#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/84/2008484.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_2008484
loop_
_publ_author_name
'Chinnakali, Kandasamy'
'Fun, Hoong-Kun'
'Sriraghavan, Kamaraj'
'Ramakrishnan, Vayalakkavoor T.'
_publ_section_title
2,2-Bis(2-methoxyphenyl)-4-methyl-8,9-epoxy-7,8,9,10-tetrahydro-2H-benzo[h]chromene
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              768
_journal_page_last               770
_journal_paper_doi               10.1107/S0108270198018071
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C28 H26 O4'
_chemical_formula_sum            'C28 H26 O4'
_chemical_formula_weight         426.49
_chemical_name_systematic
;
2,2-di(2-methoxyphenyl)-4-methyl-7,8,9,10-tetrahydro-8,9epoxy[2H]benzo
[ 1,2-b]chromene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.3300(10)
_cell_angle_beta                 97.8860(10)
_cell_angle_gamma                92.9430(10)
_cell_formula_units_Z            4
_cell_length_a                   8.44810(10)
_cell_length_b                   16.46520(10)
_cell_length_c                   16.8140(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.27
_cell_volume                     2235.74(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.063
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17735
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.0063(10)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0513P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                5133
_reflns_number_total             10384
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1398.cif
_cod_data_source_block           na1398
_cod_original_cell_volume        2235.72(4)
_cod_database_code               2008484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1A .08602(16) .02466(7) .27784(7) .0560(4) Uani d . 1 . . O
O2A .16746(18) .30432(9) .45740(9) .0702(4) Uani d . 1 . . O
O3A .31646(18) -.06913(10) .34115(8) .0752(4) Uani d . 1 . . O
O4A -.0350(2) -.23435(8) .17251(9) .0768(5) Uani d . 1 . . O
C1A .0482(2) -.06058(10) .22601(10) .0464(5) Uani d . 1 . . C
C2A -.0773(2) -.06296(11) .15239(11) .0509(5) Uani d . 1 . . C
H2AA -.1302 -.1149 .1233 .061 Uiso calc R 1 . . H
C3A -.1175(2) .00384(11) .12622(10) .0478(5) Uani d . 1 . . C
C4A -.0383(2) .08654(11) .17132(10) .0435(4) Uani d . 1 . . C
C5A -.0624(2) .16112(11) .14792(11) .0546(5) Uani d . 1 . . C
H5AA -.1298 .1595 .0988 .066 Uiso calc R 1 . . H
C6A .0115(3) .23651(12) .19602(12) .0575(5) Uani d . 1 . . C
H6AA -.0067 .2852 .1789 .069 Uiso calc R 1 . . H
C7A .1133(2) .24211(10) .26989(11) .0462(4) Uani d . 1 . . C
C8A .1397(2) .16925(10) .29605(10) .0411(4) Uani d . 1 . . C
C9A .0633(2) .09327(10) .24587(10) .0420(4) Uani d . 1 . . C
C10A .1950(3) .32674(11) .31888(12) .0592(5) Uani d . 1 . . C
H10A .2769 .3428 .2891 .071 Uiso calc R 1 . . H
H10B .1165 .3679 .3213 .071 Uiso calc R 1 . . H
C11A .2707(3) .33065(12) .40507(13) .0615(6) Uani d . 1 . . C
H11A .3483 .3792 .4321 .074 Uiso calc R 1 . . H
C12A .2962(2) .25443(12) .43246(12) .0557(5) Uani d . 1 . . C
H12A .3890 .2579 .4755 .067 Uiso calc R 1 . . H
C13A .2465(2) .16998(11) .37532(11) .0517(5) Uani d . 1 . . C
H13A .1913 .1362 .4046 .062 Uiso calc R 1 . . H
H13B .3423 .1432 .3614 .062 Uiso calc R 1 . . H
C14A -.2428(3) -.00407(13) .05127(12) .0683(6) Uani d . 1 . . C
H14A -.3179 .0372 .0643 .102 Uiso calc R 1 . . H
H14B -.2983 -.0594 .0357 .102 Uiso calc R 1 . . H
H14C -.1921 .0049 .0060 .102 Uiso calc R 1 . . H
C15A .2064(2) -.09246(11) .20035(11) .0484(5) Uani d . 1 . . C
C16A .2263(3) -.11735(13) .11774(13) .0638(6) Uani d . 1 . . C
H16A .1413 -.1153 .0770 .077 Uiso calc R 1 . . H
C17A .3688(3) -.14533(15) .09367(15) .0786(7) Uani d . 1 . . C
H17A .3789 -.1618 .0377 .094 Uiso calc R 1 . . H
C18A .4940(3) -.14840(14) .15308(16) .0748(7) Uani d . 1 . . C
H18A .5898 -.1672 .1373 .090 Uiso calc R 1 . . H
C19A .4804(3) -.12399(13) .23596(14) .0632(6) Uani d . 1 . . C
H19A .5665 -.1263 .2760 .076 Uiso calc R 1 . . H
C20A .3373(2) -.09583(12) .25981(12) .0548(5) Uani d . 1 . . C
C21A .4251(3) -.08640(18) .40315(15) .1019(9) Uani d . 1 . . C
H21A .3853 -.0706 .4551 .153 Uiso calc R 1 . . H
H21B .5263 -.0551 .4075 .153 Uiso calc R 1 . . H
H21C .4390 -.1455 .3897 .153 Uiso calc R 1 . . H
C22A -.0211(2) -.11074(11) .28138(11) .0475(5) Uani d . 1 . . C
C23A -.0510(2) -.07259(14) .36037(12) .0596(5) Uani d . 1 . . C
H23A -.0279 -.0147 .3811 .072 Uiso calc R 1 . . H
C24A -.1145(3) -.11843(18) .40921(14) .0774(7) Uani d . 1 . . C
H24A -.1332 -.0914 .4621 .093 Uiso calc R 1 . . H
C25A -.1495(3) -.2037(2) .37936(17) .0849(8) Uani d . 1 . . C
H25A -.1916 -.2345 .4122 .102 Uiso calc R 1 . . H
C26A -.1230(3) -.24332(15) .30157(15) .0740(7) Uani d . 1 . . C
H26A -.1477 -.3011 .2814 .089 Uiso calc R 1 . . H
C27A -.0591(2) -.19768(12) .25235(12) .0548(5) Uani d . 1 . . C
C28A .0000(4) -.31835(16) .15260(18) .1176(11) Uani d . 1 . . C
H28A .0467 -.3302 .1025 .176 Uiso calc R 1 . . H
H28B -.0969 -.3544 .1446 .176 Uiso calc R 1 . . H
H28C .0744 -.3282 .1971 .176 Uiso calc R 1 . . H
O1B .61118(16) .37418(7) .27715(7) .0530(4) Uani d . 1 . . O
O2B .66050(18) .20187(9) .47007(9) .0685(4) Uani d . 1 . . O
O3B .86019(17) .50634(10) .33172(9) .0736(4) Uani d . 1 . . O
O4B .5410(2) .56200(9) .14980(9) .0750(5) Uani d . 1 . . O
C1B .5906(2) .42571(11) .21832(11) .0462(4) Uani d . 1 . . C
C2B .4627(2) .38380(11) .14555(11) .0492(5) Uani d . 1 . . C
H2BA .4156 .4171 .1132 .059 Uiso calc R 1 . . H
C3B .4135(2) .30254(12) .12498(10) .0475(5) Uani d . 1 . . C
C4B .4845(2) .24910(11) .17534(11) .0455(4) Uani d . 1 . . C
C5B .4534(3) .16189(12) .15695(12) .0621(6) Uani d . 1 . . C
H5BA .3859 .1338 .1084 .074 Uiso calc R 1 . . H
C6B .5213(3) .11695(12) .20965(13) .0650(6) Uani d . 1 . . C
H6BA .4997 .0588 .1957 .078 Uiso calc R 1 . . H
C7B .6210(2) .15644(11) .28287(12) .0497(5) Uani d . 1 . . C
C8B .6533(2) .24375(11) .30482(11) .0428(4) Uani d . 1 . . C
C9B .5844(2) .28817(10) .24997(10) .0416(4) Uani d . 1 . . C
C10B .6956(3) .10316(13) .33676(13) .0665(6) Uani d . 1 . . C
H10C .6144 .0606 .3395 .080 Uiso calc R 1 . . H
H10D .7793 .0743 .3102 .080 Uiso calc R 1 . . H
C11B .7658(3) .15031(14) .42306(14) .0638(6) Uani d . 1 . . C
H11B .8380 .1202 .4540 .077 Uiso calc R 1 . . H
C12B .7967(2) .24084(13) .44556(13) .0600(5) Uani d . 1 . . C
H12B .8871 .2644 .4899 .072 Uiso calc R 1 . . H
C13B .7586(2) .29098(12) .38378(11) .0549(5) Uani d . 1 . . C
H13C .8584 .3115 .3700 .066 Uiso calc R 1 . . H
H13D .7062 .3396 .4094 .066 Uiso calc R 1 . . H
C14B .2876(2) .26402(14) .05030(12) .0651(6) Uani d . 1 . . C
H14D .2044 .2326 .0665 .098 Uiso calc R 1 . . H
H14E .3359 .2271 .0085 .098 Uiso calc R 1 . . H
H14F .2426 .3078 .0284 .098 Uiso calc R 1 . . H
C15B .7553(2) .44083(11) .19273(11) .0473(5) Uani d . 1 . . C
C16B .7794(3) .41371(14) .11167(13) .0675(6) Uani d . 1 . . C
H16B .6946 .3847 .0718 .081 Uiso calc R 1 . . H
C17B .9268(3) .42822(17) .08737(15) .0841(7) Uani d . 1 . . C
H17B .9395 .4100 .0319 .101 Uiso calc R 1 . . H
C18B 1.0521(3) .46926(15) .14542(17) .0776(7) Uani d . 1 . . C
H18B 1.1506 .4796 .1293 .093 Uiso calc R 1 . . H
C19B 1.0348(3) .49535(13) .22704(15) .0627(6) Uani d . 1 . . C
H19B 1.1221 .5220 .2665 .075 Uiso calc R 1 . . H
C20B .8870(2) .48222(11) .25127(12) .0529(5) Uani d . 1 . . C
C21B .9825(3) .55421(15) .39338(14) .0852(7) Uani d . 1 . . C
H21D .9431 .5696 .4455 .128 Uiso calc R 1 . . H
H21E 1.0155 .6042 .3781 .128 Uiso calc R 1 . . H
H21F 1.0725 .5215 .3986 .128 Uiso calc R 1 . . H
C22B .5298(2) .50791(11) .26611(11) .0458(4) Uani d . 1 . . C
C23B .4952(2) .51833(13) .34599(12) .0561(5) Uani d . 1 . . C
H23B .5127 .4755 .3725 .067 Uiso calc R 1 . . H
C24B .4350(3) .59128(15) .38744(14) .0713(6) Uani d . 1 . . C
H24B .4122 .5969 .4410 .086 Uiso calc R 1 . . H
C25B .4095(3) .65461(14) .34937(17) .0769(7) Uani d . 1 . . C
H25B .3687 .7033 .3770 .092 Uiso calc R 1 . . H
C26B .4436(3) .64693(13) .27090(16) .0708(6) Uani d . 1 . . C
H26B .4264 .6905 .2454 .085 Uiso calc R 1 . . H
C27B .5042(2) .57405(12) .22883(13) .0551(5) Uani d . 1 . . C
C28B .5147(4) .62406(18) .10744(17) .1178(11) Uani d . 1 . . C
H28D .5562 .6089 .0559 .177 Uiso calc R 1 . . H
H28E .5681 .6768 .1408 .177 Uiso calc R 1 . . H
H28F .4016 .6293 .0964 .177 Uiso calc R 1 . . H
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
C9A O1A C1A 121.40(12) ?
C12A O2A C11A 60.60(10) yes
C20A O3A C21A 120.14(19) ?
C27A O4A C28A 118.67(17) ?
O1A C1A C2A 110.81(13) ?
O1A C1A C15A 106.94(14) ?
C2A C1A C15A 112.56(15) ?
O1A C1A C22A 105.46(14) ?
C2A C1A C22A 108.98(15) ?
C15A C1A C22A 111.85(14) ?
C3A C2A C1A 124.55(16) ?
C3A C2A H2AA 117.7 ?
C1A C2A H2AA 117.7 ?
C2A C3A C4A 119.07(15) ?
C2A C3A C14A 121.26(16) ?
C4A C3A C14A 119.67(15) ?
C9A C4A C5A 116.67(16) ?
C9A C4A C3A 118.25(14) ?
C5A C4A C3A 124.99(15) ?
C6A C5A C4A 121.04(16) ?
C6A C5A H5AA 119.5 ?
C4A C5A H5AA 119.5 ?
C5A C6A C7A 121.60(16) ?
C5A C6A H6AA 119.2 ?
C7A C6A H6AA 119.2 ?
C6A C7A C8A 119.29(16) ?
C6A C7A C10A 119.05(15) ?
C8A C7A C10A 121.64(16) ?
C9A C8A C7A 117.96(15) ?
C9A C8A C13A 119.41(14) ?
C7A C8A C13A 122.62(15) ?
O1A C9A C8A 115.01(14) ?
O1A C9A C4A 121.42(15) ?
C8A C9A C4A 123.42(14) ?
C11A C10A C7A 115.20(15) ?
C11A C10A H10A 108.5 ?
C7A C10A H10A 108.5 ?
C11A C10A H10B 108.5 ?
C7A C10A H10B 108.5 ?
H10A C10A H10B 107.5 ?
O2A C11A C12A 59.66(12) ?
O2A C11A C10A 116.13(17) ?
C12A C11A C10A 121.31(17) ?
O2A C11A H11A 115.9 ?
C12A C11A H11A 115.9 ?
C10A C11A H11A 115.9 ?
O2A C12A C11A 59.72(13) ?
O2A C12A C13A 115.71(16) ?
C11A C12A C13A 121.09(17) ?
O2A C12A H12A 116.1 ?
C11A C12A H12A 116.1 ?
C13A C12A H12A 116.1 ?
C12A C13A C8A 115.37(15) ?
C12A C13A H13A 108.4 ?
C8A C13A H13A 108.4 ?
C12A C13A H13B 108.4 ?
C8A C13A H13B 108.4 ?
H13A C13A H13B 107.5 ?
C3A C14A H14A 109.5 ?
C3A C14A H14B 109.5 ?
H14A C14A H14B 109.5 ?
C3A C14A H14C 109.5 ?
H14A C14A H14C 109.5 ?
H14B C14A H14C 109.5 ?
C16A C15A C20A 117.29(19) ?
C16A C15A C1A 121.47(17) ?
C20A C15A C1A 121.23(17) ?
C15A C16A C17A 122.1(2) ?
C15A C16A H16A 118.9 ?
C17A C16A H16A 118.9 ?
C18A C17A C16A 119.2(2) ?
C18A C17A H17A 120.4 ?
C16A C17A H17A 120.4 ?
C17A C18A C19A 120.8(2) ?
C17A C18A H18A 119.6 ?
C19A C18A H18A 119.6 ?
C18A C19A C20A 119.8(2) ?
C18A C19A H19A 120.1 ?
C20A C19A H19A 120.1 ?
O3A C20A C19A 122.84(19) ?
O3A C20A C15A 116.39(19) ?
C19A C20A C15A 120.77(19) ?
O3A C21A H21A 109.5 ?
O3A C21A H21B 109.5 ?
H21A C21A H21B 109.5 ?
O3A C21A H21C 109.5 ?
H21A C21A H21C 109.5 ?
H21B C21A H21C 109.5 ?
C23A C22A C27A 117.23(17) ?
C23A C22A C1A 122.30(16) ?
C27A C22A C1A 120.46(17) ?
C24A C23A C22A 121.7(2) ?
C24A C23A H23A 119.2 ?
C22A C23A H23A 119.2 ?
C25A C24A C23A 119.8(2) ?
C25A C24A H24A 120.1 ?
C23A C24A H24A 120.1 ?
C26A C25A C24A 120.2(2) ?
C26A C25A H25A 119.9 ?
C24A C25A H25A 119.9 ?
C25A C26A C27A 120.2(2) ?
C25A C26A H26A 119.9 ?
C27A C26A H26A 119.9 ?
O4A C27A C26A 122.41(19) ?
O4A C27A C22A 116.70(16) ?
C26A C27A C22A 120.9(2) ?
O4A C28A H28A 109.5 ?
O4A C28A H28B 109.5 ?
H28A C28A H28B 109.5 ?
O4A C28A H28C 109.5 ?
H28A C28A H28C 109.5 ?
H28B C28A H28C 109.5 ?
C9B O1B C1B 120.27(13) ?
C11B O2B C12B 60.10(10) yes
C20B O3B C21B 119.40(17) ?
C27B O4B C28B 119.61(19) ?
O1B C1B C2B 110.40(14) ?
O1B C1B C15B 107.36(14) ?
C2B C1B C15B 113.15(15) ?
O1B C1B C22B 105.21(14) ?
C2B C1B C22B 108.10(15) ?
C15B C1B C22B 112.33(14) ?
C3B C2B C1B 124.05(16) ?
C3B C2B H2BA 118.0 ?
C1B C2B H2BA 118.0 ?
C2B C3B C4B 119.01(16) ?
C2B C3B C14B 121.52(17) ?
C4B C3B C14B 119.46(16) ?
C5B C4B C9B 117.03(16) ?
C5B C4B C3B 124.91(17) ?
C9B C4B C3B 117.97(15) ?
C6B C5B C4B 120.90(18) ?
C6B C5B H5BA 119.6 ?
C4B C5B H5BA 119.6 ?
C5B C6B C7B 121.38(18) ?
C5B C6B H6BA 119.3 ?
C7B C6B H6BA 119.3 ?
C6B C7B C8B 119.89(17) ?
C6B C7B C10B 118.73(17) ?
C8B C7B C10B 121.37(18) ?
C7B C8B C9B 117.83(16) ?
C7B C8B C13B 122.85(16) ?
C9B C8B C13B 119.32(15) ?
O1B C9B C8B 115.38(15) ?
O1B C9B C4B 121.47(15) ?
C8B C9B C4B 122.96(15) ?
C11B C10B C7B 115.00(17) ?
C11B C10B H10C 108.5 ?
C7B C10B H10C 108.5 ?
C11B C10B H10D 108.5 ?
C7B C10B H10D 108.5 ?
H10C C10B H10D 107.5 ?
O2B C11B C12B 60.16(13) ?
O2B C11B C10B 116.11(18) ?
C12B C11B C10B 121.19(17) ?
O2B C11B H11B 115.9 ?
C12B C11B H11B 115.9 ?
C10B C11B H11B 115.9 ?
C11B C12B O2B 59.78(12) ?
C11B C12B C13B 121.55(18) ?
O2B C12B C13B 115.98(16) ?
C11B C12B H12B 115.9 ?
O2B C12B H12B 115.9 ?
C13B C12B H12B 115.9 ?
C12B C13B C8B 114.66(16) ?
C12B C13B H13C 108.6 ?
C8B C13B H13C 108.6 ?
C12B C13B H13D 108.6 ?
C8B C13B H13D 108.6 ?
H13C C13B H13D 107.6 ?
C3B C14B H14D 109.5 ?
C3B C14B H14E 109.5 ?
H14D C14B H14E 109.5 ?
C3B C14B H14F 109.5 ?
H14D C14B H14F 109.5 ?
H14E C14B H14F 109.5 ?
C16B C15B C20B 117.31(19) ?
C16B C15B C1B 121.32(17) ?
C20B C15B C1B 121.37(16) ?
C15B C16B C17B 122.0(2) ?
C15B C16B H16B 119.0 ?
C17B C16B H16B 119.0 ?
C18B C17B C16B 119.4(2) ?
C18B C17B H17B 120.3 ?
C16B C17B H17B 120.3 ?
C17B C18B C19B 120.6(2) ?
C17B C18B H18B 119.7 ?
C19B C18B H18B 119.7 ?
C18B C19B C20B 120.1(2) ?
C18B C19B H19B 120.0 ?
C20B C19B H19B 120.0 ?
O3B C20B C19B 123.53(19) ?
O3B C20B C15B 115.87(17) ?
C19B C20B C15B 120.59(19) ?
O3B C21B H21D 109.5 ?
O3B C21B H21E 109.5 ?
H21D C21B H21E 109.5 ?
O3B C21B H21F 109.5 ?
H21D C21B H21F 109.5 ?
H21E C21B H21F 109.5 ?
C23B C22B C27B 117.54(18) ?
C23B C22B C1B 121.85(16) ?
C27B C22B C1B 120.59(17) ?
C22B C23B C24B 121.5(2) ?
C22B C23B H23B 119.3 ?
C24B C23B H23B 119.3 ?
C25B C24B C23B 119.8(2) ?
C25B C24B H24B 120.1 ?
C23B C24B H24B 120.1 ?
C24B C25B C26B 120.3(2) ?
C24B C25B H25B 119.8 ?
C26B C25B H25B 119.8 ?
C25B C26B C27B 120.3(2) ?
C25B C26B H26B 119.9 ?
C27B C26B H26B 119.9 ?
O4B C27B C26B 123.40(18) ?
O4B C27B C22B 116.08(18) ?
C26B C27B C22B 120.5(2) ?
O4B C28B H28D 109.5 ?
O4B C28B H28E 109.5 ?
H28D C28B H28E 109.5 ?
O4B C28B H28F 109.5 ?
H28D C28B H28F 109.5 ?
H28E C28B H28F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C9A . 1.377(2) yes
O1A C1A . 1.450(2) yes
O2A C12A . 1.442(2) yes
O2A C11A . 1.443(2) yes
O3A C20A . 1.368(2) yes
O3A C21A . 1.386(2) yes
O4A C27A . 1.376(2) yes
O4A C28A . 1.397(3) yes
C1A C2A . 1.506(2) ?
C1A C15A . 1.539(3) ?
C1A C22A . 1.540(2) ?
C2A C3A . 1.325(2) yes
C2A H2AA . .9300 ?
C3A C4A . 1.460(2) ?
C3A C14A . 1.505(2) ?
C4A C9A . 1.395(2) ?
C4A C5A . 1.395(2) ?
C5A C6A . 1.367(3) ?
C5A H5AA . .9300 ?
C6A C7A . 1.390(2) ?
C6A H6AA . .9300 ?
C7A C8A . 1.394(2) ?
C7A C10A . 1.508(2) yes
C8A C9A . 1.393(2) ?
C8A C13A . 1.501(2) yes
C10A C11A . 1.486(3) yes
C10A H10A . .9700 ?
C10A H10B . .9700 ?
C11A C12A . 1.456(3) yes
C11A H11A . .9800 ?
C12A C13A . 1.483(3) yes
C12A H12A . .9800 ?
C13A H13A . .9700 ?
C13A H13B . .9700 ?
C14A H14A . .9600 ?
C14A H14B . .9600 ?
C14A H14C . .9600 ?
C15A C16A . 1.384(3) ?
C15A C20A . 1.398(3) ?
C16A C17A . 1.387(3) ?
C16A H16A . .9300 ?
C17A C18A . 1.364(3) ?
C17A H17A . .9300 ?
C18A C19A . 1.374(3) ?
C18A H18A . .9300 ?
C19A C20A . 1.391(3) ?
C19A H19A . .9300 ?
C21A H21A . .9600 ?
C21A H21B . .9600 ?
C21A H21C . .9600 ?
C22A C23A . 1.385(3) ?
C22A C27A . 1.398(3) ?
C23A C24A . 1.385(3) ?
C23A H23A . .9300 ?
C24A C25A . 1.370(3) ?
C24A H24A . .9300 ?
C25A C26A . 1.364(3) ?
C25A H25A . .9300 ?
C26A C27A . 1.389(3) ?
C26A H26A . .9300 ?
C28A H28A . .9600 ?
C28A H28B . .9600 ?
C28A H28C . .9600 ?
O1B C9B . 1.373(2) yes
O1B C1B . 1.453(2) yes
O2B C11B . 1.440(2) yes
O2B C12B . 1.446(2) yes
O3B C20B . 1.366(2) yes
O3B C21B . 1.408(2) yes
O4B C27B . 1.375(2) yes
O4B C28B . 1.393(2) yes
C1B C2B . 1.511(2) ?
C1B C15B . 1.537(3) ?
C1B C22B . 1.545(3) ?
C2B C3B . 1.325(2) yes
C2B H2BA . .9300 ?
C3B C4B . 1.461(2) ?
C3B C14B . 1.510(2) ?
C4B C5B . 1.395(2) ?
C4B C9B . 1.398(2) ?
C5B C6B . 1.375(3) ?
C5B H5BA . .9300 ?
C6B C7B . 1.382(3) ?
C6B H6BA . .9300 ?
C7B C8B . 1.395(2) ?
C7B C10B . 1.510(2) yes
C8B C9B . 1.398(2) ?
C8B C13B . 1.501(2) yes
C10B C11B . 1.490(3) yes
C10B H10C . .9700 ?
C10B H10D . .9700 ?
C11B C12B . 1.445(3) yes
C11B H11B . .9800 ?
C12B C13B . 1.491(2) yes
C12B H12B . .9800 ?
C13B H13C . .9700 ?
C13B H13D . .9700 ?
C14B H14D . .9600 ?
C14B H14E . .9600 ?
C14B H14F . .9600 ?
C15B C16B . 1.372(3) ?
C15B C20B . 1.400(2) ?
C16B C17B . 1.390(3) ?
C16B H16B . .9300 ?
C17B C18B . 1.359(3) ?
C17B H17B . .9300 ?
C18B C19B . 1.363(3) ?
C18B H18B . .9300 ?
C19B C20B . 1.388(3) ?
C19B H19B . .9300 ?
C21B H21D . .9600 ?
C21B H21E . .9600 ?
C21B H21F . .9600 ?
C22B C23B . 1.385(3) ?
C22B C27B . 1.397(2) ?
C23B C24B . 1.390(3) ?
C23B H23B . .9300 ?
C24B C25B . 1.363(3) ?
C24B H24B . .9300 ?
C25B C26B . 1.366(3) ?
C25B H25B . .9300 ?
C26B C27B . 1.394(3) ?
C26B H26B . .9300 ?
C28B H28D . .9600 ?
C28B H28E . .9600 ?
C28B H28F . .9600 ?
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
_geom_hbond_publ_flag
C2A H2AA O4A 1_555 0.93 2.45 2.958(2) 115 no
C2B H2BA O4B 1_555 0.93 2.46 2.956(2) 114 no
C23A H23A O1A 1_555 0.93 2.30 2.680(2) 104 no
C23B H23B O1B 1_555 0.93 2.29 2.669(2) 104 no
C12A H12A O2B 1_555 0.98 2.52 3.261(2) 132 yes
C12B H12B O2A 1_655 0.98 2.59 3.214(2) 122 no
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
C9A O1A C1A C2A -25.0(2) ?
C9A O1A C1A C15A 98.01(17) ?
C9A O1A C1A C22A -142.79(15) ?
O1A C1A C2A C3A 16.2(3) ?
C15A C1A C2A C3A -103.5(2) ?
C22A C1A C2A C3A 131.8(2) ?
C1A C2A C3A C4A -0.9(3) ?
C1A C2A C3A C14A 179.16(19) ?
C2A C3A C4A C9A -7.3(3) ?
C14A C3A C4A C9A 172.62(18) ?
C2A C3A C4A C5A 176.21(19) ?
C14A C3A C4A C5A -3.9(3) ?
C9A C4A C5A C6A 0.4(3) ?
C3A C4A C5A C6A 177.0(2) ?
C4A C5A C6A C7A 0.0(3) ?
C5A C6A C7A C8A -0.6(3) ?
C5A C6A C7A C10A 178.24(19) ?
C6A C7A C8A C9A 0.7(3) ?
C10A C7A C8A C9A -178.12(17) ?
C6A C7A C8A C13A -179.43(18) ?
C10A C7A C8A C13A 1.8(3) ?
C1A O1A C9A C8A -164.92(16) ?
C1A O1A C9A C4A 19.2(3) ?
C7A C8A C9A O1A -175.95(16) ?
C13A C8A C9A O1A 4.1(2) ?
C7A C8A C9A C4A -0.2(3) ?
C13A C8A C9A C4A 179.87(17) ?
C5A C4A C9A O1A 175.14(17) ?
C3A C4A C9A O1A -1.6(3) ?
C5A C4A C9A C8A -0.3(3) ?
C3A C4A C9A C8A -177.11(17) ?
C6A C7A C10A C11A 166.64(19) ?
C8A C7A C10A C11A -14.6(3) ?
C12A O2A C11A C10A 112.6(2) ?
C7A C10A C11A O2A -55.1(2) ?
C7A C10A C11A C12A 13.8(3) ?
C11A O2A C12A C13A -112.49(19) ?
C10A C11A C12A O2A -104.0(2) ?
O2A C11A C12A C13A 103.6(2) ?
C10A C11A C12A C13A -0.4(3) ?
O2A C12A C13A C8A 56.3(2) ?
C11A C12A C13A C8A -12.4(3) ?
C9A C8A C13A C12A -168.24(16) ?
C7A C8A C13A C12A 11.8(3) ?
O1A C1A C15A C16A -120.06(17) ?
C2A C1A C15A C16A 1.9(2) ?
C22A C1A C15A C16A 124.95(18) ?
O1A C1A C15A C20A 58.65(19) ?
C2A C1A C15A C20A -179.44(15) ?
C22A C1A C15A C20A -56.3(2) ?
C20A C15A C16A C17A 0.5(3) ?
C1A C15A C16A C17A 179.26(19) ?
C15A C16A C17A C18A -0.1(3) ?
C16A C17A C18A C19A -0.2(3) ?
C17A C18A C19A C20A 0.0(3) ?
C21A O3A C20A C19A -14.4(3) yes
C21A O3A C20A C15A 166.46(19) ?
C18A C19A C20A O3A -178.75(18) ?
C18A C19A C20A C15A 0.4(3) ?
C16A C15A C20A O3A 178.54(16) ?
C1A C15A C20A O3A -0.2(2) ?
C16A C15A C20A C19A -0.6(3) ?
C1A C15A C20A C19A -179.38(16) ?
O1A C1A C22A C23A 6.1(2) ?
C2A C1A C22A C23A -112.89(19) ?
C15A C1A C22A C23A 122.00(18) ?
O1A C1A C22A C27A -175.09(16) ?
C2A C1A C22A C27A 65.9(2) ?
C15A C1A C22A C27A -59.2(2) ?
C27A C22A C23A C24A 0.6(3) ?
C1A C22A C23A C24A 179.48(18) ?
C22A C23A C24A C25A -0.2(3) ?
C23A C24A C25A C26A -0.4(4) ?
C24A C25A C26A C27A 0.5(4) ?
C28A O4A C27A C26A -30.6(3) yes
C28A O4A C27A C22A 151.5(2) ?
C25A C26A C27A O4A -177.8(2) ?
C25A C26A C27A C22A 0.0(3) ?
C23A C22A C27A O4A 177.42(17) ?
C1A C22A C27A O4A -1.4(3) ?
C23A C22A C27A C26A -0.5(3) ?
C1A C22A C27A C26A -179.40(18) ?
C9B O1B C1B C2B 30.6(2) ?
C9B O1B C1B C15B -93.22(17) ?
C9B O1B C1B C22B 146.95(15) ?
O1B C1B C2B C3B -19.5(3) ?
C15B C1B C2B C3B 100.9(2) ?
C22B C1B C2B C3B -134.07(19) ?
C1B C2B C3B C4B 0.6(3) ?
C1B C2B C3B C14B -178.62(18) ?
C2B C3B C4B C5B -174.6(2) ?
C14B C3B C4B C5B 4.7(3) ?
C2B C3B C4B C9B 9.1(3) ?
C14B C3B C4B C9B -171.67(17) ?
C9B C4B C5B C6B -1.2(3) ?
C3B C4B C5B C6B -177.57(19) ?
C4B C5B C6B C7B 0.7(3) ?
C5B C6B C7B C8B 0.5(3) ?
C5B C6B C7B C10B -178.2(2) ?
C6B C7B C8B C9B -1.2(3) ?
C10B C7B C8B C9B 177.52(17) ?
C6B C7B C8B C13B 179.24(19) ?
C10B C7B C8B C13B -2.1(3) ?
C1B O1B C9B C8B 160.98(15) ?
C1B O1B C9B C4B -23.8(2) ?
C7B C8B C9B O1B 175.77(16) ?
C13B C8B C9B O1B -4.6(2) ?
C7B C8B C9B C4B 0.7(3) ?
C13B C8B C9B C4B -179.75(17) ?
C5B C4B C9B O1B -174.31(17) ?
C3B C4B C9B O1B 2.3(3) ?
C5B C4B C9B C8B 0.5(3) ?
C3B C4B C9B C8B 177.16(17) ?
C6B C7B C10B C11B -165.06(19) ?
C8B C7B C10B C11B 16.2(3) ?
C12B O2B C11B C10B -112.56(19) ?
C7B C10B C11B O2B 54.1(2) ?
C7B C10B C11B C12B -15.3(3) ?
C10B C11B C12B O2B 104.2(2) ?
O2B C11B C12B C13B -103.7(2) ?
C10B C11B C12B C13B 0.5(3) ?
C11B O2B C12B C13B 112.9(2) ?
C11B C12B C13B C8B 13.6(3) ?
O2B C12B C13B C8B -55.4(2) ?
C7B C8B C13B C12B -12.9(3) ?
C9B C8B C13B C12B 167.48(17) ?
O1B C1B C15B C16B 118.81(18) ?
C2B C1B C15B C16B -3.3(2) ?
C22B C1B C15B C16B -126.00(18) ?
O1B C1B C15B C20B -60.7(2) ?
C2B C1B C15B C20B 177.28(15) ?
C22B C1B C15B C20B 54.5(2) ?
C20B C15B C16B C17B -1.7(3) ?
C1B C15B C16B C17B 178.84(18) ?
C15B C16B C17B C18B 1.1(4) ?
C16B C17B C18B C19B 0.7(4) ?
C17B C18B C19B C20B -1.8(3) ?
C21B O3B C20B C19B 6.3(3) yes
C21B O3B C20B C15B -174.93(18) ?
C18B C19B C20B O3B 179.86(19) ?
C18B C19B C20B C15B 1.2(3) ?
C16B C15B C20B O3B -178.24(17) ?
C1B C15B C20B O3B 1.2(2) ?
C16B C15B C20B C19B 0.5(3) ?
C1B C15B C20B C19B -179.98(16) ?
O1B C1B C22B C23B -4.5(2) ?
C2B C1B C22B C23B 113.45(18) ?
C15B C1B C22B C23B -121.00(18) ?
O1B C1B C22B C27B 177.02(15) ?
C2B C1B C22B C27B -65.0(2) ?
C15B C1B C22B C27B 60.5(2) ?
C27B C22B C23B C24B 0.9(3) ?
C1B C22B C23B C24B -177.61(17) ?
C22B C23B C24B C25B -0.3(3) ?
C23B C24B C25B C26B -0.3(3) ?
C24B C25B C26B C27B 0.3(3) ?
C28B O4B C27B C26B -1.4(3) yes
C28B O4B C27B C22B 178.2(2) ?
C25B C26B C27B O4B 180.0(2) ?
C25B C26B C27B C22B 0.4(3) ?
C23B C22B C27B O4B 179.44(17) ?
C1B C22B C27B O4B -2.0(3) ?
C23B C22B C27B C26B -0.9(3) ?
C1B C22B C27B C26B 177.59(18) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21105708
