4" C5" 1.367(5) ?
C5" C6" 1.381(5) ?
O21" C21" 1.454(3) y
O21" C21* 1.456(3) y
C21" C22" 1.530(4) ?
C21" C26" 1.541(4) ?
C22" C23" 1.515(4) ?
C23" C24" 1.509(5) ?
C24" C25" 1.519(5) ?
C25" C26" 1.523(4) ?
C1* C6* 1.396(4) ?
C1* C2* 1.405(4) y
C2* C3* 1.397(4) ?
C2* C21* 1.530(3) y
C3* C4* 1.383(4) ?
C4* C5* 1.380(4) ?
C5* C6* 1.378(5) ?
C21* C26* 1.524(4) ?
C21* C22* 1.539(3) ?
C22* C23* 1.525(4) ?
C23* C24* 1.525(4) ?
C24* C25* 1.517(4) ?
C25* C26* 1.515(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
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.2(4) ?
C1' C1 C2 C3 178.3(3) ?
C6 C1 C2 C21 179.4(2) ?
C1' C1 C2 C21 -2.1(4) y
C1 C2 C3 C4 0.8(4) ?
C21 C2 C3 C4 -178.8(3) ?
C2 C3 C4 C5 -0.6(5) ?
C3 C4 C5 C6 -0.4(5) ?
C4 C5 C6 C1 1.0(5) ?
C2 C1 C6 C5 -0.7(4) ?
C1' C1 C6 C5 -179.2(3) ?
C21' O21 C21 C22 -160.1(2) ?
C21' O21 C21 C2 -39.0(3) y
C21' O21 C21 C26 86.2(3) ?
C3 C2 C21 O21 -115.6(3) ?
C1 C2 C21 O21 64.8(3) y
C3 C2 C21 C22 -1.5(4) ?
C1 C2 C21 C22 178.9(2) ?
C3 C2 C21 C26 119.4(3) ?
C1 C2 C21 C26 -60.2(3) ?
O21 C21 C22 C23 -60.8(3) ?
C2 C21 C22 C23 179.5(2) ?
C26 C21 C22 C23 56.0(3) ?
C21 C22 C23 C24 -57.5(3) ?
C22 C23 C24 C25 54.5(4) ?
C23 C24 C25 C26 -54.2(4) ?
C24 C25 C26 C21 56.5(3) ?
O21 C21 C26 C25 54.9(3) ?
C22 C21 C26 C25 -55.5(3) ?
C2 C21 C26 C25 179.9(2) ?
C6 C1 C1' C6' -49.3(4) ?
C2 C1 C1' C6' 132.2(3) ?
C6 C1 C1' C2' 132.5(3) ?
C2 C1 C1' C2' -46.0(4) y
C6' C1' C2' C3' 0.6(4) ?
C1 C1' C2' C3' 178.7(3) ?
C6' C1' C2' C21' -178.4(3) ?
C1 C1' C2' C21' -0.3(4) y
C1' C2' C3' C4' -0.8(5) ?
C21' C2' C3' C4' 178.2(3) ?
C2' C3' C4' C5' 0.3(5) ?
C3' C4' C5' C6' 0.5(5) ?
C4' C5' C6' C1' -0.7(5) ?
C2' C1' C6' C5' 0.1(4) ?
C1 C1' C6' C5' -178.1(3) ?
C21 O21 C21' C2' -38.2(3) y
C21 O21 C21' C26' -159.5(2) ?
C21 O21 C21' C22' 86.5(3) ?
C3' C2' C21' O21 -115.9(3) ?
C1' C2' C21' O21 63.1(3) y
C3' C2' C21' C26' -1.7(4) ?
C1' C2' C21' C26' 177.3(2) ?
C3' C2' C21' C22' 119.5(3) ?
C1' C2' C21' C22' -61.5(3) ?
O21 C21' C22' C23' 53.5(3) ?
C2' C21' C22' C23' 178.1(2) ?
C26' C21' C22' C23' -57.1(3) ?
C21' C22' C23' C24' 56.4(3) ?
C22' C23' C24' C25' -52.5(3) ?
C23' C24' C25' C26' 52.3(4) ?
C24' C25' C26' C21' -56.3(3) ?
O21 C21' C26' C25' -59.8(3) ?
C2' C21' C26' C25' -179.4(2) ?
C22' C21' C26' C25' 57.1(3) ?
C6" C1" C2" C3" 0.5(4) ?
C1* C1" C2" C3" -179.6(2) ?
C6" C1" C2" C21" 179.8(2) ?
C1* C1" C2" C21" -0.2(4) y
C1" C2" C3" C4" -0.2(4) ?
C21" C2" C3" C4" -179.6(3) ?
C2" C3" C4" C5" -0.2(5) ?
C3" C4" C5" C6" 0.3(5) ?
C4" C5" C6" C1" -0.1(5) ?
C2" C1" C6" C5" -0.3(4) ?
C1* C1" C6" C5" 179.8(3) ?
C21* O21" C21" C2" -40.6(3) y
C21* O21" C21" C22" -161.4(2) ?
C21* O21" C21" C26" 85.2(3) ?
C3" C2" C21" O21" -117.1(3) ?
C1" C2" C21" O21" 63.5(3) y
C3" C2" C21" C22" -3.8(3) ?
C1" C2" C21" C22" 176.8(2) ?
C3" C2" C21" C26" 117.7(3) ?
C1" C2" C21" C26" -61.7(3) ?
O21" C21" C22" C23" -60.5(3) ?
C2" C21" C22" C23" 179.6(2) ?
C26" C21" C22" C23" 55.6(3) ?
C21" C22" C23" C24" -57.5(4) ?
C22" C23" C24" C25" 55.2(4) ?
C23" C24" C25" C26" -54.9(4) ?
C24" C25" C26" C21" 56.6(3) ?
O21" C21" C26" C25" 54.1(3) ?
C2" C21" C26" C25" 179.9(3) ?
C22" C21" C26" C25" -55.2(3) ?
C6" C1" C1* C6* -47.5(3) ?
C2" C1" C1* C6* 132.6(3) ?
C6" C1" C1* C2* 135.0(3) ?
C2" C1" C1* C2* -45.0(4) y
C6* C1* C2* C3* -0.5(4) ?
C1" C1* C2* C3* 177.0(2) ?
C6* C1* C2* C21* 179.6(2) ?
C1" C1* C2* C21* -2.9(4) y
C1* C2* C3* C4* -0.5(4) ?
C21* C2* C3* C4* 179.4(3) ?
C2* C3* C4* C5* 0.7(4) ?
C3* C4* C5* C6* 0.1(5) ?
C4* C5* C6* C1* -1.1(4) ?
C2* C1* C6* C5* 1.4(4) ?
C1" C1* C6* C5* -176.3(3) ?
C21" O21" C21* C26* -157.2(2) ?
C21" O21" C21* C2* -36.0(3) y
C21" O21" C21* C22* 88.7(3) ?
C3* C2* C21* O21" -116.3(3) ?
C1* C2* C21* O21" 63.5(3) y
C3* C2* C21* C26* -2.1(3) ?
C1* C2* C21* C26* 177.8(2) ?
C3* C2* C21* C22* 120.0(3) ?
C1* C2* C21* C22* -60.1(3) ?
O21" C21* C22* C23* 55.3(3) ?
C26* C21* C22* C23* -55.1(3) ?
C2* C21* C22* C23* 179.6(2) ?
C21* C22* C23* C24* 56.9(3) ?
C22* C23* C24* C25* -55.3(3) ?
C23* C24* C25* C26* 54.7(4) ?
C24* C25* C26* C21* -56.8(3) ?
O21" C21* C26* C25* -60.4(3) ?
C2* C21* C26* C25* 179.9(2) ?
C22* C21* C26* C25* 55.4(3) ?