#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/97/2229748.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_2229748
loop_
_publ_author_name
'Abdelhamid, Antar A.'
'Mohamed, Shaaban Kamel'
'Allahverdiyev, Mirze A.'
'Gurbanov, Atash V.'
'Ng, Seik Weng'
_publ_section_title
;
 3,3,6,6-Tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,5,6,7,8,9-octahydro-1H-xanthene-1,8-dione
;
_journal_coeditor_code           LH5213
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o785
_journal_paper_doi               10.1107/S1600536811007318
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C39 H45 N O6'
_chemical_formula_moiety         'C39 H45 N O6'
_chemical_formula_sum            'C39 H45 N O6'
_chemical_formula_weight         623.76
_chemical_name_systematic
;
3,3,6,6-Tetramethyl-9-[6-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-
octahydro-1H-xanthen-9-yl)pyridin-2-yl]-2,3,4,5,6,7,8,9-octahydro-
1H-xanthene-1,8-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.8460(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.1384(8)
_cell_length_b                   10.0371(4)
_cell_length_c                   14.4408(5)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     3365.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'φ and 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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35921
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+1.4985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                6410
_reflns_number_total             7717
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5213.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229748
_cod_database_fobs_code          2229748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.25761(4) 0.57513(8) 0.57197(6) 0.01520(18) Uani d . 1 . .
O O2 0.14471(4) 0.79864(10) 0.29720(7) 0.0240(2) Uani d . 1 . .
O O3 0.36827(4) 0.79429(9) 0.39499(7) 0.0219(2) Uani d . 1 . .
O O4 0.24055(4) 0.16338(10) 0.42959(6) 0.0194(2) Uani d . 1 . .
O O5 0.35334(4) 0.23059(10) 0.21320(7) 0.0235(2) Uani d . 1 . .
O O6 0.12820(4) 0.24399(11) 0.11215(7) 0.0283(2) Uani d . 1 . .
N N1 0.24746(4) 0.48227(10) 0.31079(7) 0.0153(2) Uani d . 1 . .
C C1 0.25467(5) 0.61420(12) 0.30329(8) 0.0139(2) Uani d . 1 . .
C C2 0.26132(5) 0.67429(13) 0.22082(9) 0.0171(2) Uani d . 1 . .
H H2 0.2668 0.7678 0.2187 0.020 Uiso calc R 1 . .
C C3 0.25984(5) 0.59557(13) 0.14138(9) 0.0185(3) Uani d . 1 . .
H H3 0.2644 0.6341 0.0838 0.022 Uiso calc R 1 . .
C C4 0.25163(5) 0.46041(13) 0.14736(9) 0.0163(2) Uani d . 1 . .
H H4 0.2498 0.4044 0.0936 0.020 Uiso calc R 1 . .
C C5 0.24614(5) 0.40734(12) 0.23306(8) 0.0142(2) Uani d . 1 . .
C C6 0.25609(5) 0.70059(12) 0.39089(8) 0.0143(2) Uani d . 1 . .
H H6 0.2567 0.7960 0.3712 0.017 Uiso calc R 1 . .
C C7 0.30987(5) 0.67488(12) 0.47187(9) 0.0144(2) Uani d . 1 . .
C C8 0.36561(5) 0.72160(12) 0.46172(9) 0.0160(2) Uani d . 1 . .
C C9 0.41928(5) 0.67402(13) 0.53518(9) 0.0189(3) Uani d . 1 . .
H H9A 0.4512 0.7362 0.5355 0.023 Uiso calc R 1 . .
H H9B 0.4300 0.5855 0.5151 0.023 Uiso calc R 1 . .
C C10 0.41313(5) 0.66312(13) 0.63785(9) 0.0196(3) Uani d . 1 . .
C C11 0.35893(5) 0.58161(13) 0.63655(9) 0.0168(2) Uani d . 1 . .
H H11A 0.3680 0.4857 0.6343 0.020 Uiso calc R 1 . .
H H11B 0.3484 0.5980 0.6972 0.020 Uiso calc R 1 . .
C C12 0.30824(5) 0.61373(12) 0.55352(9) 0.0139(2) Uani d . 1 . .
C C13 0.46594(6) 0.59178(16) 0.70204(11) 0.0294(3) Uani d . 1 . .
H H13A 0.5007 0.6430 0.7034 0.044 Uiso calc R 1 . .
H H13B 0.4690 0.5026 0.6763 0.044 Uiso calc R 1 . .
H H13C 0.4619 0.5842 0.7675 0.044 Uiso calc R 1 . .
C C14 0.40892(6) 0.80262(14) 0.67847(10) 0.0260(3) Uani d . 1 . .
H H14A 0.4436 0.8535 0.6789 0.039 Uiso calc R 1 . .
H H14B 0.4054 0.7951 0.7443 0.039 Uiso calc R 1 . .
H H14C 0.3750 0.8484 0.6382 0.039 Uiso calc R 1 . .
C C15 0.20391(5) 0.68011(12) 0.42723(9) 0.0148(2) Uani d . 1 . .
C C16 0.14805(5) 0.73105(13) 0.36908(9) 0.0172(2) Uani d . 1 . .
C C17 0.09520(5) 0.69456(13) 0.40051(9) 0.0193(3) Uani d . 1 . .
H H17A 0.0811 0.6065 0.3731 0.023 Uiso calc R 1 . .
H H17B 0.0646 0.7607 0.3737 0.023 Uiso calc R 1 . .
C C18 0.10563(5) 0.68897(13) 0.51000(9) 0.0181(3) Uani d . 1 . .
C C19 0.15724(5) 0.59658(12) 0.55268(9) 0.0174(2) Uani d . 1 . .
H H19A 0.1704 0.6102 0.6232 0.021 Uiso calc R 1 . .
H H19B 0.1446 0.5028 0.5409 0.021 Uiso calc R 1 . .
C C20 0.20658(5) 0.62020(12) 0.51102(9) 0.0144(2) Uani d . 1 . .
C C21 0.05265(6) 0.63199(15) 0.53434(11) 0.0254(3) Uani d . 1 . .
H H21A 0.0194 0.6899 0.5076 0.038 Uiso calc R 1 . .
H H21B 0.0599 0.6270 0.6044 0.038 Uiso calc R 1 . .
H H21C 0.0446 0.5426 0.5067 0.038 Uiso calc R 1 . .
C C22 0.11671(6) 0.82998(13) 0.55179(10) 0.0212(3) Uani d . 1 . .
H H22A 0.0832 0.8864 0.5234 0.032 Uiso calc R 1 . .
H H22B 0.1508 0.8673 0.5369 0.032 Uiso calc R 1 . .
H H22C 0.1232 0.8264 0.6218 0.032 Uiso calc R 1 . .
C C23 0.24111(5) 0.25647(12) 0.24168(8) 0.0152(2) Uani d . 1 . .
H H23 0.2399 0.2159 0.1779 0.018 Uiso calc R 1 . .
C C24 0.29335(5) 0.20300(12) 0.31524(9) 0.0158(2) Uani d . 1 . .
C C25 0.34866(6) 0.19442(12) 0.29151(9) 0.0174(3) Uani d . 1 . .
C C26 0.39889(5) 0.13376(13) 0.36653(9) 0.0185(3) Uani d . 1 . .
H H26A 0.4353 0.1653 0.3551 0.022 Uiso calc R 1 . .
H H26B 0.3975 0.0356 0.3592 0.022 Uiso calc R 1 . .
C C27 0.39860(5) 0.16943(13) 0.46965(9) 0.0184(3) Uani d . 1 . .
C C28 0.34085(5) 0.12467(13) 0.48417(9) 0.0188(3) Uani d . 1 . .
H H28A 0.3407 0.0264 0.4899 0.023 Uiso calc R 1 . .
H H28B 0.3365 0.1628 0.5451 0.023 Uiso calc R 1 . .
C C29 0.29112(5) 0.16688(12) 0.40344(9) 0.0163(2) Uani d . 1 . .
C C30 0.44699(6) 0.09678(15) 0.54235(10) 0.0252(3) Uani d . 1 . .
H H30A 0.4462 0.1207 0.6078 0.038 Uiso calc R 1 . .
H H30B 0.4841 0.1226 0.5326 0.038 Uiso calc R 1 . .
H H30C 0.4417 0.0004 0.5334 0.038 Uiso calc R 1 . .
C C31 0.40642(6) 0.31961(14) 0.48608(11) 0.0253(3) Uani d . 1 . .
H H31A 0.4061 0.3410 0.5522 0.038 Uiso calc R 1 . .
H H31B 0.3749 0.3669 0.4408 0.038 Uiso calc R 1 . .
H H31C 0.4432 0.3472 0.4758 0.038 Uiso calc R 1 . .
C C32 0.18784(5) 0.21360(12) 0.26884(9) 0.0160(2) Uani d . 1 . .
C C33 0.13235(6) 0.20954(13) 0.19479(9) 0.0195(3) Uani d . 1 . .
C C34 0.08132(6) 0.15408(15) 0.22403(9) 0.0237(3) Uani d . 1 . .
H H34A 0.0800 0.0564 0.2142 0.028 Uiso calc R 1 . .
H H34B 0.0456 0.1920 0.1811 0.028 Uiso calc R 1 . .
C C35 0.08224(5) 0.18284(13) 0.32849(9) 0.0186(3) Uani d . 1 . .
C C36 0.13980(5) 0.13223(13) 0.39325(9) 0.0180(3) Uani d . 1 . .
H H36A 0.1451 0.1668 0.4593 0.022 Uiso calc R 1 . .
H H36B 0.1388 0.0337 0.3962 0.022 Uiso calc R 1 . .
C C37 0.18971(5) 0.17401(12) 0.35799(9) 0.0159(2) Uani d . 1 . .
C C38 0.03288(6) 0.10894(15) 0.35365(10) 0.0254(3) Uani d . 1 . .
H H38A -0.0040 0.1410 0.3124 0.038 Uiso calc R 1 . .
H H38B 0.0345 0.1253 0.4213 0.038 Uiso calc R 1 . .
H H38C 0.0365 0.0132 0.3434 0.038 Uiso calc R 1 . .
C C39 0.07642(6) 0.33236(14) 0.34388(11) 0.0258(3) Uani d . 1 . .
H H39A 0.0396 0.3640 0.3023 0.039 Uiso calc R 1 . .
H H39B 0.1081 0.3797 0.3278 0.039 Uiso calc R 1 . .
H H39C 0.0779 0.3491 0.4114 0.039 Uiso calc R 1 . .
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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 O1 C20 . . 118.01(9) ?
C29 O4 C37 . . 117.95(9) ?
C1 N1 C5 . . 117.26(10) ?
N1 C1 C2 . . 123.18(11) ?
N1 C1 C6 . . 117.84(10) ?
C2 C1 C6 . . 118.97(11) ?
C1 C2 C3 . . 118.79(12) ?
C1 C2 H2 . . 120.6 ?
C3 C2 H2 . . 120.6 ?
C4 C3 C2 . . 118.78(11) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C3 C4 C5 . . 119.01(11) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 122.97(11) ?
N1 C5 C23 . . 118.10(10) ?
C4 C5 C23 . . 118.87(11) ?
C15 C6 C7 . . 109.28(10) ?
C15 C6 C1 . . 112.32(10) ?
C7 C6 C1 . . 111.35(10) ?
C15 C6 H6 . . 107.9 ?
C7 C6 H6 . . 107.9 ?
C1 C6 H6 . . 107.9 ?
C12 C7 C8 . . 118.80(11) ?
C12 C7 C6 . . 122.23(11) ?
C8 C7 C6 . . 118.95(10) ?
O3 C8 C7 . . 120.99(11) ?
O3 C8 C9 . . 121.47(11) ?
C7 C8 C9 . . 117.52(10) ?
C8 C9 C10 . . 114.25(10) ?
C8 C9 H9A . . 108.7 ?
C10 C9 H9A . . 108.7 ?
C8 C9 H9B . . 108.7 ?
C10 C9 H9B . . 108.7 ?
H9A C9 H9B . . 107.6 ?
C14 C10 C13 . . 109.05(11) ?
C14 C10 C9 . . 109.82(11) ?
C13 C10 C9 . . 109.49(11) ?
C14 C10 C11 . . 110.21(11) ?
C13 C10 C11 . . 108.83(11) ?
C9 C10 C11 . . 109.42(10) ?
C12 C11 C10 . . 113.69(10) ?
C12 C11 H11A . . 108.8 ?
C10 C11 H11A . . 108.8 ?
C12 C11 H11B . . 108.8 ?
C10 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
C7 C12 O1 . . 122.73(11) ?
C7 C12 C11 . . 126.18(11) ?
O1 C12 C11 . . 111.07(10) ?
C10 C13 H13A . . 109.5 ?
C10 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C10 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C10 C14 H14A . . 109.5 ?
C10 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C10 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C20 C15 C16 . . 118.88(11) ?
C20 C15 C6 . . 122.60(11) ?
C16 C15 C6 . . 118.50(11) ?
O2 C16 C15 . . 120.94(12) ?
O2 C16 C17 . . 121.57(11) ?
C15 C16 C17 . . 117.48(11) ?
C16 C17 C18 . . 113.85(10) ?
C16 C17 H17A . . 108.8 ?
C18 C17 H17A . . 108.8 ?
C16 C17 H17B . . 108.8 ?
C18 C17 H17B . . 108.8 ?
H17A C17 H17B . . 107.7 ?
C21 C18 C17 . . 109.83(11) ?
C21 C18 C22 . . 108.80(11) ?
C17 C18 C22 . . 109.51(11) ?
C21 C18 C19 . . 108.62(10) ?
C17 C18 C19 . . 108.78(10) ?
C22 C18 C19 . . 111.30(10) ?
C20 C19 C18 . . 112.98(10) ?
C20 C19 H19A . . 109.0 ?
C18 C19 H19A . . 109.0 ?
C20 C19 H19B . . 109.0 ?
C18 C19 H19B . . 109.0 ?
H19A C19 H19B . . 107.8 ?
C15 C20 O1 . . 122.60(11) ?
C15 C20 C19 . . 126.13(11) ?
O1 C20 C19 . . 111.25(10) ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C18 C22 H22A . . 109.5 ?
C18 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C18 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C32 C23 C24 . . 108.91(10) ?
C32 C23 C5 . . 113.40(10) ?
C24 C23 C5 . . 109.91(10) ?
C32 C23 H23 . . 108.2 ?
C24 C23 H23 . . 108.2 ?
C5 C23 H23 . . 108.2 ?
C29 C24 C25 . . 118.76(11) ?
C29 C24 C23 . . 121.54(11) ?
C25 C24 C23 . . 119.66(10) ?
O5 C25 C24 . . 121.22(12) ?
O5 C25 C26 . . 121.50(11) ?
C24 C25 C26 . . 117.23(10) ?
C25 C26 C27 . . 112.66(10) ?
C25 C26 H26A . . 109.1 ?
C27 C26 H26A . . 109.1 ?
C25 C26 H26B . . 109.1 ?
C27 C26 H26B . . 109.1 ?
H26A C26 H26B . . 107.8 ?
C30 C27 C31 . . 108.98(11) ?
C30 C27 C28 . . 108.65(11) ?
C31 C27 C28 . . 110.25(11) ?
C30 C27 C26 . . 110.53(11) ?
C31 C27 C26 . . 110.34(11) ?
C28 C27 C26 . . 108.06(10) ?
C29 C28 C27 . . 112.24(10) ?
C29 C28 H28A . . 109.2 ?
C27 C28 H28A . . 109.2 ?
C29 C28 H28B . . 109.2 ?
C27 C28 H28B . . 109.2 ?
H28A C28 H28B . . 107.9 ?
C24 C29 O4 . . 122.55(11) ?
C24 C29 C28 . . 126.06(11) ?
O4 C29 C28 . . 111.39(10) ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C27 C31 H31A . . 109.5 ?
C27 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C27 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C37 C32 C33 . . 118.51(11) ?
C37 C32 C23 . . 121.95(11) ?
C33 C32 C23 . . 119.49(11) ?
O6 C33 C32 . . 121.28(12) ?
O6 C33 C34 . . 121.44(12) ?
C32 C33 C34 . . 117.21(11) ?
C33 C34 C35 . . 114.32(11) ?
C33 C34 H34A . . 108.7 ?
C35 C34 H34A . . 108.7 ?
C33 C34 H34B . . 108.7 ?
C35 C34 H34B . . 108.7 ?
H34A C34 H34B . . 107.6 ?
C38 C35 C39 . . 109.44(11) ?
C38 C35 C34 . . 109.89(11) ?
C39 C35 C34 . . 110.57(11) ?
C38 C35 C36 . . 109.23(11) ?
C39 C35 C36 . . 109.89(11) ?
C34 C35 C36 . . 107.79(10) ?
C37 C36 C35 . . 112.36(10) ?
C37 C36 H36A . . 109.1 ?
C35 C36 H36A . . 109.1 ?
C37 C36 H36B . . 109.1 ?
C35 C36 H36B . . 109.1 ?
H36A C36 H36B . . 107.9 ?
C32 C37 O4 . . 122.38(11) ?
C32 C37 C36 . . 126.52(11) ?
O4 C37 C36 . . 111.08(10) ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C35 C39 H39A . . 109.5 ?
C35 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C35 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 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
O1 C12 . 1.3757(14) ?
O1 C20 . 1.3800(14) ?
O2 C16 . 1.2242(16) ?
O3 C8 . 1.2242(15) ?
O4 C29 . 1.3732(15) ?
O4 C37 . 1.3761(15) ?
O5 C25 . 1.2220(15) ?
O6 C33 . 1.2200(16) ?
N1 C1 . 1.3438(16) ?
N1 C5 . 1.3443(15) ?
C1 C2 . 1.3829(17) ?
C1 C6 . 1.5264(16) ?
C2 C3 . 1.3853(18) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.3771(18) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3865(16) ?
C4 H4 . 0.9500 ?
C5 C23 . 1.5270(17) ?
C6 C15 . 1.5051(17) ?
C6 C7 . 1.5133(16) ?
C6 H6 . 1.0000 ?
C7 C12 . 1.3393(17) ?
C7 C8 . 1.4696(17) ?
C8 C9 . 1.5103(17) ?
C9 C10 . 1.5338(18) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C14 . 1.5321(19) ?
C10 C13 . 1.5336(18) ?
C10 C11 . 1.5387(17) ?
C11 C12 . 1.4958(17) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 C20 . 1.3368(17) ?
C15 C16 . 1.4719(17) ?
C16 C17 . 1.5111(18) ?
C17 C18 . 1.5328(18) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C21 . 1.5269(17) ?
C18 C22 . 1.5332(18) ?
C18 C19 . 1.5403(17) ?
C19 C20 . 1.4926(17) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 C32 . 1.5060(17) ?
C23 C24 . 1.5082(17) ?
C23 H23 . 1.0000 ?
C24 C29 . 1.3393(17) ?
C24 C25 . 1.4688(17) ?
C25 C26 . 1.5157(18) ?
C26 C27 . 1.5335(17) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C30 . 1.5261(18) ?
C27 C31 . 1.5296(19) ?
C27 C28 . 1.5325(17) ?
C28 C29 . 1.4884(17) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 C37 . 1.3363(17) ?
C32 C33 . 1.4687(17) ?
C33 C34 . 1.5129(18) ?
C34 C35 . 1.5301(18) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C38 . 1.5293(18) ?
C35 C39 . 1.5292(18) ?
C35 C36 . 1.5341(18) ?
C36 C37 . 1.4903(17) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . -0.78(18) ?
C5 N1 C1 C6 . . . . 179.85(10) ?
N1 C1 C2 C3 . . . . 0.82(19) ?
C6 C1 C2 C3 . . . . -179.82(11) ?
C1 C2 C3 C4 . . . . 0.18(18) ?
C2 C3 C4 C5 . . . . -1.12(18) ?
C1 N1 C5 C4 . . . . -0.24(17) ?
C1 N1 C5 C23 . . . . 176.90(10) ?
C3 C4 C5 N1 . . . . 1.19(19) ?
C3 C4 C5 C23 . . . . -175.93(11) ?
N1 C1 C6 C15 . . . . -54.14(14) ?
C2 C1 C6 C15 . . . . 126.46(12) ?
N1 C1 C6 C7 . . . . 68.80(14) ?
C2 C1 C6 C7 . . . . -110.60(12) ?
C15 C6 C7 C12 . . . . 14.18(16) ?
C1 C6 C7 C12 . . . . -110.48(13) ?
C15 C6 C7 C8 . . . . -164.21(10) ?
C1 C6 C7 C8 . . . . 71.13(13) ?
C12 C7 C8 O3 . . . . -169.42(12) ?
C6 C7 C8 O3 . . . . 9.03(17) ?
C12 C7 C8 C9 . . . . 11.97(17) ?
C6 C7 C8 C9 . . . . -169.59(10) ?
O3 C8 C9 C10 . . . . 143.94(12) ?
C7 C8 C9 C10 . . . . -37.46(15) ?
C8 C9 C10 C14 . . . . -70.02(14) ?
C8 C9 C10 C13 . . . . 170.28(11) ?
C8 C9 C10 C11 . . . . 51.08(14) ?
C14 C10 C11 C12 . . . . 79.67(13) ?
C13 C10 C11 C12 . . . . -160.79(11) ?
C9 C10 C11 C12 . . . . -41.18(14) ?
C8 C7 C12 O1 . . . . 175.34(10) ?
C6 C7 C12 O1 . . . . -3.05(18) ?
C8 C7 C12 C11 . . . . -2.85(19) ?
C6 C7 C12 C11 . . . . 178.76(11) ?
C20 O1 C12 C7 . . . . -10.61(16) ?
C20 O1 C12 C11 . . . . 167.82(10) ?
C10 C11 C12 C7 . . . . 18.90(18) ?
C10 C11 C12 O1 . . . . -159.47(10) ?
C7 C6 C15 C20 . . . . -13.46(16) ?
C1 C6 C15 C20 . . . . 110.63(13) ?
C7 C6 C15 C16 . . . . 165.04(10) ?
C1 C6 C15 C16 . . . . -70.86(13) ?
C20 C15 C16 O2 . . . . 172.25(12) ?
C6 C15 C16 O2 . . . . -6.31(17) ?
C20 C15 C16 C17 . . . . -8.86(17) ?
C6 C15 C16 C17 . . . . 172.58(10) ?
O2 C16 C17 C18 . . . . -144.91(12) ?
C15 C16 C17 C18 . . . . 36.21(15) ?
C16 C17 C18 C21 . . . . -171.76(11) ?
C16 C17 C18 C22 . . . . 68.82(13) ?
C16 C17 C18 C19 . . . . -53.01(14) ?
C21 C18 C19 C20 . . . . 163.90(11) ?
C17 C18 C19 C20 . . . . 44.39(14) ?
C22 C18 C19 C20 . . . . -76.35(13) ?
C16 C15 C20 O1 . . . . -176.94(10) ?
C6 C15 C20 O1 . . . . 1.56(18) ?
C16 C15 C20 C19 . . . . 1.11(19) ?
C6 C15 C20 C19 . . . . 179.61(11) ?
C12 O1 C20 C15 . . . . 11.41(16) ?
C12 O1 C20 C19 . . . . -166.90(10) ?
C18 C19 C20 C15 . . . . -20.41(18) ?
C18 C19 C20 O1 . . . . 157.83(10) ?
N1 C5 C23 C32 . . . . 58.96(14) ?
C4 C5 C23 C32 . . . . -123.78(12) ?
N1 C5 C23 C24 . . . . -63.20(14) ?
C4 C5 C23 C24 . . . . 114.06(12) ?
C32 C23 C24 C29 . . . . -20.88(16) ?
C5 C23 C24 C29 . . . . 103.91(13) ?
C32 C23 C24 C25 . . . . 161.34(10) ?
C5 C23 C24 C25 . . . . -73.87(13) ?
C29 C24 C25 O5 . . . . -177.42(12) ?
C23 C24 C25 O5 . . . . 0.42(18) ?
C29 C24 C25 C26 . . . . 5.01(17) ?
C23 C24 C25 C26 . . . . -177.15(11) ?
O5 C25 C26 C27 . . . . 146.24(12) ?
C24 C25 C26 C27 . . . . -36.19(15) ?
C25 C26 C27 C30 . . . . 175.29(11) ?
C25 C26 C27 C31 . . . . -64.09(14) ?
C25 C26 C27 C28 . . . . 56.52(14) ?
C30 C27 C28 C29 . . . . -167.43(11) ?
C31 C27 C28 C29 . . . . 73.20(14) ?
C26 C27 C28 C29 . . . . -47.46(14) ?
C25 C24 C29 O4 . . . . -175.58(11) ?
C23 C24 C29 O4 . . . . 6.62(19) ?
C25 C24 C29 C28 . . . . 3.67(19) ?
C23 C24 C29 C28 . . . . -174.13(12) ?
C37 O4 C29 C24 . . . . 11.94(18) ?
C37 O4 C29 C28 . . . . -167.41(10) ?
C27 C28 C29 C24 . . . . 19.21(18) ?
C27 C28 C29 O4 . . . . -161.47(10) ?
C24 C23 C32 C37 . . . . 19.29(16) ?
C5 C23 C32 C37 . . . . -103.42(14) ?
C24 C23 C32 C33 . . . . -158.13(11) ?
C5 C23 C32 C33 . . . . 79.16(14) ?
C37 C32 C33 O6 . . . . -179.69(13) ?
C23 C32 C33 O6 . . . . -2.18(19) ?
C37 C32 C33 C34 . . . . -2.84(18) ?
C23 C32 C33 C34 . . . . 174.67(11) ?
O6 C33 C34 C35 . . . . -149.70(13) ?
C32 C33 C34 C35 . . . . 33.45(17) ?
C33 C34 C35 C38 . . . . -173.37(12) ?
C33 C34 C35 C39 . . . . 65.70(15) ?
C33 C34 C35 C36 . . . . -54.43(15) ?
C38 C35 C36 C37 . . . . 166.01(11) ?
C39 C35 C36 C37 . . . . -73.91(14) ?
C34 C35 C36 C37 . . . . 46.65(14) ?
C33 C32 C37 O4 . . . . 174.15(11) ?
C23 C32 C37 O4 . . . . -3.29(19) ?
C33 C32 C37 C36 . . . . -3.85(19) ?
C23 C32 C37 C36 . . . . 178.71(11) ?
C29 O4 C37 C32 . . . . -13.67(17) ?
C29 O4 C37 C36 . . . . 164.61(10) ?
C35 C36 C37 C32 . . . . -19.89(18) ?
C35 C36 C37 O4 . . . . 161.92(10) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656600
