#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200216.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_2200216
loop_
_publ_author_name
'Senhaji, Fatima-Zahra'
'El-Bali, Brahim'
'Kerbal, Abdelali'
'Zenkouar, Mohammed'
'Tajdine, Janati'
'Bitit, Najib'
'Bolte, Michael'
_publ_section_title
;
 10-[2-(9-Anthryloxy)ethyl]-9-acridone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o134
_journal_page_last               o135
_journal_paper_doi               10.1107/S1600536801000782
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C29 H21 N O2'
_chemical_formula_sum            'C29 H21 N O2'
_chemical_formula_weight         415.47
_chemical_name_systematic        ?
_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                107.180(5)
_cell_angle_beta                 96.514(5)
_cell_angle_gamma                99.570(5)
_cell_formula_units_Z            4
_cell_length_a                   7.9833(6)
_cell_length_b                   14.6168(8)
_cell_length_c                   18.744(2)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     2029.7(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .886
_diffrn_measured_fraction_theta_max .886
_diffrn_measurement_device_type  'Siemens CCD three-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .0560
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22246
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1440
_diffrn_standards_number         123
_exptl_absorpt_coefficient_mu    .085
_exptl_absorpt_correction_T_max  .988
_exptl_absorpt_correction_T_min  .958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .51
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .14
_refine_diff_density_max         .249
_refine_diff_density_min         -.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .104
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0533P)²+0.2959P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .125
_reflns_number_gt                4798
_reflns_number_total             7927
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6003.cif
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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               2200216
_cod_database_fobs_code          2200216
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
O1 .27949(17) .27535(10) .18761(8) .0342(4) Uani d . 1 . . O
C1 .3113(3) .21240(15) .22828(12) .0319(5) Uani d . 1 . . C
C2 .3963(3) .25213(17) .30307(12) .0396(6) Uani d . 1 . . C
C3 .4461(3) .3547(2) .34079(14) .0547(7) Uani d . 1 . . C
H3 .4302 .3993 .3139 .066 Uiso calc R 1 . . H
C4 .5177(3) .3889(2) .41644(16) .0753(9) Uani d . 1 . . C
H4 .5502 .4574 .4423 .090 Uiso calc R 1 . . H
C5 .5430(4) .3204(3) .45626(16) .0816(11) Uani d . 1 . . C
H5 .5891 .3445 .5089 .098 Uiso calc R 1 . . H
C6 .5032(3) .2241(3) .42092(17) .0725(9) Uani d . 1 . . C
H6 .5264 .1813 .4485 .087 Uiso calc R 1 . . H
C7 .4277(3) .1842(2) .34373(13) .0505(7) Uani d . 1 . . C
C8 .3772(3) .0839(2) .30709(16) .0539(7) Uani d . 1 . . C
H8 .4046 .0402 .3332 .065 Uiso calc R 1 . . H
C9 .2886(3) .04634(18) .23394(15) .0467(6) Uani d . 1 . . C
C10 .2281(4) -.05682(18) .19613(19) .0592(8) Uani d . 1 . . C
H10 .2563 -.1016 .2210 .071 Uiso calc R 1 . . H
C11 .1327(4) -.0914(2) .12656(19) .0713(9) Uani d . 1 . . C
H11 .0945 -.1601 .1027 .086 Uiso calc R 1 . . H
C12 .0890(4) -.02647(19) .08880(16) .0609(7) Uani d . 1 . . C
H12 .0179 -.0518 .0402 .073 Uiso calc R 1 . . H
C13 .1466(3) .07187(16) .12063(13) .0436(6) Uani d . 1 . . C
H13 .1173 .1143 .0936 .052 Uiso calc R 1 . . H
C14 .2503(3) .11209(15) .19383(12) .0349(5) Uani d . 1 . . C
C15 .4121(3) .29040(15) .14411(12) .0343(5) Uani d . 1 . . C
H15A .4285 .2268 .1113 .041 Uiso calc R 1 . . H
H15B .5228 .3261 .1780 .041 Uiso calc R 1 . . H
C16 .3518(3) .35028(15) .09647(12) .0335(5) Uani d . 1 . . C
H16A .2381 .3151 .0651 .040 Uiso calc R 1 . . H
H16B .3379 .4139 .1303 .040 Uiso calc R 1 . . H
N17 .4748(2) .36787(12) .04693(9) .0308(4) Uani d . 1 . . N
C18 .4563(3) .30264(15) -.02586(12) .0319(5) Uani d . 1 . . C
C19 .3378(3) .21200(15) -.05010(13) .0393(5) Uani d . 1 . . C
H19 .2696 .1943 -.0160 .047 Uiso calc R 1 . . H
C20 .3200(3) .14924(16) -.12218(14) .0451(6) Uani d . 1 . . C
H20 .2387 .0888 -.1374 .054 Uiso calc R 1 . . H
C21 .4183(3) .17188(17) -.17388(13) .0463(6) Uani d . 1 . . C
H21 .4045 .1276 -.2238 .056 Uiso calc R 1 . . H
C22 .5352(3) .25927(16) -.15132(12) .0405(6) Uani d . 1 . . C
H22 .6025 .2755 -.1862 .049 Uiso calc R 1 . . H
C23 .5575(3) .32535(15) -.07771(12) .0322(5) Uani d . 1 . . C
C24 .6830(3) .41800(15) -.05659(12) .0323(5) Uani d . 1 . . C
O24 .76190(18) .44363(11) -.10304(8) .0407(4) Uani d . 1 . . O
C25 .7112(3) .47748(14) .02314(12) .0302(5) Uani d . 1 . . C
C26 .8428(3) .56241(15) .05064(13) .0360(5) Uani d . 1 . . C
H26 .9126 .5800 .0170 .043 Uiso calc R 1 . . H
C27 .8725(3) .62018(16) .12477(13) .0396(6) Uani d . 1 . . C
H27 .9626 .6770 .1426 .048 Uiso calc R 1 . . H
C28 .7690(3) .59479(15) .17389(13) .0394(6) Uani d . 1 . . C
H28 .7882 .6353 .2253 .047 Uiso calc R 1 . . H
C29 .6397(3) .51233(15) .14923(12) .0350(5) Uani d . 1 . . C
H29 .5716 .4960 .1839 .042 Uiso calc R 1 . . H
C30 .6069(2) .45158(14) .07310(12) .0294(5) Uani d . 1 . . C
O1A -.15790(17) .24023(10) .32763(8) .0367(4) Uani d . 1 . . O
C1A -.1203(2) .28802(15) .27553(12) .0300(5) Uani d . 1 . . C
C2A -.1767(2) .23783(15) .19863(12) .0319(5) Uani d . 1 . . C
C3A -.2762(3) .13987(15) .17098(14) .0406(6) Uani d . 1 . . C
H3A -.3021 .1056 .2056 .049 Uiso calc R 1 . . H
C4A -.3342(3) .09533(17) .09551(15) .0482(6) Uani d . 1 . . C
H4A -.4012 .0304 .0778 .058 Uiso calc R 1 . . H
C5A -.2955(3) .14501(17) .04309(14) .0472(6) Uani d . 1 . . C
H5A -.3373 .1131 -.0095 .057 Uiso calc R 1 . . H
C6A -.1996(3) .23750(16) .06700(12) .0392(5) Uani d . 1 . . C
H6A -.1735 .2690 .0307 .047 Uiso calc R 1 . . H
C7A -.1373(3) .28827(15) .14520(12) .0318(5) Uani d . 1 . . C
C8A -.0415(3) .38433(15) .17134(12) .0315(5) Uani d . 1 . . C
H8A -.0122 .4164 .1357 .038 Uiso calc R 1 . . H
C9A .0118(3) .43404(14) .24825(12) .0304(5) Uani d . 1 . . C
C10A .1097(3) .53256(15) .27671(13) .0381(5) Uani d . 1 . . C
H10A .1448 .5651 .2422 .046 Uiso calc R 1 . . H
C11A .1530(3) .58013(16) .35221(14) .0454(6) Uani d . 1 . . C
H11A .2192 .6453 .3700 .054 Uiso calc R 1 . . H
C12A .1006(3) .53398(17) .40491(13) .0465(6) Uani d . 1 . . C
H12A .1281 .5693 .4576 .056 Uiso calc R 1 . . H
C13A .0118(3) .44002(16) .38108(12) .0379(5) Uani d . 1 . . C
H13A -.0213 .4098 .4173 .045 Uiso calc R 1 . . H
C14A -.0327(3) .38586(14) .30233(11) .0298(5) Uani d . 1 . . C
C15A -.0148(3) .20431(15) .35478(12) .0326(5) Uani d . 1 . . C
H15C .0879 .2582 .3770 .039 Uiso calc R 1 . . H
H15D .0146 .1532 .3130 .039 Uiso calc R 1 . . H
C16A -.0741(3) .16179(15) .41476(12) .0333(5) Uani d . 1 . . C
H16C -.1071 .2133 .4549 .040 Uiso calc R 1 . . H
H16D -.1771 .1084 .3915 .040 Uiso calc R 1 . . H
N17A .0618(2) .12345(12) .44865(9) .0314(4) Uani d . 1 . . N
C18A .1734(3) .18252(15) .51470(12) .0338(5) Uani d . 1 . . C
C19A .1742(3) .28314(16) .54476(13) .0411(6) Uani d . 1 . . C
H19A .0985 .3117 .5193 .049 Uiso calc R 1 . . H
C20A .2833(3) .34004(17) .61039(14) .0482(6) Uani d . 1 . . C
H20A .2814 .4076 .6300 .058 Uiso calc R 1 . . H
C21A .3965(3) .30130(19) .64892(14) .0503(6) Uani d . 1 . . C
H21A .4718 .3417 .6943 .060 Uiso calc R 1 . . H
C22A .3976(3) .20368(17) .62034(13) .0417(6) Uani d . 1 . . C
H22A .4745 .1765 .6465 .050 Uiso calc R 1 . . H
C23A .2882(3) .14305(15) .55345(12) .0331(5) Uani d . 1 . . C
C24A .2934(3) .03923(16) .52560(12) .0342(5) Uani d . 1 . . C
O24A .38123(18) .00069(11) .56277(8) .0427(4) Uani d . 1 . . O
C25A .1882(3) -.01602(15) .45165(11) .0310(5) Uani d . 1 . . C
C26A .1978(3) -.11372(16) .41668(13) .0386(6) Uani d . 1 . . C
H26A .2752 -.1424 .4411 .046 Uiso calc R 1 . . H
C27A .0980(3) -.16869(17) .34812(13) .0424(6) Uani d . 1 . . C
H27A .1066 -.2346 .3250 .051 Uiso calc R 1 . . H
C28A -.0160(3) -.12658(16) .31296(13) .0393(5) Uani d . 1 . . C
H28A -.0869 -.1647 .2658 .047 Uiso calc R 1 . . H
C29A -.0283(3) -.03147(15) .34483(12) .0341(5) Uani d . 1 . . C
H29A -.1060 -.0041 .3193 .041 Uiso calc R 1 . . H
C30A .0735(3) .02628(15) .41520(12) .0308(5) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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
C1 O1 C15 111.77(14) ?
C2 C1 C14 122.15(19) ?
C2 C1 O1 118.91(19) ?
C14 C1 O1 118.87(19) ?
C1 C2 C3 122.6(2) ?
C1 C2 C7 117.4(2) ?
C3 C2 C7 119.9(2) ?
C4 C3 C2 119.6(3) ?
C4 C3 H3 120.2 ?
C2 C3 H3 120.2 ?
C3 C4 C5 119.6(3) ?
C3 C4 H4 120.2 ?
C5 C4 H4 120.2 ?
C6 C5 C4 121.5(3) ?
C6 C5 H5 119.3 ?
C4 C5 H5 119.3 ?
C5 C6 C7 121.7(3) ?
C5 C6 H6 119.1 ?
C7 C6 H6 119.1 ?
C8 C7 C6 122.4(3) ?
C8 C7 C2 120.0(2) ?
C6 C7 C2 117.6(3) ?
C9 C8 C7 121.6(2) ?
C9 C8 H8 119.2 ?
C7 C8 H8 119.2 ?
C8 C9 C14 119.3(2) ?
C8 C9 C10 122.6(2) ?
C14 C9 C10 118.1(2) ?
C11 C10 C9 121.5(2) ?
C11 C10 H10 119.3 ?
C9 C10 H10 119.3 ?
C10 C11 C12 120.2(3) ?
C10 C11 H11 119.9 ?
C12 C11 H11 119.9 ?
C13 C12 C11 121.1(3) ?
C13 C12 H12 119.5 ?
C11 C12 H12 119.5 ?
C12 C13 C14 120.8(2) ?
C12 C13 H13 119.6 ?
C14 C13 H13 119.6 ?
C1 C14 C13 122.41(19) ?
C1 C14 C9 119.3(2) ?
C13 C14 C9 118.2(2) ?
O1 C15 C16 106.17(16) ?
O1 C15 H15A 110.5 ?
C16 C15 H15A 110.5 ?
O1 C15 H15B 110.5 ?
C16 C15 H15B 110.5 ?
H15A C15 H15B 108.7 ?
N17 C16 C15 111.50(16) ?
N17 C16 H16A 109.3 ?
C15 C16 H16A 109.3 ?
N17 C16 H16B 109.3 ?
C15 C16 H16B 109.3 ?
H16A C16 H16B 108.0 ?
C18 N17 C30 120.73(17) ?
C18 N17 C16 119.92(17) ?
C30 N17 C16 119.34(17) ?
N17 C18 C19 121.51(19) ?
N17 C18 C23 120.55(18) ?
C19 C18 C23 117.9(2) ?
C20 C19 C18 120.7(2) ?
C20 C19 H19 119.7 ?
C18 C19 H19 119.7 ?
C19 C20 C21 121.6(2) ?
C19 C20 H20 119.2 ?
C21 C20 H20 119.2 ?
C22 C21 C20 118.7(2) ?
C22 C21 H21 120.6 ?
C20 C21 H21 120.6 ?
C21 C22 C23 121.4(2) ?
C21 C22 H22 119.3 ?
C23 C22 H22 119.3 ?
C22 C23 C18 119.7(2) ?
C22 C23 C24 119.25(19) ?
C18 C23 C24 121.0(2) ?
O24 C24 C25 122.28(19) ?
O24 C24 C23 122.2(2) ?
C25 C24 C23 115.52(18) y
C26 C25 C30 119.3(2) ?
C26 C25 C24 119.67(19) ?
C30 C25 C24 120.99(19) ?
C27 C26 C25 121.4(2) ?
C27 C26 H26 119.3 ?
C25 C26 H26 119.3 ?
C26 C27 C28 119.2(2) ?
C26 C27 H27 120.4 ?
C28 C27 H27 120.4 ?
C29 C28 C27 121.1(2) ?
C29 C28 H28 119.4 ?
C27 C28 H28 119.4 ?
C28 C29 C30 120.7(2) ?
C28 C29 H29 119.7 ?
C30 C29 H29 119.7 ?
N17 C30 C29 121.39(18) ?
N17 C30 C25 120.32(19) ?
C29 C30 C25 118.29(19) ?
C1A O1A C15A 112.82(14) ?
O1A C1A C2A 118.88(18) ?
O1A C1A C14A 118.80(19) ?
C2A C1A C14A 122.28(18) ?
C1A C2A C3A 122.65(19) ?
C1A C2A C7A 118.34(18) ?
C3A C2A C7A 119.0(2) ?
C4A C3A C2A 120.5(2) ?
C4A C3A H3A 119.8 ?
C2A C3A H3A 119.8 ?
C3A C4A C5A 120.5(2) ?
C3A C4A H4A 119.8 ?
C5A C4A H4A 119.8 ?
C6A C5A C4A 120.8(2) ?
C6A C5A H5A 119.6 ?
C4A C5A H5A 119.6 ?
C5A C6A C7A 121.3(2) ?
C5A C6A H6A 119.4 ?
C7A C6A H6A 119.4 ?
C8A C7A C6A 122.34(19) ?
C8A C7A C2A 119.69(19) ?
C6A C7A C2A 117.97(19) ?
C9A C8A C7A 121.37(18) ?
C9A C8A H8A 119.3 ?
C7A C8A H8A 119.3 ?
C8A C9A C10A 122.62(18) ?
C8A C9A C14A 119.48(18) ?
C10A C9A C14A 117.9(2) ?
C11A C10A C9A 120.9(2) ?
C11A C10A H10A 119.5 ?
C9A C10A H10A 119.5 ?
C10A C11A C12A 120.8(2) ?
C10A C11A H11A 119.6 ?
C12A C11A H11A 119.6 ?
C13A C12A C11A 120.7(2) ?
C13A C12A H12A 119.7 ?
C11A C12A H12A 119.7 ?
C12A C13A C14A 120.7(2) ?
C12A C13A H13A 119.6 ?
C14A C13A H13A 119.6 ?
C1A C14A C13A 122.44(18) ?
C1A C14A C9A 118.67(19) ?
C13A C14A C9A 118.88(19) ?
O1A C15A C16A 105.49(15) ?
O1A C15A H15C 110.6 ?
C16A C15A H15C 110.6 ?
O1A C15A H15D 110.6 ?
C16A C15A H15D 110.6 ?
H15C C15A H15D 108.8 ?
N17A C16A C15A 111.46(16) ?
N17A C16A H16C 109.3 ?
C15A C16A H16C 109.3 ?
N17A C16A H16D 109.3 ?
C15A C16A H16D 109.3 ?
H16C C16A H16D 108.0 ?
C18A N17A C30A 120.73(17) ?
C18A N17A C16A 120.10(17) ?
C30A N17A C16A 119.13(17) ?
N17A C18A C23A 120.63(19) ?
N17A C18A C19A 121.17(19) ?
C23A C18A C19A 118.2(2) ?
C20A C19A C18A 120.5(2) ?
C20A C19A H19A 119.8 ?
C18A C19A H19A 119.8 ?
C19A C20A C21A 121.5(2) ?
C19A C20A H20A 119.2 ?
C21A C20A H20A 119.2 ?
C22A C21A C20A 118.7(2) ?
C22A C21A H21A 120.6 ?
C20A C21A H21A 120.6 ?
C21A C22A C23A 121.5(2) ?
C21A C22A H22A 119.2 ?
C23A C22A H22A 119.2 ?
C22A C23A C18A 119.6(2) ?
C22A C23A C24A 119.43(19) ?
C18A C23A C24A 121.0(2) ?
O24A C24A C25A 122.4(2) ?
O24A C24A C23A 122.1(2) ?
C25A C24A C23A 115.54(18) y
C26A C25A C30A 119.1(2) ?
C26A C25A C24A 119.79(19) ?
C30A C25A C24A 121.10(19) ?
C27A C26A C25A 121.5(2) ?
C27A C26A H26A 119.3 ?
C25A C26A H26A 119.3 ?
C26A C27A C28A 119.0(2) ?
C26A C27A H27A 120.5 ?
C28A C27A H27A 120.5 ?
C29A C28A C27A 121.3(2) ?
C29A C28A H28A 119.3 ?
C27A C28A H28A 119.3 ?
C28A C29A C30A 120.5(2) ?
C28A C29A H29A 119.7 ?
C30A C29A H29A 119.7 ?
N17A C30A C25A 120.26(19) ?
N17A C30A C29A 121.17(18) ?
C25A C30A C29A 118.57(19) ?
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
O1 C1 . 1.393(2) y
O1 C15 . 1.435(2) y
C1 C2 . 1.391(3) ?
C1 C14 . 1.391(3) ?
C2 C3 . 1.420(3) ?
C2 C7 . 1.455(3) ?
C3 C4 . 1.374(3) ?
C3 H3 . .9500 ?
C4 C5 . 1.440(4) ?
C4 H4 . .9500 ?
C5 C6 . 1.332(4) ?
C5 H5 . .9500 ?
C6 C7 . 1.408(4) ?
C6 H6 . .9500 ?
C7 C8 . 1.389(4) ?
C8 C9 . 1.374(3) ?
C8 H8 . .9500 ?
C9 C14 . 1.433(3) ?
C9 C10 . 1.435(3) ?
C10 C11 . 1.339(4) ?
C10 H10 . .9500 ?
C11 C12 . 1.405(4) ?
C11 H11 . .9500 ?
C12 C13 . 1.358(3) ?
C12 H12 . .9500 ?
C13 C14 . 1.420(3) ?
C13 H13 . .9500 ?
C15 C16 . 1.516(3) ?
C15 H15A . .9900 ?
C15 H15B . .9900 ?
C16 N17 . 1.468(2) y
C16 H16A . .9900 ?
C16 H16B . .9900 ?
N17 C18 . 1.390(3) y
N17 C30 . 1.396(2) y
C18 C19 . 1.410(3) ?
C18 C23 . 1.409(3) ?
C19 C20 . 1.367(3) ?
C19 H19 . .9500 ?
C20 C21 . 1.393(3) ?
C20 H20 . .9500 ?
C21 C22 . 1.370(3) ?
C21 H21 . .9500 ?
C22 C23 . 1.403(3) ?
C22 H22 . .9500 ?
C23 C24 . 1.462(3) ?
C24 O24 . 1.238(2) y
C24 C25 . 1.460(3) ?
C25 C26 . 1.406(3) ?
C25 C30 . 1.412(3) ?
C26 C27 . 1.366(3) ?
C26 H26 . .9500 ?
C27 C28 . 1.393(3) ?
C27 H27 . .9500 ?
C28 C29 . 1.371(3) ?
C28 H28 . .9500 ?
C29 C30 . 1.408(3) ?
C29 H29 . .9500 ?
O1A C1A . 1.390(2) y
O1A C15A . 1.437(2) y
C1A C2A . 1.392(3) ?
C1A C14A . 1.397(3) ?
C2A C3A . 1.428(3) ?
C2A C7A . 1.441(3) ?
C3A C4A . 1.359(3) ?
C3A H3A . .9500 ?
C4A C5A . 1.416(3) ?
C4A H4A . .9500 ?
C5A C6A . 1.354(3) ?
C5A H5A . .9500 ?
C6A C7A . 1.420(3) ?
C6A H6A . .9500 ?
C7A C8A . 1.396(3) ?
C8A C9A . 1.388(3) ?
C8A H8A . .9500 ?
C9A C10A . 1.430(3) ?
C9A C14A . 1.439(3) ?
C10A C11A . 1.354(3) ?
C10A H10A . .9500 ?
C11A C12A . 1.414(3) ?
C11A H11A . .9500 ?
C12A C13A . 1.353(3) ?
C12A H12A . .9500 ?
C13A C14A . 1.424(3) ?
C13A H13A . .9500 ?
C15A C16A . 1.520(2) ?
C15A H15C . .9900 ?
C15A H15D . .9900 ?
C16A N17A . 1.466(2) y
C16A H16C . .9900 ?
C16A H16D . .9900 ?
N17A C18A . 1.391(3) y
N17A C30A . 1.397(2) y
C18A C23A . 1.405(3) ?
C18A C19A . 1.410(3) ?
C19A C20A . 1.369(3) ?
C19A H19A . .9500 ?
C20A C21A . 1.386(3) ?
C20A H20A . .9500 ?
C21A C22A . 1.370(3) ?
C21A H21A . .9500 ?
C22A C23A . 1.399(3) ?
C22A H22A . .9500 ?
C23A C24A . 1.461(3) ?
C24A O24A . 1.244(2) y
C24A C25A . 1.459(3) ?
C25A C26A . 1.403(3) ?
C25A C30A . 1.409(3) ?
C26A C27A . 1.370(3) ?
C26A H26A . .9500 ?
C27A C28A . 1.390(3) ?
C27A H27A . .9500 ?
C28A C29A . 1.366(3) ?
C28A H28A . .9500 ?
C29A C30A . 1.408(3) ?
C29A H29A . .9500 ?
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
C15 O1 C1 C2 94.4(2)
C15 O1 C1 C14 -88.5(2)
C14 C1 C2 C3 -174.52(19)
O1 C1 C2 C3 2.5(3)
C14 C1 C2 C7 3.1(3)
O1 C1 C2 C7 -179.86(17)
C1 C2 C3 C4 175.0(2)
C7 C2 C3 C4 -2.6(3)
C2 C3 C4 C5 .7(4)
C3 C4 C5 C6 2.0(4)
C4 C5 C6 C7 -2.8(4)
C5 C6 C7 C8 -176.6(2)
C5 C6 C7 C2 .8(4)
C1 C2 C7 C8 1.6(3)
C3 C2 C7 C8 179.3(2)
C1 C2 C7 C6 -175.8(2)
C3 C2 C7 C6 1.8(3)
C6 C7 C8 C9 173.5(2)
C2 C7 C8 C9 -3.8(3)
C7 C8 C9 C14 1.3(3)
C7 C8 C9 C10 -177.0(2)
C8 C9 C10 C11 175.7(2)
C14 C9 C10 C11 -2.6(3)
C9 C10 C11 C12 -.2(4)
C10 C11 C12 C13 2.2(4)
C11 C12 C13 C14 -1.3(4)
C2 C1 C14 C13 172.7(2)
O1 C1 C14 C13 -4.4(3)
C2 C1 C14 C9 -5.6(3)
O1 C1 C14 C9 177.34(17)
C12 C13 C14 C1 -179.9(2)
C12 C13 C14 C9 -1.6(3)
C8 C9 C14 C1 3.4(3)
C10 C9 C14 C1 -178.26(19)
C8 C9 C14 C13 -175.0(2)
C10 C9 C14 C13 3.4(3)
C1 O1 C15 C16 173.84(17)
O1 C15 C16 N17 -178.01(16)
C15 C16 N17 C18 90.9(2)
C15 C16 N17 C30 -90.6(2)
C30 N17 C18 C19 172.05(18)
C16 N17 C18 C19 -9.5(3)
C30 N17 C18 C23 -7.5(3)
C16 N17 C18 C23 170.94(17)
N17 C18 C19 C20 179.25(18)
C23 C18 C19 C20 -1.2(3)
C18 C19 C20 C21 .5(3)
C19 C20 C21 C22 .0(3)
C20 C21 C22 C23 .2(3)
C21 C22 C23 C18 -1.0(3)
C21 C22 C23 C24 -179.55(19)
N17 C18 C23 C22 -179.01(17)
C19 C18 C23 C22 1.4(3)
N17 C18 C23 C24 -.5(3)
C19 C18 C23 C24 179.97(18)
C22 C23 C24 O24 5.4(3)
C18 C23 C24 O24 -173.20(18)
C22 C23 C24 C25 -173.70(17)
C18 C23 C24 C25 7.7(3)
O24 C24 C25 C26 -6.0(3)
C23 C24 C25 C26 173.01(17)
O24 C24 C25 C30 173.30(18)
C23 C24 C25 C30 -7.6(3)
C30 C25 C26 C27 .3(3)
C24 C25 C26 C27 179.66(18)
C25 C26 C27 C28 -.6(3)
C26 C27 C28 C29 .8(3)
C27 C28 C29 C30 -.8(3)
C18 N17 C30 C29 -172.57(17)
C16 N17 C30 C29 9.0(3)
C18 N17 C30 C25 7.6(3)
C16 N17 C30 C25 -170.86(16)
C28 C29 C30 N17 -179.40(18)
C28 C29 C30 C25 .4(3)
C26 C25 C30 N17 179.63(17)
C24 C25 C30 N17 .3(3)
C26 C25 C30 C29 -.2(3)
C24 C25 C30 C29 -179.56(17)
C15A O1A C1A C2A 100.3(2)
C15A O1A C1A C14A -82.0(2)
O1A C1A C2A C3A 1.9(3)
C14A C1A C2A C3A -175.75(19)
O1A C1A C2A C7A 179.83(17)
C14A C1A C2A C7A 2.2(3)
C1A C2A C3A C4A 177.3(2)
C7A C2A C3A C4A -.6(3)
C2A C3A C4A C5A .6(3)
C3A C4A C5A C6A .3(3)
C4A C5A C6A C7A -1.1(3)
C5A C6A C7A C8A -178.6(2)
C5A C6A C7A C2A 1.0(3)
C1A C2A C7A C8A 1.4(3)
C3A C2A C7A C8A 179.41(19)
C1A C2A C7A C6A -178.18(18)
C3A C2A C7A C6A -.2(3)
C6A C7A C8A C9A 177.20(19)
C2A C7A C8A C9A -2.4(3)
C7A C8A C9A C10A -179.82(19)
C7A C8A C9A C14A -.2(3)
C8A C9A C10A C11A 177.1(2)
C14A C9A C10A C11A -2.6(3)
C9A C10A C11A C12A -.8(3)
C10A C11A C12A C13A 2.5(3)
C11A C12A C13A C14A -.7(3)
O1A C1A C14A C13A -3.3(3)
C2A C1A C14A C13A 174.34(19)
O1A C1A C14A C9A 177.66(17)
C2A C1A C14A C9A -4.7(3)
C12A C13A C14A C1A 178.3(2)
C12A C13A C14A C9A -2.7(3)
C8A C9A C14A C1A 3.6(3)
C10A C9A C14A C1A -176.69(18)
C8A C9A C14A C13A -175.42(19)
C10A C9A C14A C13A 4.2(3)
C1A O1A C15A C16A 175.82(17)
O1A C15A C16A N17A -179.05(16)
C15A C16A N17A C18A 93.3(2)
C15A C16A N17A C30A -88.8(2)
C30A N17A C18A C23A -6.6(3)
C16A N17A C18A C23A 171.19(17)
C30A N17A C18A C19A 173.62(17)
C16A N17A C18A C19A -8.6(3)
N17A C18A C19A C20A 179.13(19)
C23A C18A C19A C20A -.6(3)
C18A C19A C20A C21A .4(3)
C19A C20A C21A C22A -.3(3)
C20A C21A C22A C23A .2(3)
C21A C22A C23A C18A -.4(3)
C21A C22A C23A C24A -179.51(19)
N17A C18A C23A C22A -179.14(17)
C19A C18A C23A C22A .6(3)
N17A C18A C23A C24A -.1(3)
C19A C18A C23A C24A 179.67(18)
C22A C23A C24A O24A 6.4(3)
C18A C23A C24A O24A -172.68(18)
C22A C23A C24A C25A -173.88(17)
C18A C23A C24A C25A 7.1(3)
O24A C24A C25A C26A -6.6(3)
C23A C24A C25A C26A 173.67(17)
O24A C24A C25A C30A 171.88(18)
C23A C24A C25A C30A -7.9(3)
C30A C25A C26A C27A -.1(3)
C24A C25A C26A C27A 178.41(18)
C25A C26A C27A C28A -.5(3)
C26A C27A C28A C29A 1.0(3)
C27A C28A C29A C30A -.9(3)
C18A N17A C30A C25A 5.8(3)
C16A N17A C30A C25A -172.03(16)
C18A N17A C30A C29A -174.23(17)
C16A N17A C30A C29A 7.9(3)
C26A C25A C30A N17A -179.81(17)
C24A C25A C30A N17A 1.7(3)
C26A C25A C30A C29A .2(3)
C24A C25A C30A C29A -178.25(17)
C28A C29A C30A N17A -179.69(17)
C28A C29A C30A C25A .3(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24730981
