#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/23/2202361.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_2202361
loop_
_publ_author_name
'Sundari Bhaskaran'
'S. Selvanayagam'
'V. Rajakannan'
'D. Velmurugan'
'K. Ravikumar'
'A. Mohammed Abdul Rasheed'
'P. Rajakumar'
_publ_section_title
30,31-Dimethyl-3,26-dioxa-11,18-diazapentacyclo[26.4.0.0^4,9^.0^12,17^.0^20,25^]dotriconta-1(32),4,6,8,12,14,16,20,22,24,28,30-dodecaene-10,19-dione
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1429
_journal_page_last               o1431
_journal_paper_doi               10.1107/S1600536803018634
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C30 H26 N2 O4'
_chemical_formula_moiety         'C30 H26 N2 O4'
_chemical_formula_sum            'C30 H26 N2 O4'
_chemical_formula_weight         478.53
_chemical_name_systematic
;
30,31-Dimethyl-3,26-dioxa-11,18-
diazapentacyclo[26.4.0.0^4,9^.0^12,17^.0^20,25^]dotriconta-
1(32),4,6,8,12,14,16,20,22,24,28,30-dodecaene-10,19-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.5410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5767(9)
_cell_length_b                   15.7746(9)
_cell_length_c                   20.5721(12)
_cell_measurement_reflns_used    5463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.664
_cell_measurement_theta_min      2.254
_cell_volume                     4934.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'ω scans'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30895
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0555
_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)+(0.0872P)²+0.0307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                6259
_reflns_number_total             11480
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6331.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202361
_cod_database_fobs_code          2202361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N1A 1.41506(10) 0.26652(10) 0.20245(9) 0.0563(4) Uani d . 1 . . N
H1A 1.3706 0.2703 0.2208 0.068 Uiso calc R 1 . . H
C2A 1.49701(13) 0.24200(12) 0.24294(11) 0.0542(5) Uani d . 1 . . C
C3A 1.55136(15) 0.18642(13) 0.21823(13) 0.0682(6) Uani d . 1 . . C
H3A 1.5329 0.1647 0.1755 0.082 Uiso calc R 1 . . H
C4A 1.63108(17) 0.16332(16) 0.25554(16) 0.0816(8) Uani d . 1 . . C
H4A 1.6676 0.1276 0.2378 0.098 Uiso calc R 1 . . H
C5A 1.65724(16) 0.19269(16) 0.31909(16) 0.0827(8) Uani d . 1 . . C
H5A 1.7118 0.1771 0.3446 0.099 Uiso calc R 1 . . H
C6A 1.60285(14) 0.24586(15) 0.34607(13) 0.0720(6) Uani d . 1 . . C
H6A 1.6201 0.2640 0.3900 0.086 Uiso calc R 1 . . H
C7A 1.52261(12) 0.27191(12) 0.30736(11) 0.0549(5) Uani d . 1 . . C
N8A 1.46891(10) 0.33039(10) 0.33343(9) 0.0570(4) Uani d . 1 . . N
H8A 1.4136 0.3196 0.3272 0.068 Uiso calc R 1 . . H
C9A 1.49889(13) 0.40151(14) 0.36718(11) 0.0592(5) Uani d . 1 . . C
O10A 1.57672(11) 0.41851(12) 0.38070(11) 0.1051(7) Uani d . 1 . . O
C11A 1.43422(13) 0.46196(13) 0.38580(10) 0.0537(5) Uani d . 1 . . C
C12A 1.46969(15) 0.53779(15) 0.41337(12) 0.0719(6) Uani d . 1 . . C
H12A 1.5301 0.5460 0.4204 0.086 Uiso calc R 1 . . H
C13A 1.41855(17) 0.60089(16) 0.43058(13) 0.0815(7) Uani d . 1 . . C
H13A 1.4441 0.6507 0.4498 0.098 Uiso calc R 1 . . H
C14A 1.32947(17) 0.58986(15) 0.41915(13) 0.0777(7) Uani d . 1 . . C
H14A 1.2942 0.6332 0.4296 0.093 Uiso calc R 1 . . H
C15A 1.29151(15) 0.51564(13) 0.39251(12) 0.0694(6) Uani d . 1 . . C
H15A 1.2309 0.5086 0.3853 0.083 Uiso calc R 1 . . H
C16A 1.34357(13) 0.45106(12) 0.37634(11) 0.0556(5) Uani d . 1 . . C
O17A 1.30940(9) 0.37462(8) 0.35071(8) 0.0691(4) Uani d . 1 . . O
C18A 1.21888(14) 0.35825(14) 0.35052(15) 0.0810(8) Uani d . 1 . . C
H18A 1.1814 0.3925 0.3167 0.097 Uiso calc R 1 . . H
H18B 1.2068 0.3728 0.3934 0.097 Uiso calc R 1 . . H
C19A 1.20025(13) 0.26572(13) 0.33624(13) 0.0603(6) Uani d . 1 . . C
C20A 1.20751(14) 0.21119(14) 0.38939(12) 0.0651(6) Uani d . 1 . . C
H20A 1.2277 0.2326 0.4321 0.078 Uiso calc R 1 . . H
C21A 1.18620(14) 0.12599(14) 0.38216(11) 0.0610(6) Uani d . 1 . . C
C22A 1.15514(14) 0.09469(13) 0.31802(12) 0.0607(6) Uani d . 1 . . C
C23A 1.14963(14) 0.14877(14) 0.26506(11) 0.0605(5) Uani d . 1 . . C
H23A 1.1304 0.1272 0.2223 0.073 Uiso calc R 1 . . H
C24A 1.17141(12) 0.23407(13) 0.27226(12) 0.0597(6) Uani d . 1 . . C
C25A 1.15893(14) 0.28620(15) 0.21030(13) 0.0751(7) Uani d . 1 . . C
H25A 1.1121 0.2625 0.1763 0.090 Uiso calc R 1 . . H
H25B 1.1428 0.3437 0.2194 0.090 Uiso calc R 1 . . H
O26A 1.24030(8) 0.28655(9) 0.18736(8) 0.0655(4) Uani d . 1 . . O
C27A 1.23625(13) 0.31209(12) 0.12305(11) 0.0550(5) Uani d . 1 . . C
C28A 1.15879(15) 0.33791(15) 0.08110(13) 0.0757(7) Uani d . 1 . . C
H28A 1.1070 0.3392 0.0967 0.091 Uiso calc R 1 . . H
C29A 1.15754(19) 0.36159(17) 0.01695(14) 0.0874(8) Uani d . 1 . . C
H29A 1.1047 0.3773 -0.0111 0.105 Uiso calc R 1 . . H
C30A 1.2330(2) 0.36229(18) -0.00600(13) 0.0899(8) Uani d . 1 . . C
H30A 1.2323 0.3803 -0.0492 0.108 Uiso calc R 1 . . H
C31A 1.30961(17) 0.33647(15) 0.03457(12) 0.0732(7) Uani d . 1 . . C
H31A 1.3607 0.3363 0.0181 0.088 Uiso calc R 1 . . H
C32A 1.31416(13) 0.31043(12) 0.09975(10) 0.0540(5) Uani d . 1 . . C
C33A 1.40273(13) 0.28413(13) 0.13726(11) 0.0580(5) Uani d . 1 . . C
O34A 1.46308(10) 0.28107(14) 0.10817(9) 0.1012(6) Uani d . 1 . . O
C35A 1.1961(2) 0.06967(17) 0.44247(13) 0.0960(9) Uani d . 1 . . C
H35A 1.2185 0.1023 0.4819 0.144 Uiso calc R 1 . . H
H35B 1.2362 0.0245 0.4393 0.144 Uiso calc R 1 . . H
H35C 1.1398 0.0464 0.4447 0.144 Uiso calc R 1 . . H
C36A 1.1282(2) 0.00294(15) 0.30620(14) 0.0945(9) Uani d . 1 . . C
H36A 1.1005 -0.0050 0.2602 0.142 Uiso calc R 1 . . H
H36B 1.0876 -0.0118 0.3335 0.142 Uiso calc R 1 . . H
H36C 1.1793 -0.0326 0.3175 0.142 Uiso calc R 1 . . H
N1B 0.88809(10) 0.40621(10) 0.13123(8) 0.0505(4) Uani d . 1 . . N
H1B 0.8380 0.4213 0.1385 0.061 Uiso calc R 1 . . H
C2B 0.95973(11) 0.46529(12) 0.14452(10) 0.0475(5) Uani d . 1 . . C
C3B 0.99447(14) 0.49495(14) 0.09276(11) 0.0631(6) Uani d . 1 . . C
H3B 0.9699 0.4779 0.0495 0.076 Uiso calc R 1 . . H
C4B 1.06496(16) 0.54942(15) 0.10411(12) 0.0720(7) Uani d . 1 . . C
H4B 1.0874 0.5699 0.0688 0.086 Uiso calc R 1 . . H
C5B 1.10161(14) 0.57313(13) 0.16786(13) 0.0662(6) Uani d . 1 . . C
H5B 1.1502 0.6089 0.1758 0.079 Uiso calc R 1 . . H
C6B 1.06844(13) 0.54542(13) 0.22019(11) 0.0584(5) Uani d . 1 . . C
H6B 1.0942 0.5627 0.2632 0.070 Uiso calc R 1 . . H
C7B 0.99572(12) 0.49097(12) 0.20941(10) 0.0468(5) Uani d . 1 . . C
N8B 0.95594(10) 0.46265(10) 0.26080(8) 0.0536(4) Uani d . 1 . . N
H8B 0.9053 0.4390 0.2485 0.064 Uiso calc R 1 . . H
C9B 0.98793(12) 0.46823(12) 0.32704(10) 0.0499(5) Uani d . 1 . . C
O10B 1.06118(10) 0.49574(12) 0.35058(8) 0.0830(5) Uani d . 1 . . O
C11B 0.93044(12) 0.43761(11) 0.37200(9) 0.0471(4) Uani d . 1 . . C
C12B 0.97500(14) 0.42029(13) 0.43672(10) 0.0615(6) Uani d . 1 . . C
H12B 1.0355 0.4286 0.4482 0.074 Uiso calc R 1 . . H
C13B 0.93258(18) 0.39137(15) 0.48411(11) 0.0748(7) Uani d . 1 . . C
H13B 0.9638 0.3803 0.5272 0.090 Uiso calc R 1 . . H
C14B 0.84369(17) 0.37911(15) 0.46705(12) 0.0728(7) Uani d . 1 . . C
H14B 0.8144 0.3591 0.4988 0.087 Uiso calc R 1 . . H
C15B 0.79676(14) 0.39594(14) 0.40363(11) 0.0630(6) Uani d . 1 . . C
H15B 0.7363 0.3870 0.3929 0.076 Uiso calc R 1 . . H
C16B 0.83928(12) 0.42612(11) 0.35563(10) 0.0482(5) Uani d . 1 . . C
O17B 0.79584(8) 0.44641(9) 0.29236(7) 0.0611(4) Uani d . 1 . . O
C18B 0.70183(13) 0.43428(16) 0.27477(13) 0.0807(7) Uani d . 1 . . C
H18C 0.6773 0.4429 0.3137 0.097 Uiso calc R 1 . . H
H18D 0.6888 0.3767 0.2592 0.097 Uiso calc R 1 . . H
C19B 0.66083(12) 0.49536(13) 0.22132(11) 0.0553(5) Uani d . 1 . . C
C20B 0.64862(14) 0.57815(15) 0.24098(11) 0.0629(6) Uani d . 1 . . C
H20B 0.6695 0.5930 0.2854 0.075 Uiso calc R 1 . . H
C21B 0.60674(14) 0.63908(13) 0.19726(12) 0.0612(6) Uani d . 1 . . C
C22B 0.57653(13) 0.61750(13) 0.13133(11) 0.0561(5) Uani d . 1 . . C
C23B 0.58890(13) 0.53525(14) 0.11191(11) 0.0579(5) Uani d . 1 . . C
H23B 0.5688 0.5209 0.0674 0.069 Uiso calc R 1 . . H
C24B 0.62958(12) 0.47352(12) 0.15534(11) 0.0529(5) Uani d . 1 . . C
C25B 0.63240(13) 0.38470(13) 0.13043(13) 0.0712(7) Uani d . 1 . . C
H25C 0.6151 0.3454 0.1615 0.085 Uiso calc R 1 . . H
H25D 0.5917 0.3787 0.0877 0.085 Uiso calc R 1 . . H
O26B 0.72018(8) 0.36591(8) 0.12353(8) 0.0620(4) Uani d . 1 . . O
C27B 0.73532(12) 0.28645(12) 0.10082(10) 0.0490(5) Uani d . 1 . . C
C28B 0.67016(14) 0.22507(13) 0.08635(11) 0.0632(6) Uani d . 1 . . C
H28B 0.6133 0.2373 0.0908 0.076 Uiso calc R 1 . . H
C29B 0.69013(15) 0.14582(14) 0.06528(11) 0.0683(6) Uani d . 1 . . C
H29B 0.6468 0.1042 0.0568 0.082 Uiso calc R 1 . . H
C30B 0.77274(16) 0.12772(14) 0.05678(12) 0.0737(7) Uani d . 1 . . C
H30B 0.7857 0.0745 0.0421 0.088 Uiso calc R 1 . . H
C31B 0.83654(15) 0.18956(13) 0.07031(12) 0.0688(6) Uani d . 1 . . C
H31B 0.8926 0.1773 0.0641 0.083 Uiso calc R 1 . . H
C32B 0.81995(12) 0.26955(12) 0.09296(10) 0.0508(5) Uani d . 1 . . C
C33B 0.89683(13) 0.32842(13) 0.10781(12) 0.0621(6) Uani d . 1 . . C
O34B 0.96723(11) 0.30439(11) 0.09933(15) 0.1351(10) Uani d . 1 . . O
C35B 0.5943(2) 0.72788(15) 0.22187(16) 0.1033(10) Uani d . 1 . . C
H35D 0.6144 0.7299 0.2694 0.155 Uiso calc R 1 . . H
H35E 0.5331 0.7427 0.2102 0.155 Uiso calc R 1 . . H
H35F 0.6275 0.7673 0.2016 0.155 Uiso calc R 1 . . H
C36B 0.52947(17) 0.68101(17) 0.08125(13) 0.0884(8) Uani d . 1 . . C
H36D 0.5096 0.6536 0.0390 0.133 Uiso calc R 1 . . H
H36E 0.5690 0.7262 0.0767 0.133 Uiso calc R 1 . . H
H36F 0.4799 0.7036 0.0962 0.133 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'
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
_geom_angle_publ_flag
C33A N1A C2A 123.96(16) ?
C33A N1A H1A 118.0 ?
C2A N1A H1A 118.0 ?
C7A C2A C3A 119.6(2) ?
C7A C2A N1A 120.4(2) ?
C3A C2A N1A 120.0(2) ?
C4A C3A C2A 121.1(2) ?
C4A C3A H3A 119.4 ?
C2A C3A H3A 119.4 ?
C5A C4A C3A 119.8(2) ?
C5A C4A H4A 120.1 ?
C3A C4A H4A 120.1 ?
C4A C5A C6A 120.4(2) ?
C4A C5A H5A 119.8 ?
C6A C5A H5A 119.8 ?
C5A C6A C7A 120.0(2) ?
C5A C6A H6A 120.0 ?
C7A C6A H6A 120.0 ?
C2A C7A C6A 119.00(19) ?
C2A C7A N8A 120.7(2) ?
C6A C7A N8A 120.2(2) ?
C9A N8A C7A 124.48(17) ?
C9A N8A H8A 117.8 ?
C7A N8A H8A 117.8 ?
O10A C9A N8A 121.26(19) ?
O10A C9A C11A 119.7(2) ?
N8A C9A C11A 119.02(17) ?
C12A C11A C16A 117.73(19) ?
C12A C11A C9A 115.1(2) ?
C16A C11A C9A 127.1(2) ?
C13A C12A C11A 122.1(2) ?
C13A C12A H12A 119.0 ?
C11A C12A H12A 119.0 ?
C12A C13A C14A 119.3(2) ?
C12A C13A H13A 120.4 ?
C14A C13A H13A 120.4 ?
C15A C14A C13A 120.7(2) ?
C15A C14A H14A 119.6 ?
C13A C14A H14A 119.6 ?
C14A C15A C16A 119.9(2) ?
C14A C15A H15A 120.0 ?
C16A C15A H15A 120.0 ?
O17A C16A C15A 122.5(2) y
O17A C16A C11A 117.2(2) y
C15A C16A C11A 120.23(19) ?
C16A O17A C18A 117.2(2) ?
O17A C18A C19A 108.87(16) ?
O17A C18A H18A 109.9 ?
C19A C18A H18A 109.9 ?
O17A C18A H18B 109.9 ?
C19A C18A H18B 109.9 ?
H18A C18A H18B 108.3 ?
C20A C19A C24A 118.84(19) ?
C20A C19A C18A 118.2(2) ?
C24A C19A C18A 122.9(2) ?
C19A C20A C21A 123.0(2) ?
C19A C20A H20A 118.5 ?
C21A C20A H20A 118.5 ?
C20A C21A C22A 118.1(2) ?
C20A C21A C35A 120.3(2) ?
C22A C21A C35A 121.5(2) ?
C23A C22A C21A 118.7(2) ?
C23A C22A C36A 120.0(2) ?
C21A C22A C36A 121.2(2) ?
C22A C23A C24A 123.1(2) ?
C22A C23A H23A 118.4 ?
C24A C23A H23A 118.4 ?
C23A C24A C19A 118.1(2) ?
C23A C24A C25A 117.3(2) y
C19A C24A C25A 124.5(2) y
O26A C25A C24A 108.66(16) ?
O26A C25A H25A 110.0 ?
C24A C25A H25A 110.0 ?
O26A C25A H25B 110.0 ?
C24A C25A H25B 110.0 ?
H25A C25A H25B 108.3 ?
C27A O26A C25A 117.2(2) ?
O26A C27A C28A 122.7(2) ?
O26A C27A C32A 117.6(2) ?
C28A C27A C32A 119.7(2) ?
C29A C28A C27A 120.7(2) ?
C29A C28A H28A 119.7 ?
C27A C28A H28A 119.7 ?
C30A C29A C28A 120.4(3) ?
C30A C29A H29A 119.8 ?
C28A C29A H29A 119.8 ?
C29A C30A C31A 119.6(3) ?
C29A C30A H30A 120.2 ?
C31A C30A H30A 120.2 ?
C30A C31A C32A 122.3(2) ?
C30A C31A H31A 118.9 ?
C32A C31A H31A 118.9 ?
C31A C32A C27A 117.3(2) ?
C31A C32A C33A 115.5(2) ?
C27A C32A C33A 127.2(2) ?
O34A C33A N1A 121.6(2) ?
O34A C33A C32A 118.9(2) ?
N1A C33A C32A 119.47(16) ?
C21A C35A H35A 109.5 ?
C21A C35A H35B 109.5 ?
H35A C35A H35B 109.5 ?
C21A C35A H35C 109.5 ?
H35A C35A H35C 109.5 ?
H35B C35A H35C 109.5 ?
C22A C36A H36A 109.5 ?
C22A C36A H36B 109.5 ?
H36A C36A H36B 109.5 ?
C22A C36A H36C 109.5 ?
H36A C36A H36C 109.5 ?
H36B C36A H36C 109.5 ?
C33B N1B C2B 121.99(15) ?
C33B N1B H1B 119.0 ?
C2B N1B H1B 119.0 ?
C3B C2B C7B 119.9(2) ?
C3B C2B N1B 119.6(2) ?
C7B C2B N1B 120.5(2) ?
C4B C3B C2B 121.0(2) ?
C4B C3B H3B 119.5 ?
C2B C3B H3B 119.5 ?
C5B C4B C3B 119.2(2) ?
C5B C4B H4B 120.4 ?
C3B C4B H4B 120.4 ?
C4B C5B C6B 121.3(2) ?
C4B C5B H5B 119.3 ?
C6B C5B H5B 119.3 ?
C5B C6B C7B 120.3(2) ?
C5B C6B H6B 119.9 ?
C7B C6B H6B 119.9 ?
C2B C7B C6B 118.3(2) ?
C2B C7B N8B 118.4(2) ?
C6B C7B N8B 123.2(2) ?
C9B N8B C7B 127.67(16) ?
C9B N8B H8B 116.2 ?
C7B N8B H8B 116.2 ?
O10B C9B N8B 122.25(18) ?
O10B C9B C11B 120.16(18) ?
N8B C9B C11B 117.58(17) ?
C12B C11B C16B 118.40(18) ?
C12B C11B C9B 114.4(2) ?
C16B C11B C9B 127.2(2) ?
C13B C12B C11B 122.0(2) ?
C13B C12B H12B 119.0 ?
C11B C12B H12B 119.0 ?
C14B C13B C12B 118.9(2) ?
C14B C13B H13B 120.6 ?
C12B C13B H13B 120.6 ?
C13B C14B C15B 121.1(2) ?
C13B C14B H14B 119.5 ?
C15B C14B H14B 119.5 ?
C14B C15B C16B 120.3(2) ?
C14B C15B H15B 119.9 ?
C16B C15B H15B 119.9 ?
O17B C16B C15B 122.9(2) y
O17B C16B C11B 117.8(2) y
C15B C16B C11B 119.33(18) ?
C16B O17B C18B 118.2(2) ?
O17B C18B C19B 110.29(16) ?
O17B C18B H18C 109.6 ?
C19B C18B H18C 109.6 ?
O17B C18B H18D 109.6 ?
C19B C18B H18D 109.6 ?
H18C C18B H18D 108.1 ?
C24B C19B C20B 118.53(19) ?
C24B C19B C18B 124.3(2) ?
C20B C19B C18B 117.0(2) ?
C21B C20B C19B 122.6(2) ?
C21B C20B H20B 118.7 ?
C19B C20B H20B 118.7 ?
C20B C21B C22B 118.8(2) ?
C20B C21B C35B 120.2(2) ?
C22B C21B C35B 121.0(2) ?
C21B C22B C23B 118.5(2) ?
C21B C22B C36B 121.3(2) ?
C23B C22B C36B 120.2(2) ?
C24B C23B C22B 123.3(2) ?
C24B C23B H23B 118.4 ?
C22B C23B H23B 118.4 ?
C23B C24B C19B 118.32(19) ?
C23B C24B C25B 118.9(2) y
C19B C24B C25B 122.6(2) y
O26B C25B C24B 109.06(16) ?
O26B C25B H25C 109.9 ?
C24B C25B H25C 109.9 ?
O26B C25B H25D 109.9 ?
C24B C25B H25D 109.9 ?
H25C C25B H25D 108.3 ?
C27B O26B C25B 117.30(10) ?
O26B C27B C28B 122.5(2) ?
O26B C27B C32B 116.8(2) ?
C28B C27B C32B 120.65(18) ?
C29B C28B C27B 119.7(2) ?
C29B C28B H28B 120.2 ?
C27B C28B H28B 120.2 ?
C30B C29B C28B 120.8(2) ?
C30B C29B H29B 119.6 ?
C28B C29B H29B 119.6 ?
C29B C30B C31B 119.0(2) ?
C29B C30B H30B 120.5 ?
C31B C30B H30B 120.5 ?
C30B C31B C32B 122.2(2) ?
C30B C31B H31B 118.9 ?
C32B C31B H31B 118.9 ?
C27B C32B C31B 117.66(18) ?
C27B C32B C33B 126.6(2) ?
C31B C32B C33B 115.7(2) ?
O34B C33B N1B 120.46(19) ?
O34B C33B C32B 119.20(19) ?
N1B C33B C32B 120.33(16) ?
C21B C35B H35D 109.5 ?
C21B C35B H35E 109.5 ?
H35D C35B H35E 109.5 ?
C21B C35B H35F 109.5 ?
H35D C35B H35F 109.5 ?
H35E C35B H35F 109.5 ?
C22B C36B H36D 109.5 ?
C22B C36B H36E 109.5 ?
H36D C36B H36E 109.5 ?
C22B C36B H36F 109.5 ?
H36D C36B H36F 109.5 ?
H36E C36B H36F 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
N1A C33A . 1.342(3) y
N1A C2A . 1.418(2) y
N1A H1A . 0.8600 ?
C2A C7A . 1.381(3) ?
C2A C3A . 1.389(3) ?
C3A C4A . 1.360(3) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.363(4) ?
C4A H4A . 0.9300 ?
C5A C6A . 1.390(3) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.390(3) ?
C6A H6A . 0.9300 ?
C7A N8A . 1.426(2) y
N8A C9A . 1.348(3) y
N8A H8A . 0.8600 ?
C9A O10A . 1.213(2) y
C9A C11A . 1.496(3) ?
C11A C12A . 1.386(3) ?
C11A C16A . 1.394(3) ?
C12A C13A . 1.368(3) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.367(3) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.371(3) ?
C14A H14A . 0.9300 ?
C15A C16A . 1.387(3) ?
C15A H15A . 0.9300 ?
C16A O17A . 1.376(2) ?
O17A C18A . 1.433(2) ?
C18A C19A . 1.505(3) ?
C18A H18A . 0.9700 ?
C18A H18B . 0.9700 ?
C19A C20A . 1.376(3) ?
C19A C24A . 1.388(3) ?
C20A C21A . 1.385(3) ?
C20A H20A . 0.9300 ?
C21A C22A . 1.393(3) ?
C21A C35A . 1.506(3) ?
C22A C23A . 1.372(3) ?
C22A C36A . 1.512(3) ?
C23A C24A . 1.388(3) ?
C23A H23A . 0.9300 ?
C24A C25A . 1.494(3) ?
C25A O26A . 1.445(2) ?
C25A H25A . 0.9700 ?
C25A H25B . 0.9700 ?
O26A C27A . 1.371(2) ?
C27A C28A . 1.384(3) ?
C27A C32A . 1.398(3) ?
C28A C29A . 1.368(3) ?
C28A H28A . 0.9300 ?
C29A C30A . 1.358(4) ?
C29A H29A . 0.9300 ?
C30A C31A . 1.362(4) ?
C30A H30A . 0.9300 ?
C31A C32A . 1.389(3) ?
C31A H31A . 0.9300 ?
C32A C33A . 1.486(3) ?
C33A O34A . 1.220(2) y
C35A H35A . 0.9600 ?
C35A H35B . 0.9600 ?
C35A H35C . 0.9600 ?
C36A H36A . 0.9600 ?
C36A H36B . 0.9600 ?
C36A H36C . 0.9600 ?
N1B C33B . 1.336(2) y
N1B C2B . 1.434(2) y
N1B H1B . 0.8600 ?
C2B C3B . 1.377(3) ?
C2B C7B . 1.391(3) ?
C3B C4B . 1.374(3) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.364(3) ?
C4B H4B . 0.9300 ?
C5B C6B . 1.363(3) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.400(3) ?
C6B H6B . 0.9300 ?
C7B N8B . 1.409(2) y
N8B C9B . 1.348(2) y
N8B H8B . 0.8600 ?
C9B O10B . 1.218(2) y
C9B C11B . 1.500(3) ?
C11B C12B . 1.388(3) ?
C11B C16B . 1.398(3) ?
C12B C13B . 1.369(3) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.366(3) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.376(3) ?
C14B H14B . 0.9300 ?
C15B C16B . 1.387(3) ?
C15B H15B . 0.9300 ?
C16B O17B . 1.368(2) ?
O17B C18B . 1.443(2) ?
C18B C19B . 1.497(3) ?
C18B H18C . 0.9700 ?
C18B H18D . 0.9700 ?
C19B C24B . 1.382(3) ?
C19B C20B . 1.392(3) ?
C20B C21B . 1.380(3) ?
C20B H20B . 0.9300 ?
C21B C22B . 1.378(3) ?
C21B C35B . 1.516(3) ?
C22B C23B . 1.383(3) ?
C22B C36B . 1.508(3) ?
C23B C24B . 1.379(3) ?
C23B H23B . 0.9300 ?
C24B C25B . 1.496(3) ?
C25B O26B . 1.436(2) ?
C25B H25C . 0.9700 ?
C25B H25D . 0.9700 ?
O26B C27B . 1.376(2) ?
C27B C28B . 1.387(3) ?
C27B C32B . 1.388(2) ?
C28B C29B . 1.381(3) ?
C28B H28B . 0.9300 ?
C29B C30B . 1.366(3) ?
C29B H29B . 0.9300 ?
C30B C31B . 1.377(3) ?
C30B H30B . 0.9300 ?
C31B C32B . 1.389(3) ?
C31B H31B . 0.9300 ?
C32B C33B . 1.494(3) ?
C33B O34B . 1.208(2) y
C35B H35D . 0.9600 ?
C35B H35E . 0.9600 ?
C35B H35F . 0.9600 ?
C36B H36D . 0.9600 ?
C36B H36E . 0.9600 ?
C36B H36F . 0.9600 ?
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
N1A H1A O26A . 0.86 2.01 2.691(2) 135
N1B H1B O26B . 0.86 2.00 2.662(2) 134
N8A H8A O17A . 0.86 1.99 2.677(2) 136
N8B H8B O17B . 0.86 2.10 2.722(2) 129
N8B H8B N1B . 0.86 2.42 2.791(3) 106
C3A H3A O34A . 0.93 2.41 2.809(4) 106
C6A H6A O10A . 0.93 2.53 2.866(4) 102
C6B H6B O10B . 0.93 2.24 2.820(3) 120
C12A H12A O10A . 0.93 2.34 2.694(3) 102
C12B H12B O10B . 0.93 2.38 2.719(3) 101
C15A H15A O10B . 0.93 2.59 3.517(3) 173
C28A H28A O34B . 0.93 2.25 3.132(3) 156
C15B H15B O10A 1_455 0.93 2.49 3.376(3) 158
C18B H18C O10A 1_455 0.97 2.33 3.233(3) 154
C25B H25C O34A 1_455 0.97 2.59 3.052(3) 109
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
C33A N1A C2A C7A 140.8(2) ?
C33A N1A C2A C3A -40.3(3) y
C7A C2A C3A C4A -2.5(3) ?
N1A C2A C3A C4A 178.60(19) ?
C2A C3A C4A C5A 2.2(4) ?
C3A C4A C5A C6A 0.2(4) ?
C4A C5A C6A C7A -2.4(4) ?
C3A C2A C7A C6A 0.3(3) ?
N1A C2A C7A C6A 179.21(18) ?
C3A C2A C7A N8A 178.65(17) ?
N1A C2A C7A N8A -2.5(3) ?
C5A C6A C7A C2A 2.1(3) ?
C5A C6A C7A N8A -176.27(19) ?
C2A C7A N8A C9A -133.1(2) ?
C6A C7A N8A C9A 45.2(3) y
C7A N8A C9A O10A -3.8(3) ?
C7A N8A C9A C11A 173.82(18) ?
O10A C9A C11A C12A 4.9(3) ?
N8A C9A C11A C12A -172.78(19) ?
O10A C9A C11A C16A -177.4(2) ?
N8A C9A C11A C16A 4.9(3) ?
C16A C11A C12A C13A -0.5(3) ?
C9A C11A C12A C13A 177.4(2) ?
C11A C12A C13A C14A -1.3(4) ?
C12A C13A C14A C15A 1.8(4) ?
C13A C14A C15A C16A -0.5(4) ?
C14A C15A C16A O17A 178.7(2) ?
C14A C15A C16A C11A -1.3(3) ?
C12A C11A C16A O17A -178.19(19) ?
C9A C11A C16A O17A 4.2(3) ?
C12A C11A C16A C15A 1.8(3) ?
C9A C11A C16A C15A -175.8(2) ?
C15A C16A O17A C18A -9.4(3) ?
C11A C16A O17A C18A 170.6(2) ?
C16A O17A C18A C19A -166.8(2) ?
O17A C18A C19A C20A 93.2(2) ?
O17A C18A C19A C24A -90.5(3) ?
C24A C19A C20A C21A -0.9(3) ?
C18A C19A C20A C21A 175.51(19) ?
C19A C20A C21A C22A -0.7(3) ?
C19A C20A C21A C35A 179.7(2) ?
C20A C21A C22A C23A 2.0(3) ?
C35A C21A C22A C23A -178.5(2) ?
C20A C21A C22A C36A -178.3(2) ?
C35A C21A C22A C36A 1.3(3) ?
C21A C22A C23A C24A -1.7(3) ?
C36A C22A C23A C24A 178.5(2) ?
C22A C23A C24A C19A 0.1(3) ?
C22A C23A C24A C25A -177.69(18) ?
C20A C19A C24A C23A 1.2(3) ?
C18A C19A C24A C23A -175.05(17) ?
C20A C19A C24A C25A 178.83(17) ?
C18A C19A C24A C25A 2.6(3) ?
C23A C24A C25A O26A -92.3(2) ?
C19A C24A C25A O26A 90.1(2) ?
C24A C25A O26A C27A 163.72(18) ?
C25A O26A C27A C28A 0.9(3) ?
C25A O26A C27A C32A -178.26(18) ?
O26A C27A C28A C29A -179.0(2) ?
C32A C27A C28A C29A 0.2(3) ?
C27A C28A C29A C30A -1.8(4) ?
C28A C29A C30A C31A 2.2(4) ?
C29A C30A C31A C32A -1.1(4) ?
C30A C31A C32A C27A -0.4(3) ?
C30A C31A C32A C33A 179.9(2) ?
O26A C27A C32A C31A -179.93(18) ?
C28A C27A C32A C31A 0.9(3) ?
O26A C27A C32A C33A -0.3(3) ?
C28A C27A C32A C33A -179.5(2) ?
C2A N1A C33A O34A -0.9(3) ?
C2A N1A C33A C32A -179.15(17) ?
C31A C32A C33A O34A -5.2(3) ?
C27A C32A C33A O34A 175.2(2) ?
C31A C32A C33A N1A 173.10(19) ?
C27A C32A C33A N1A -6.5(3) ?
C33B N1B C2B C3B 64.6(3) y
C33B N1B C2B C7B -113.7(2) ?
C7B C2B C3B C4B 0.4(3) ?
N1B C2B C3B C4B -177.8(2) ?
C2B C3B C4B C5B 1.0(4) ?
C3B C4B C5B C6B -1.5(4) ?
C4B C5B C6B C7B 0.5(3) ?
C3B C2B C7B C6B -1.5(3) ?
N1B C2B C7B C6B 176.82(17) ?
C3B C2B C7B N8B 177.00(18) ?
N1B C2B C7B N8B -4.7(3) ?
C5B C6B C7B C2B 1.0(3) ?
C5B C6B C7B N8B -177.37(19) ?
C2B C7B N8B C9B 168.17(19) ?
C6B C7B N8B C9B -13.5(3) y
C7B N8B C9B O10B -4.5(3) ?
C7B N8B C9B C11B 176.59(17) ?
O10B C9B C11B C12B -18.0(3) ?
N8B C9B C11B C12B 160.96(17) ?
O10B C9B C11B C16B 161.3(2) ?
N8B C9B C11B C16B -19.7(3) ?
C16B C11B C12B C13B 1.0(3) ?
C9B C11B C12B C13B -179.7(2) ?
C11B C12B C13B C14B 0.1(4) ?
C12B C13B C14B C15B -0.5(4) ?
C13B C14B C15B C16B -0.2(4) ?
C14B C15B C16B O17B -177.97(19) ?
C14B C15B C16B C11B 1.3(3) ?
C12B C11B C16B O17B 177.64(17) ?
C9B C11B C16B O17B -1.6(3) ?
C12B C11B C16B C15B -1.6(3) ?
C9B C11B C16B C15B 179.08(19) ?
C15B C16B O17B C18B -1.1(3) ?
C11B C16B O17B C18B 179.60(18) ?
C16B O17B C18B C19B 151.96(19) ?
O17B C18B C19B C24B 105.4(2) ?
O17B C18B C19B C20B -79.0(2) ?
C24B C19B C20B C21B -0.1(3) ?
C18B C19B C20B C21B -175.94(19) ?
C19B C20B C21B C22B -0.7(3) ?
C19B C20B C21B C35B 179.1(2) ?
C20B C21B C22B C23B 0.5(3) ?
C35B C21B C22B C23B -179.3(2) ?
C20B C21B C22B C36B 179.4(2) ?
C35B C21B C22B C36B -0.4(3) ?
C21B C22B C23B C24B 0.4(3) ?
C36B C22B C23B C24B -178.5(2) ?
C22B C23B C24B C19B -1.1(3) ?
C22B C23B C24B C25B 174.56(17) ?
C20B C19B C24B C23B 0.9(3) ?
C18B C19B C24B C23B 176.48(18) ?
C20B C19B C24B C25B -174.56(17) ?
C18B C19B C24B C25B 1.0(3) ?
C23B C24B C25B O26B 106.7(2) ?
C19B C24B C25B O26B -77.8(2) ?
C24B C25B O26B C27B -179.83(18) ?
C25B O26B C27B C28B -1.5(3) ?
C25B O26B C27B C32B 178.65(19) ?
O26B C27B C28B C29B -178.41(19) ?
C32B C27B C28B C29B 1.4(3) ?
C27B C28B C29B C30B -1.8(4) ?
C28B C29B C30B C31B 0.8(4) ?
C29B C30B C31B C32B 0.6(4) ?
O26B C27B C32B C31B 179.77(18) ?
C28B C27B C32B C31B 0.0(3) ?
O26B C27B C32B C33B 1.2(3) ?
C28B C27B C32B C33B -178.6(2) ?
C30B C31B C32B C27B -1.0(3) ?
C30B C31B C32B C33B 177.8(2) ?
C2B N1B C33B O34B 2.7(4) ?
C2B N1B C33B C32B -178.43(18) ?
C27B C32B C33B O34B 179.0(2) ?
C31B C32B C33B O34B 0.3(3) ?
C27B C32B C33B N1B 0.1(3) ?
C31B C32B C33B N1B -178.6(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24732338
